ABINIT Give name for formatted input file: GaP.in Give name for formatted output file: GaP.out Give root name for generic input files: GaPi Give root name for generic output files: GaPo Give root name for generic temporary files: GaP isfile : WARNING - Finds that output file GaP.out already exists. new name assigned:GaP.outA isfile : WARNING - Finds that output file GaP.outA already exists. new name assigned:GaP.outB isfile : WARNING - Finds that output file GaP.outB already exists. new name assigned:GaP.outC isfile : WARNING - Finds that output file GaP.outC already exists. new name assigned:GaP.outD isfile : WARNING - Finds that output file GaP.outD already exists. new name assigned:GaP.outE .Version 5.7.3 of ABINIT .(sequential version, prepared for a i686_linux_gnu4.1 computer) .Copyright (C) 1998-2009 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Mon 21 Sep 2009. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ === Build Information === Version : 5.7.3 Build target : i686_linux_gnu4.1 Build date : 20090813 === Compiler Suite === C compiler : gnu4.1 CFLAGS : -g -O2 C++ compiler : gnu4.1 CXXFLAGS : -g -O2 Fortran compiler : gnu4.1 FCFLAGS : -g -ffree-line-length-none FC_LDFLAGS : === Optimizations === Debug level : symbols Optimization level : standard Architecture : unknown_unknown === MPI === Parallel build : no Parallel I/O : no MPI CPPFLAGS : === Linear algebra === Library type : abinit Use ScaLAPACK : no === Plug-ins === BigDFT : no ETSF I/O : no ETSF XC : no FoX : no NetCDF : no Wannier90 : no XMLF90 : no === Experimental features === Bindings : no Error handlers : no Exports : no GW double-precision : no Macroave build : yes ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ - input file -> GaP.in - output file -> GaP.outE - root for input files -> GaPi - root for output files -> GaPo instrng : 95 lines of input have been read iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 1 , psp file is ../../../../Psps_for_tests/31-Ga-3d.GGA.fhi read the values zionpsp= 13.0 , pspcod= 6 , lmax= 3 iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 2 , psp file is ../../../../Psps_for_tests/15-P.GGA.fhi read the values zionpsp= 5.0 , pspcod= 6 , lmax= 3 iofn2 : deduce mpsang = 4, n1xccc = 0. invars1m : enter jdtset= 11 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 12 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 13 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 14 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 21 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 22 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 23 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 24 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 31 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 32 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 33 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 34 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 41 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 42 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 43 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 44 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 51 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 52 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 53 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 54 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 61 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 62 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 63 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 64 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 71 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 72 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 73 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 74 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 81 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 8 and mkmem = 8, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 8 and mkqmem = 8, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 8 and mk1mem = 8, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 82 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 83 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 invars1m : enter jdtset= 84 ingeo : use angdeg to generate rprim. ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 3-axis symaxes : the symmetry operation no. 3 is a 2-axis symaxes : the symmetry operation no. 4 is a 2-axis symplanes : the symmetry operation no. 5 is a mirror plane symaxes : the symmetry operation no. 6 is a 3-axis symaxes : the symmetry operation no. 7 is a 3-axis symaxes : the symmetry operation no. 8 is a 3-axis symplanes : the symmetry operation no. 9 is a mirror plane symaxes : the symmetry operation no. 10 is a 2-axis symplanes : the symmetry operation no. 11 is a mirror plane symaxes : the symmetry operation no. 12 is a 3-axis symspgr : the symmetry operation no. 13 is a -4 axis symplanes : the symmetry operation no. 14 is a mirror plane symspgr : the symmetry operation no. 15 is a -4 axis symaxes : the symmetry operation no. 16 is a 3-axis symaxes : the symmetry operation no. 17 is a 3-axis symspgr : the symmetry operation no. 18 is a -4 axis symaxes : the symmetry operation no. 19 is a 3-axis symspgr : the symmetry operation no. 20 is a -4 axis symplanes : the symmetry operation no. 21 is a mirror plane symspgr : the symmetry operation no. 22 is a -4 axis symspgr : the symmetry operation no. 23 is a -4 axis symplanes : the symmetry operation no. 24 is a mirror plane symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 3-axis symaxes : the symmetry operation no. 27 is a 2-axis symaxes : the symmetry operation no. 28 is a 2_1-axis symplanes : the symmetry operation no. 29 is a mirror plane symaxes : the symmetry operation no. 30 is a 3-axis symaxes : the symmetry operation no. 31 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 32 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 33 is a g plane symaxes : the symmetry operation no. 34 is a 2_1-axis symplanes : the symmetry operation no. 35 is a g plane symaxes : the symmetry operation no. 36 is a 3-axis symspgr : the symmetry operation no. 37 is a -4 axis symplanes : the symmetry operation no. 38 is a g plane symspgr : the symmetry operation no. 39 is a -4 axis symaxes : the symmetry operation no. 40 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 41 is a 3-axis symspgr : the symmetry operation no. 42 is a -4 axis symaxes : the symmetry operation no. 43 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 44 is a -4 axis symplanes : the symmetry operation no. 45 is a g plane symspgr : the symmetry operation no. 46 is a -4 axis symspgr : the symmetry operation no. 47 is a -4 axis symplanes : the symmetry operation no. 48 is a g plane symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2-axis symplanes : the symmetry operation no. 53 is a g plane symaxes : the symmetry operation no. 54 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 55 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 56 is a 3-axis symplanes : the symmetry operation no. 57 is a g plane symaxes : the symmetry operation no. 58 is a 2_1-axis symplanes : the symmetry operation no. 59 is a g plane symaxes : the symmetry operation no. 60 is a 3-axis symspgr : the symmetry operation no. 61 is a -4 axis symplanes : the symmetry operation no. 62 is a g plane symspgr : the symmetry operation no. 63 is a -4 axis symaxes : the symmetry operation no. 64 is a 3-axis symaxes : the symmetry operation no. 65 is a 3-axis symspgr : the symmetry operation no. 66 is a -4 axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 68 is a -4 axis symplanes : the symmetry operation no. 69 is a mirror plane symspgr : the symmetry operation no. 70 is a -4 axis symspgr : the symmetry operation no. 71 is a -4 axis symplanes : the symmetry operation no. 72 is a g plane symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 3-axis symaxes : the symmetry operation no. 75 is a 2_1-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symaxes : the symmetry operation no. 78 is a 3-axis symaxes : the symmetry operation no. 79 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 80 is a 3-axis symplanes : the symmetry operation no. 81 is a g plane symaxes : the symmetry operation no. 82 is a 2-axis symplanes : the symmetry operation no. 83 is a g plane symaxes : the symmetry operation no. 84 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 85 is a -4 axis symplanes : the symmetry operation no. 86 is a mirror plane symspgr : the symmetry operation no. 87 is a -4 axis symaxes : the symmetry operation no. 88 is a 3-axis symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 90 is a -4 axis symaxes : the symmetry operation no. 91 is a 3, 3_1 or 3_2 axis symspgr : the symmetry operation no. 92 is a -4 axis symplanes : the symmetry operation no. 93 is a g plane symspgr : the symmetry operation no. 94 is a -4 axis symspgr : the symmetry operation no. 95 is a -4 axis symplanes : the symmetry operation no. 96 is a g plane symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 64 and mkmem = 64, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 64 and mkqmem = 64, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 64 and mk1mem = 64, ground state wf handled in core. invars1 : w90nplot= 0 DATASET 11 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 0 ionmov = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 8 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 8 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 11.559 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.430 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 3.2979 MBytes. memana : allocated an array of 3.298 Mbytes, for testing purposes. memana : allocated 11.559 Mbytes, for testing purposes. The job will continue. DATASET 12 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 0 ionmov = 0 iscf = -2 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 25.869 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 25.869 Mbytes, for testing purposes. The job will continue. DATASET 13 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 13 (RF). intxc = 0 iscf = -3 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 67.014 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 67.014 Mbytes, for testing purposes. The job will continue. DATASET 14 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 14 (RF). intxc = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 67.220 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 67.220 Mbytes, for testing purposes. The job will continue. DATASET 21 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 21. intxc = 0 ionmov = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 8 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 8 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 11.559 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.430 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 3.2979 MBytes. memana : allocated an array of 3.298 Mbytes, for testing purposes. memana : allocated 11.559 Mbytes, for testing purposes. The job will continue. DATASET 22 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 22. intxc = 0 ionmov = 0 iscf = -2 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 25.869 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 25.869 Mbytes, for testing purposes. The job will continue. DATASET 23 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 23 (RF). intxc = 0 iscf = -3 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 67.014 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 67.014 Mbytes, for testing purposes. The job will continue. DATASET 24 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 21 preserves q memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 24 (RF). intxc = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 68.690 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 68.690 Mbytes, for testing purposes. The job will continue. DATASET 31 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 31. intxc = 0 ionmov = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 8 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 8 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 11.559 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.430 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 3.2979 MBytes. memana : allocated an array of 3.298 Mbytes, for testing purposes. memana : allocated 11.559 Mbytes, for testing purposes. The job will continue. DATASET 32 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 32. intxc = 0 ionmov = 0 iscf = -2 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 25.869 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 25.869 Mbytes, for testing purposes. The job will continue. DATASET 33 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 33 (RF). intxc = 0 iscf = -3 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 67.014 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 67.014 Mbytes, for testing purposes. The job will continue. DATASET 34 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 15 + TimeReversal preserves q memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 34 (RF). intxc = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 68.690 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 68.690 Mbytes, for testing purposes. The job will continue. DATASET 41 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 41. intxc = 0 ionmov = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 8 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 8 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 11.559 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.430 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 3.2979 MBytes. memana : allocated an array of 3.298 Mbytes, for testing purposes. memana : allocated 11.559 Mbytes, for testing purposes. The job will continue. DATASET 42 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 42. intxc = 0 ionmov = 0 iscf = -2 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 25.869 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 25.869 Mbytes, for testing purposes. The job will continue. DATASET 43 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 43 (RF). intxc = 0 iscf = -3 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 67.014 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 67.014 Mbytes, for testing purposes. The job will continue. DATASET 44 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 44 (RF). intxc = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 68.690 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 68.690 Mbytes, for testing purposes. The job will continue. DATASET 51 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 51. intxc = 0 ionmov = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 8 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 8 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 11.559 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.430 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 3.2979 MBytes. memana : allocated an array of 3.298 Mbytes, for testing purposes. memana : allocated 11.559 Mbytes, for testing purposes. The job will continue. DATASET 52 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 52. intxc = 0 ionmov = 0 iscf = -2 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 25.869 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 25.869 Mbytes, for testing purposes. The job will continue. DATASET 53 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 53 (RF). intxc = 0 iscf = -3 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 67.014 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 67.014 Mbytes, for testing purposes. The job will continue. DATASET 54 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 11 preserves q memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 54 (RF). intxc = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 68.690 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 68.690 Mbytes, for testing purposes. The job will continue. DATASET 61 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 61. intxc = 0 ionmov = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 8 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 8 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 11.559 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.430 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 3.2979 MBytes. memana : allocated an array of 3.298 Mbytes, for testing purposes. memana : allocated 11.559 Mbytes, for testing purposes. The job will continue. DATASET 62 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 62. intxc = 0 ionmov = 0 iscf = -2 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 25.869 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 25.869 Mbytes, for testing purposes. The job will continue. DATASET 63 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 63 (RF). intxc = 0 iscf = -3 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 67.014 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 67.014 Mbytes, for testing purposes. The job will continue. DATASET 64 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 11 preserves q memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 64 (RF). intxc = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 68.690 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 68.690 Mbytes, for testing purposes. The job will continue. DATASET 71 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 71. intxc = 0 ionmov = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 8 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 8 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 11.559 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.430 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 3.2979 MBytes. memana : allocated an array of 3.298 Mbytes, for testing purposes. memana : allocated 11.559 Mbytes, for testing purposes. The job will continue. DATASET 72 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 72. intxc = 0 ionmov = 0 iscf = -2 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 25.869 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 25.869 Mbytes, for testing purposes. The job will continue. DATASET 73 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 73 (RF). intxc = 0 iscf = -3 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 67.014 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 67.014 Mbytes, for testing purposes. The job will continue. DATASET 74 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 74 (RF). intxc = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 68.690 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 68.690 Mbytes, for testing purposes. The job will continue. DATASET 81 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid symkpt : found identity, with number 1 inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 81. intxc = 0 ionmov = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 8 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 8 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 11.559 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 2.430 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 3.2979 MBytes. memana : allocated an array of 3.298 Mbytes, for testing purposes. memana : allocated 11.559 Mbytes, for testing purposes. The job will continue. DATASET 82 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 2 1 3 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 82. intxc = 0 ionmov = 0 iscf = -2 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 P mgfft = 30 mkmem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 25.869 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 25.869 Mbytes, for testing purposes. The job will continue. DATASET 83 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 83 (RF). intxc = 0 iscf = -3 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 67.014 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 67.014 Mbytes, for testing purposes. The job will continue. DATASET 84 : space group F-4 3 m (#216); Bravais cF (face-center cubic) getkgrid : length of smallest supercell vector (bohr)= 2.955706E+01 Simple Lattice Grid inkpts : istwfk preprocessed, gives following first values (max. 6): 1 1 1 1 1 1 chkneu : initialized the occupation numbers for occopt= 1 spin-unpolarized case : 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 2.000000E+01 best grid ngfft= 30 30 30 max ecut= 2.038045E+01 getng: value of mgfft= 30 and nfft= 27000 getng: values of ngfft(4),ngfft(5),ngfft(6) 31 31 30 getmpw: optimal value of mpw= 1243 getmpw: optimal value of mpw= 1243 getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. symq3 : found symmetry 1 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 21 + TimeReversal preserves q memorf : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 84 (RF). intxc = 0 iscf = 7 xclevel = 2 lmnmax = 4 lnmax = 4 mband = 16 mffmem = 1 mgfft = 30 P mkmem = 64 mkqmem = 64 mk1mem = 64 mpssoang= 4 mpw = 1243 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 64 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 68.690 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 19.424 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ Biggest array : cg(disk), with 19.4239 MBytes. memana : allocated an array of 19.424 Mbytes, for testing purposes. memana : allocated 68.690 Mbytes, for testing purposes. The job will continue. -outvars: echo values of preprocessed input variables -------- acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr amu 6.97230000E+01 3.09737620E+01 diemac 1.20000000E+01 ecut 2.00000000E+01 Hartree getddk11 0 getddk12 0 getddk13 0 getddk14 -1 getddk21 0 getddk22 0 getddk23 0 getddk24 -1 getddk31 0 getddk32 0 getddk33 0 getddk34 -1 getddk41 0 getddk42 0 getddk43 0 getddk44 -1 getddk51 0 getddk52 0 getddk53 0 getddk54 -1 getddk61 0 getddk62 0 getddk63 0 getddk64 -1 getddk71 0 getddk72 0 getddk73 0 getddk74 -1 getddk81 0 getddk82 0 getddk83 0 getddk84 -1 getden11 0 getden12 -1 getden13 -2 getden14 0 getden21 0 getden22 -1 getden23 -2 getden24 0 getden31 0 getden32 -1 getden33 -2 getden34 0 getden41 0 getden42 -1 getden43 -2 getden44 0 getden51 0 getden52 -1 getden53 -2 getden54 0 getden61 0 getden62 -1 getden63 -2 getden64 0 getden71 0 getden72 -1 getden73 -2 getden74 0 getden81 0 getden82 -1 getden83 -2 getden84 0 getwfk11 0 getwfk12 -1 getwfk13 -1 getwfk14 -2 getwfk21 0 getwfk22 -1 getwfk23 -1 getwfk24 -2 getwfk31 0 getwfk32 -1 getwfk33 -1 getwfk34 -2 getwfk41 0 getwfk42 -1 getwfk43 -1 getwfk44 -2 getwfk51 0 getwfk52 -1 getwfk53 -1 getwfk54 -2 getwfk61 0 getwfk62 -1 getwfk63 -1 getwfk64 -2 getwfk71 0 getwfk72 -1 getwfk73 -1 getwfk74 -2 getwfk81 0 getwfk82 -1 getwfk83 -1 getwfk84 -2 getwfq11 0 getwfq12 0 getwfq13 0 getwfq14 -1 getwfq21 0 getwfq22 0 getwfq23 0 getwfq24 -1 getwfq31 0 getwfq32 0 getwfq33 0 getwfq34 -1 getwfq41 0 getwfq42 0 getwfq43 0 getwfq44 -1 getwfq51 0 getwfq52 0 getwfq53 0 getwfq54 -1 getwfq61 0 getwfq62 0 getwfq63 0 getwfq64 -1 getwfq71 0 getwfq72 0 getwfq73 0 getwfq74 -1 getwfq81 0 getwfq82 0 getwfq83 0 getwfq84 -1 iscf11 7 iscf12 -2 iscf13 -3 iscf14 7 iscf21 7 iscf22 -2 iscf23 -3 iscf24 7 iscf31 7 iscf32 -2 iscf33 -3 iscf34 7 iscf41 7 iscf42 -2 iscf43 -3 iscf44 7 iscf51 7 iscf52 -2 iscf53 -3 iscf54 7 iscf61 7 iscf62 -2 iscf63 -3 iscf64 7 iscf71 7 iscf72 -2 iscf73 -3 iscf74 7 iscf81 7 iscf82 -2 iscf83 -3 iscf84 7 istwfk11 2 0 3 0 0 0 7 0 istwfk12 2 0 3 0 0 0 0 0 6 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 5 0 0 0 0 0 8 0 9 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk13 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk14 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk21 2 0 3 0 0 0 7 0 istwfk22 2 0 3 0 0 0 0 0 6 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 5 0 0 0 0 0 8 0 9 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk23 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk24 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk31 2 0 3 0 0 0 7 0 istwfk32 2 0 3 0 0 0 0 0 6 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 5 0 0 0 0 0 8 0 9 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk33 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk34 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk41 2 0 3 0 0 0 7 0 istwfk42 2 0 3 0 0 0 0 0 6 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 5 0 0 0 0 0 8 0 9 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk43 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk44 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk51 2 0 3 0 0 0 7 0 istwfk52 2 0 3 0 0 0 0 0 6 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 5 0 0 0 0 0 8 0 9 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk53 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk54 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk61 2 0 3 0 0 0 7 0 istwfk62 2 0 3 0 0 0 0 0 6 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 5 0 0 0 0 0 8 0 9 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk63 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk64 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk71 2 0 3 0 0 0 7 0 istwfk72 2 0 3 0 0 0 0 0 6 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 5 0 0 0 0 0 8 0 9 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk73 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk74 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk81 2 0 3 0 0 0 7 0 istwfk82 2 0 3 0 0 0 0 0 6 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 5 0 0 0 0 0 8 0 9 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk83 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. istwfk84 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 1 0 0 0 0 0 1 0 1 0 0 0 0 0 0 0 outvar1 : prtvol=0, do not print more k-points. ixc 11 jdtset 11 12 13 14 21 22 23 24 31 32 33 34 41 42 43 44 51 52 53 54 61 62 63 64 71 72 73 74 81 82 83 84 kpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 kpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt14 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt21 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 kpt22 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt23 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt24 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt31 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 kpt32 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt33 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt34 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt41 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 kpt42 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt43 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt44 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt51 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 kpt52 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt53 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt54 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt61 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 kpt62 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt63 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt64 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt71 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 kpt72 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt73 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt74 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt81 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 kpt82 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt83 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kpt84 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 -2.50000000E-01 0.00000000E+00 2.50000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 5.00000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 -2.50000000E-01 5.00000000E-01 5.00000000E-01 -2.50000000E-01 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 outvar1 : prtvol=0, do not print more k-points. kptrlen 2.95570635E+01 kptopt11 1 kptopt12 3 kptopt13 3 kptopt14 3 kptopt21 1 kptopt22 3 kptopt23 3 kptopt24 3 kptopt31 1 kptopt32 3 kptopt33 3 kptopt34 3 kptopt41 1 kptopt42 3 kptopt43 3 kptopt44 3 kptopt51 1 kptopt52 3 kptopt53 3 kptopt54 3 kptopt61 1 kptopt62 3 kptopt63 3 kptopt64 3 kptopt71 1 kptopt72 3 kptopt73 3 kptopt74 3 kptopt81 1 kptopt82 3 kptopt83 3 kptopt84 3 kptrlatt 4 0 0 0 4 0 0 0 4 P mkmem11 8 P mkmem12 64 P mkmem13 64 P mkmem14 64 P mkmem21 8 P mkmem22 64 P mkmem23 64 P mkmem24 64 P mkmem31 8 P mkmem32 64 P mkmem33 64 P mkmem34 64 P mkmem41 8 P mkmem42 64 P mkmem43 64 P mkmem44 64 P mkmem51 8 P mkmem52 64 P mkmem53 64 P mkmem54 64 P mkmem61 8 P mkmem62 64 P mkmem63 64 P mkmem64 64 P mkmem71 8 P mkmem72 64 P mkmem73 64 P mkmem74 64 P mkmem81 8 P mkmem82 64 P mkmem83 64 P mkmem84 64 P mkqmem11 8 P mkqmem12 64 P mkqmem13 64 P mkqmem14 64 P mkqmem21 8 P mkqmem22 64 P mkqmem23 64 P mkqmem24 64 P mkqmem31 8 P mkqmem32 64 P mkqmem33 64 P mkqmem34 64 P mkqmem41 8 P mkqmem42 64 P mkqmem43 64 P mkqmem44 64 P mkqmem51 8 P mkqmem52 64 P mkqmem53 64 P mkqmem54 64 P mkqmem61 8 P mkqmem62 64 P mkqmem63 64 P mkqmem64 64 P mkqmem71 8 P mkqmem72 64 P mkqmem73 64 P mkqmem74 64 P mkqmem81 8 P mkqmem82 64 P mkqmem83 64 P mkqmem84 64 P mk1mem11 8 P mk1mem12 64 P mk1mem13 64 P mk1mem14 64 P mk1mem21 8 P mk1mem22 64 P mk1mem23 64 P mk1mem24 64 P mk1mem31 8 P mk1mem32 64 P mk1mem33 64 P mk1mem34 64 P mk1mem41 8 P mk1mem42 64 P mk1mem43 64 P mk1mem44 64 P mk1mem51 8 P mk1mem52 64 P mk1mem53 64 P mk1mem54 64 P mk1mem61 8 P mk1mem62 64 P mk1mem63 64 P mk1mem64 64 P mk1mem71 8 P mk1mem72 64 P mk1mem73 64 P mk1mem74 64 P mk1mem81 8 P mk1mem82 64 P mk1mem83 64 P mk1mem84 64 natom 2 nband11 16 nband12 16 nband13 16 nband14 16 nband21 16 nband22 16 nband23 16 nband24 16 nband31 16 nband32 16 nband33 16 nband34 16 nband41 16 nband42 16 nband43 16 nband44 16 nband51 16 nband52 16 nband53 16 nband54 16 nband61 16 nband62 16 nband63 16 nband64 16 nband71 16 nband72 16 nband73 16 nband74 16 nband81 16 nband82 16 nband83 16 nband84 16 ndtset 32 ngfft 30 30 30 nkpt11 8 nkpt12 64 nkpt13 64 nkpt14 64 nkpt21 8 nkpt22 64 nkpt23 64 nkpt24 64 nkpt31 8 nkpt32 64 nkpt33 64 nkpt34 64 nkpt41 8 nkpt42 64 nkpt43 64 nkpt44 64 nkpt51 8 nkpt52 64 nkpt53 64 nkpt54 64 nkpt61 8 nkpt62 64 nkpt63 64 nkpt64 64 nkpt71 8 nkpt72 64 nkpt73 64 nkpt74 64 nkpt81 8 nkpt82 64 nkpt83 64 nkpt84 64 nqpt11 0 nqpt12 0 nqpt13 0 nqpt14 1 nqpt21 0 nqpt22 0 nqpt23 0 nqpt24 1 nqpt31 0 nqpt32 0 nqpt33 0 nqpt34 1 nqpt41 0 nqpt42 0 nqpt43 0 nqpt44 1 nqpt51 0 nqpt52 0 nqpt53 0 nqpt54 1 nqpt61 0 nqpt62 0 nqpt63 0 nqpt64 1 nqpt71 0 nqpt72 0 nqpt73 0 nqpt74 1 nqpt81 0 nqpt82 0 nqpt83 0 nqpt84 1 nstep11 20 nstep12 40 nstep13 40 nstep14 24 nstep21 20 nstep22 40 nstep23 40 nstep24 24 nstep31 20 nstep32 40 nstep33 40 nstep34 24 nstep41 20 nstep42 40 nstep43 40 nstep44 24 nstep51 20 nstep52 40 nstep53 40 nstep54 24 nstep61 20 nstep62 40 nstep63 40 nstep64 24 nstep71 20 nstep72 40 nstep73 40 nstep74 24 nstep81 20 nstep82 40 nstep83 40 nstep84 24 nsym 24 ntime 30 ntypat 2 occ11 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ13 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ14 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ21 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ23 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ24 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ31 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ33 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ34 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ41 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ43 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ44 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ51 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ53 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ54 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ61 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ63 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ64 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ71 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ73 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ74 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ81 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ83 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ84 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optdriver11 0 optdriver12 0 optdriver13 1 optdriver14 1 optdriver21 0 optdriver22 0 optdriver23 1 optdriver24 1 optdriver31 0 optdriver32 0 optdriver33 1 optdriver34 1 optdriver41 0 optdriver42 0 optdriver43 1 optdriver44 1 optdriver51 0 optdriver52 0 optdriver53 1 optdriver54 1 optdriver61 0 optdriver62 0 optdriver63 1 optdriver64 1 optdriver71 0 optdriver72 0 optdriver73 1 optdriver74 1 optdriver81 0 optdriver82 0 optdriver83 1 optdriver84 1 qpt11 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt12 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt13 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt14 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt21 2.50000000E-01 0.00000000E+00 0.00000000E+00 qpt22 2.50000000E-01 0.00000000E+00 0.00000000E+00 qpt23 2.50000000E-01 0.00000000E+00 0.00000000E+00 qpt24 2.50000000E-01 0.00000000E+00 0.00000000E+00 qpt31 2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt32 2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt33 2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt34 2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt41 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt42 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt43 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt44 5.00000000E-01 0.00000000E+00 0.00000000E+00 qpt51 5.00000000E-01 2.50000000E-01 0.00000000E+00 qpt52 5.00000000E-01 2.50000000E-01 0.00000000E+00 qpt53 5.00000000E-01 2.50000000E-01 0.00000000E+00 qpt54 5.00000000E-01 2.50000000E-01 0.00000000E+00 qpt61 -2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt62 -2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt63 -2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt64 -2.50000000E-01 2.50000000E-01 0.00000000E+00 qpt71 5.00000000E-01 5.00000000E-01 0.00000000E+00 qpt72 5.00000000E-01 5.00000000E-01 0.00000000E+00 qpt73 5.00000000E-01 5.00000000E-01 0.00000000E+00 qpt74 5.00000000E-01 5.00000000E-01 0.00000000E+00 qpt81 -2.50000000E-01 5.00000000E-01 2.50000000E-01 qpt82 -2.50000000E-01 5.00000000E-01 2.50000000E-01 qpt83 -2.50000000E-01 5.00000000E-01 2.50000000E-01 qpt84 -2.50000000E-01 5.00000000E-01 2.50000000E-01 rfatpol11 1 1 rfatpol12 1 1 rfatpol13 1 1 rfatpol14 1 2 rfatpol21 1 1 rfatpol22 1 1 rfatpol23 1 1 rfatpol24 1 2 rfatpol31 1 1 rfatpol32 1 1 rfatpol33 1 1 rfatpol34 1 2 rfatpol41 1 1 rfatpol42 1 1 rfatpol43 1 1 rfatpol44 1 2 rfatpol51 1 1 rfatpol52 1 1 rfatpol53 1 1 rfatpol54 1 2 rfatpol61 1 1 rfatpol62 1 1 rfatpol63 1 1 rfatpol64 1 2 rfatpol71 1 1 rfatpol72 1 1 rfatpol73 1 1 rfatpol74 1 2 rfatpol81 1 1 rfatpol82 1 1 rfatpol83 1 1 rfatpol84 1 2 rfdir11 0 0 0 rfdir12 0 0 0 rfdir13 1 1 1 rfdir14 1 1 1 rfdir21 0 0 0 rfdir22 0 0 0 rfdir23 1 1 1 rfdir24 1 1 1 rfdir31 0 0 0 rfdir32 0 0 0 rfdir33 1 1 1 rfdir34 1 1 1 rfdir41 0 0 0 rfdir42 0 0 0 rfdir43 1 1 1 rfdir44 1 1 1 rfdir51 0 0 0 rfdir52 0 0 0 rfdir53 1 1 1 rfdir54 1 1 1 rfdir61 0 0 0 rfdir62 0 0 0 rfdir63 1 1 1 rfdir64 1 1 1 rfdir71 0 0 0 rfdir72 0 0 0 rfdir73 1 1 1 rfdir74 1 1 1 rfdir81 0 0 0 rfdir82 0 0 0 rfdir83 1 1 1 rfdir84 1 1 1 rfelfd11 0 rfelfd12 0 rfelfd13 2 rfelfd14 3 rfelfd21 0 rfelfd22 0 rfelfd23 2 rfelfd24 3 rfelfd31 0 rfelfd32 0 rfelfd33 2 rfelfd34 3 rfelfd41 0 rfelfd42 0 rfelfd43 2 rfelfd44 3 rfelfd51 0 rfelfd52 0 rfelfd53 2 rfelfd54 3 rfelfd61 0 rfelfd62 0 rfelfd63 2 rfelfd64 3 rfelfd71 0 rfelfd72 0 rfelfd73 2 rfelfd74 3 rfelfd81 0 rfelfd82 0 rfelfd83 2 rfelfd84 3 rfphon11 0 rfphon12 0 rfphon13 0 rfphon14 1 rfphon21 0 rfphon22 0 rfphon23 0 rfphon24 1 rfphon31 0 rfphon32 0 rfphon33 0 rfphon34 1 rfphon41 0 rfphon42 0 rfphon43 0 rfphon44 1 rfphon51 0 rfphon52 0 rfphon53 0 rfphon54 1 rfphon61 0 rfphon62 0 rfphon63 0 rfphon64 1 rfphon71 0 rfphon72 0 rfphon73 0 rfphon74 1 rfphon81 0 rfphon82 0 rfphon83 0 rfphon84 1 rprim 0.0000000000E+00 5.2250000000E+00 5.2250000000E+00 5.2250000000E+00 0.0000000000E+00 5.2250000000E+00 5.2250000000E+00 5.2250000000E+00 0.0000000000E+00 spgroup 216 symrel 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 tolvrs11 1.00000000E-18 tolvrs12 0.00000000E+00 tolvrs13 0.00000000E+00 tolvrs14 1.00000000E-08 tolvrs21 1.00000000E-18 tolvrs22 0.00000000E+00 tolvrs23 0.00000000E+00 tolvrs24 1.00000000E-08 tolvrs31 1.00000000E-18 tolvrs32 0.00000000E+00 tolvrs33 0.00000000E+00 tolvrs34 1.00000000E-08 tolvrs41 1.00000000E-18 tolvrs42 0.00000000E+00 tolvrs43 0.00000000E+00 tolvrs44 1.00000000E-08 tolvrs51 1.00000000E-18 tolvrs52 0.00000000E+00 tolvrs53 0.00000000E+00 tolvrs54 1.00000000E-08 tolvrs61 1.00000000E-18 tolvrs62 0.00000000E+00 tolvrs63 0.00000000E+00 tolvrs64 1.00000000E-08 tolvrs71 1.00000000E-18 tolvrs72 0.00000000E+00 tolvrs73 0.00000000E+00 tolvrs74 1.00000000E-08 tolvrs81 1.00000000E-18 tolvrs82 0.00000000E+00 tolvrs83 0.00000000E+00 tolvrs84 1.00000000E-08 tolwfr11 0.00000000E+00 tolwfr12 1.00000000E-22 tolwfr13 1.00000000E-20 tolwfr14 0.00000000E+00 tolwfr21 0.00000000E+00 tolwfr22 1.00000000E-22 tolwfr23 1.00000000E-20 tolwfr24 0.00000000E+00 tolwfr31 0.00000000E+00 tolwfr32 1.00000000E-22 tolwfr33 1.00000000E-20 tolwfr34 0.00000000E+00 tolwfr41 0.00000000E+00 tolwfr42 1.00000000E-22 tolwfr43 1.00000000E-20 tolwfr44 0.00000000E+00 tolwfr51 0.00000000E+00 tolwfr52 1.00000000E-22 tolwfr53 1.00000000E-20 tolwfr54 0.00000000E+00 tolwfr61 0.00000000E+00 tolwfr62 1.00000000E-22 tolwfr63 1.00000000E-20 tolwfr64 0.00000000E+00 tolwfr71 0.00000000E+00 tolwfr72 1.00000000E-22 tolwfr73 1.00000000E-20 tolwfr74 0.00000000E+00 tolwfr81 0.00000000E+00 tolwfr82 1.00000000E-22 tolwfr83 1.00000000E-20 tolwfr84 0.00000000E+00 tsmear 1.00000000E-02 Hartree typat 1 2 wtk11 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750 0.04688 0.09375 wtk12 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk13 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk14 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk21 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750 0.04688 0.09375 wtk22 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk23 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk24 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk31 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750 0.04688 0.09375 wtk32 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk33 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk34 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk41 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750 0.04688 0.09375 wtk42 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk43 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk44 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk51 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750 0.04688 0.09375 wtk52 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk53 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk54 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk61 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750 0.04688 0.09375 wtk62 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk63 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk64 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk71 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750 0.04688 0.09375 wtk72 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk73 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk74 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk81 0.01563 0.12500 0.06250 0.09375 0.37500 0.18750 0.04688 0.09375 wtk82 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk83 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. wtk84 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 0.01563 outvar1 : prtvol=0, do not print more k-points. xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3824754574E+00 1.3824754574E+00 1.3824754574E+00 xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.6125000000E+00 2.6125000000E+00 2.6125000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 31.00000 15.00000 ================================================================================ chkinp: machine precision is 2.2204460492503131E-16 chkinp: Checking input parameters for consistency, jdtset=11. chkinp: Checking input parameters for consistency, jdtset=12. chkinp: Checking input parameters for consistency, jdtset=13. chkinp: Checking input parameters for consistency, jdtset=14. chkinp: Checking input parameters for consistency, jdtset=21. chkinp: Checking input parameters for consistency, jdtset=22. chkinp: Checking input parameters for consistency, jdtset=23. chkinp: Checking input parameters for consistency, jdtset=24. chkinp: Checking input parameters for consistency, jdtset=31. chkinp: Checking input parameters for consistency, jdtset=32. chkinp: Checking input parameters for consistency, jdtset=33. chkinp: Checking input parameters for consistency, jdtset=34. chkinp: Checking input parameters for consistency, jdtset=41. chkinp: Checking input parameters for consistency, jdtset=42. chkinp: Checking input parameters for consistency, jdtset=43. chkinp: Checking input parameters for consistency, jdtset=44. chkinp: Checking input parameters for consistency, jdtset=51. chkinp: Checking input parameters for consistency, jdtset=52. chkinp: Checking input parameters for consistency, jdtset=53. chkinp: Checking input parameters for consistency, jdtset=54. chkinp: Checking input parameters for consistency, jdtset=61. chkinp: Checking input parameters for consistency, jdtset=62. chkinp: Checking input parameters for consistency, jdtset=63. chkinp: Checking input parameters for consistency, jdtset=64. chkinp: Checking input parameters for consistency, jdtset=71. chkinp: Checking input parameters for consistency, jdtset=72. chkinp: Checking input parameters for consistency, jdtset=73. chkinp: Checking input parameters for consistency, jdtset=74. chkinp: Checking input parameters for consistency, jdtset=81. chkinp: Checking input parameters for consistency, jdtset=82. chkinp: Checking input parameters for consistency, jdtset=83. chkinp: Checking input parameters for consistency, jdtset=84. ================================================================================ == DATASET 11 ================================================================== dtsetcopy : copying area algalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area istwfk the actual size ( 64) of the index ( 1) differs from its standard size ( 8) dtsetcopy : copying area kberry the actual size ( 20) of the index ( 2) differs from its standard size ( 1) dtsetcopy : copying area nband the actual size ( 64) of the index ( 1) differs from its standard size ( 1) dtsetcopy : copying area kpt the actual size ( 64) of the index ( 2) differs from its standard size ( 8) dtsetcopy : copying area kptns the actual size ( 64) of the index ( 2) differs from its standard size ( 8) dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 2) differs from its standard size ( 0) dtsetcopy : copying area occ_orig the actual size ( 1024) of the index ( 1) differs from its standard size ( 128) dtsetcopy : copying area shiftk the actual size ( 8) of the index ( 2) differs from its standard size ( 1) dtsetcopy : copying area wtk the actual size ( 64) of the index ( 1) differs from its standard size ( 8) getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. Unit cell volume ucvol= 2.8529153E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 - pspatm: opening atomic psp file ../../../../Psps_for_tests/31-Ga-3d.GGA.fhi gallium, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l= 0 local 31.00000 13.00000 11001 znucl, zion, pspdat 6 11 3 0 529 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.024700 amesh (Hamman grid) pspatm: epsatm= 53.16352970 --- l ekb(1:nproj) --> 1 2.299789 2 -11.074658 3 -1.901993 pspatm: atomic psp has been read and splines computed - pspatm: opening atomic psp file ../../../../Psps_for_tests/15-P.GGA.fhi phosphorus, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l= 2 local 15.00000 5.00000 21003 znucl, zion, pspdat 6 11 3 2 499 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.024700 amesh (Hamman grid) pspatm: epsatm= 1.26983417 --- l ekb(1:nproj) --> 0 4.175676 1 2.277966 3 -1.487146 pspatm: atomic psp has been read and splines computed 9.79800550E+02 ecore*ucvol(ha*bohr**3) wfconv: 16 bands initialized randomly with npw= 622, for ikpt= 1 wfconv: 16 bands initialized randomly with npw= 1227, for ikpt= 2 wfconv: 16 bands initialized randomly with npw= 597, for ikpt= 3 wfconv: 16 bands initialized randomly with npw= 1243, for ikpt= 4 wfconv: 16 bands initialized randomly with npw= 1217, for ikpt= 5 wfconv: 16 bands initialized randomly with npw= 1211, for ikpt= 6 wfconv: 16 bands initialized randomly with npw= 617, for ikpt= 7 wfconv: 16 bands initialized randomly with npw= 1216, for ikpt= 8 setup2: Arith. and geom. avg. npw (full set) are 1219.234 1219.179 symatm: atom number 1 is reached starting at atom 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symatm: atom number 2 is reached starting at atom 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 initro : for itypat= 1, take decay length= 0.6000, initro : indeed, coreel= 18.0000, nval= 13 and densty= 0.0000E+00. initro : for itypat= 2, take decay length= 1.0000, initro : indeed, coreel= 10.0000, nval= 5 and densty= 0.0000E+00. ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor dtset%ntypat, psps%usepaw 2 0 lmax_diel, pawtab(:)%lcut_size 0 maxval(pawtab(:)%lcut_size) -2147483647 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 ewald : nr and ng are 3 and 11 ITER STEP NUMBER 1 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 9.29E-02 1.75E-01 4.19E-01 4.09E-01 6.48E-01 3.25E-01 2.10E-01 3.90E-01 res: 4.45E-01 1.57E-01 6.24E-01 1.47E-01 2.22E-01 2.50E-01 3.79E-01 2.23E-01 ene: -7.38E-01 -6.92E-01 -6.46E-01 -3.94E-01 -2.78E-01 -7.78E-02 7.68E-02 1.20E-01 ene: 1.58E-01 2.38E-01 3.45E-01 3.68E-01 4.49E-01 4.83E-01 5.88E-01 6.87E-01 res: 3.80E-03 4.48E-03 1.08E-02 5.99E-02 4.63E-02 1.21E-01 1.88E-02 5.92E-03 res: 2.37E-02 1.98E-02 1.10E-02 1.52E-02 2.98E-02 2.35E-02 2.79E-02 1.44E-02 ene: -8.26E-01 -8.25E-01 -8.19E-01 -8.14E-01 -7.98E-01 -4.13E-01 2.76E-02 2.94E-02 ene: 3.21E-02 4.17E-02 2.02E-01 2.03E-01 2.04E-01 3.65E-01 4.35E-01 5.34E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -8.2569E-01 -8.2463E-01 -8.1933E-01 -8.1383E-01 -7.9845E-01 -4.1296E-01 2.7556E-02 2.9438E-02 3.2133E-02 4.1713E-02 2.0237E-01 2.0283E-01 2.0350E-01 3.6510E-01 4.3505E-01 5.3436E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 1.93E-01 3.83E-01 3.09E-01 3.49E-01 6.44E-01 3.83E-01 3.43E-01 3.67E-01 res: 2.35E-01 2.04E-01 5.24E-01 2.41E-01 3.33E-01 2.25E-01 2.47E-01 2.00E-01 ene: -7.15E-01 -6.85E-01 -6.35E-01 -4.61E-01 -2.61E-01 -5.37E-02 9.49E-02 1.33E-01 ene: 1.85E-01 2.62E-01 3.19E-01 4.23E-01 4.78E-01 5.18E-01 6.26E-01 7.34E-01 res: 3.60E-03 5.48E-03 1.13E-02 1.90E-02 3.41E-02 3.23E-01 5.30E-02 6.60E-02 res: 3.01E-02 5.96E-02 9.52E-03 2.62E-02 2.80E-02 7.77E-02 1.66E-02 5.55E-02 ene: -8.09E-01 -8.08E-01 -8.03E-01 -7.98E-01 -7.71E-01 -3.75E-01 -1.10E-01 1.64E-02 ene: 1.97E-02 9.08E-02 2.38E-01 2.51E-01 2.93E-01 4.13E-01 4.27E-01 4.51E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 14 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -8.0874E-01 -8.0820E-01 -8.0323E-01 -7.9846E-01 -7.7123E-01 -3.7507E-01 -1.1044E-01 1.6426E-02 1.9714E-02 9.0813E-02 2.3825E-01 2.5136E-01 2.9290E-01 4.1347E-01 4.2695E-01 4.5139E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 1.81E-01 3.53E-01 2.53E-01 2.53E-01 5.77E-01 1.98E-01 3.87E-01 3.34E-01 res: 2.97E-01 4.14E-01 4.23E-01 5.28E-01 2.70E-01 2.75E-01 2.26E-01 3.59E-01 ene: -6.97E-01 -6.37E-01 -6.30E-01 -5.61E-01 -2.45E-01 -6.97E-02 -4.74E-02 1.12E-01 ene: 2.08E-01 2.37E-01 3.66E-01 4.37E-01 5.19E-01 5.67E-01 5.89E-01 6.92E-01 res: 4.30E-03 6.07E-03 8.59E-03 1.21E-02 1.88E-02 5.58E-02 1.80E-01 1.73E-02 res: 6.42E-02 2.12E-02 1.91E-02 1.25E-02 1.25E-02 9.51E-03 1.09E-02 1.33E-02 ene: -7.90E-01 -7.77E-01 -7.73E-01 -7.64E-01 -7.22E-01 -3.54E-01 -1.89E-01 -1.17E-03 ene: 1.59E-03 7.21E-02 2.38E-01 2.43E-01 3.82E-01 4.17E-01 4.77E-01 4.90E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 21 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -7.8974E-01 -7.7731E-01 -7.7275E-01 -7.6381E-01 -7.2187E-01 -3.5418E-01 -1.8883E-01 -1.1714E-03 1.5933E-03 7.2136E-02 2.3844E-01 2.4252E-01 3.8238E-01 4.1713E-01 4.7721E-01 4.9036E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 1.94E-01 2.35E-01 3.26E-01 2.85E-01 4.14E-01 3.36E-01 5.13E-01 2.71E-01 res: 2.34E-01 3.47E-01 2.20E-01 4.67E-01 2.36E-01 2.85E-01 4.65E-01 3.00E-01 ene: -7.25E-01 -6.69E-01 -6.19E-01 -5.22E-01 -2.59E-01 -5.25E-02 8.08E-02 1.69E-01 ene: 2.20E-01 2.71E-01 3.37E-01 4.77E-01 5.14E-01 5.70E-01 6.32E-01 6.98E-01 res: 4.64E-03 6.55E-03 1.34E-02 2.68E-02 3.40E-02 2.79E-01 4.84E-02 3.01E-02 res: 3.80E-02 3.26E-02 8.24E-02 2.69E-02 3.85E-02 7.44E-02 7.52E-02 5.39E-02 ene: -8.25E-01 -8.19E-01 -8.15E-01 -8.14E-01 -8.00E-01 -3.64E-01 -1.16E-01 -8.05E-03 ene: -6.70E-04 1.09E-01 1.96E-01 2.95E-01 3.17E-01 3.67E-01 4.81E-01 6.12E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 28 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -8.2462E-01 -8.1900E-01 -8.1500E-01 -8.1361E-01 -7.9963E-01 -3.6360E-01 -1.1639E-01 -8.0508E-03 -6.7024E-04 1.0914E-01 1.9557E-01 2.9460E-01 3.1674E-01 3.6667E-01 4.8110E-01 6.1222E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 2.32E-01 2.44E-01 2.33E-01 2.62E-01 4.91E-01 2.90E-01 3.79E-01 5.52E-01 res: 5.15E-01 1.76E-01 4.33E-01 3.34E-01 1.45E-01 1.23E-01 7.65E-01 2.53E-01 ene: -7.39E-01 -7.14E-01 -6.79E-01 -6.46E-01 -2.34E-01 -6.67E-02 -2.24E-02 7.30E-02 ene: 1.88E-01 2.31E-01 3.46E-01 3.85E-01 5.21E-01 5.53E-01 6.09E-01 7.01E-01 res: 2.17E-03 3.26E-03 5.05E-03 8.55E-03 1.27E-01 1.26E-01 4.49E-02 2.13E-02 res: 3.97E-02 1.83E-02 4.77E-03 6.05E-03 7.77E-02 2.64E-02 1.38E-02 2.87E-02 ene: -8.13E-01 -8.00E-01 -7.91E-01 -7.82E-01 -7.53E-01 -3.41E-01 -1.89E-01 -6.26E-02 ene: -2.56E-02 1.22E-01 2.24E-01 3.07E-01 3.17E-01 4.59E-01 4.99E-01 5.38E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 35 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -8.1298E-01 -8.0041E-01 -7.9126E-01 -7.8175E-01 -7.5257E-01 -3.4150E-01 -1.8948E-01 -6.2613E-02 -2.5635E-02 1.2163E-01 2.2416E-01 3.0688E-01 3.1697E-01 4.5908E-01 4.9864E-01 5.3789E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 2.22E-01 3.70E-01 3.10E-01 3.62E-01 2.95E-01 3.81E-01 2.57E-01 3.20E-01 res: 3.38E-01 7.52E-01 1.74E-01 4.37E-01 3.15E-01 4.25E-01 3.63E-01 1.66E-01 ene: -7.15E-01 -6.79E-01 -6.48E-01 -5.82E-01 -2.72E-01 -8.06E-02 4.09E-02 6.49E-02 ene: 1.49E-01 2.76E-01 3.71E-01 4.17E-01 5.01E-01 5.77E-01 6.10E-01 7.01E-01 res: 3.40E-03 5.87E-03 7.95E-03 1.26E-02 1.33E-01 1.19E-01 2.64E-02 3.38E-02 res: 2.52E-02 1.84E-02 9.35E-03 1.03E-02 2.40E-02 2.62E-02 4.07E-02 2.00E-02 ene: -7.99E-01 -7.97E-01 -7.87E-01 -7.80E-01 -7.44E-01 -3.57E-01 -1.70E-01 -6.45E-02 ene: 5.77E-04 1.29E-01 2.49E-01 2.69E-01 2.98E-01 4.07E-01 4.62E-01 5.42E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 42 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -7.9865E-01 -7.9671E-01 -7.8724E-01 -7.8021E-01 -7.4355E-01 -3.5713E-01 -1.6954E-01 -6.4547E-02 5.7704E-04 1.2861E-01 2.4880E-01 2.6903E-01 2.9827E-01 4.0699E-01 4.6217E-01 5.4227E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 3.51E-01 5.00E-01 4.60E-01 6.35E-01 3.04E-01 2.01E-01 3.27E-01 2.49E-01 res: 2.45E-01 2.82E-01 7.45E-01 4.62E-01 3.71E-01 2.55E-01 3.07E-01 3.29E-01 ene: -7.33E-01 -6.93E-01 -6.72E-01 -6.04E-01 -5.12E-01 -1.15E-01 -6.22E-02 9.10E-02 ene: 1.02E-01 2.02E-01 2.65E-01 4.71E-01 5.98E-01 6.42E-01 6.80E-01 8.45E-01 res: 3.33E-03 8.80E-03 1.44E-02 1.34E-02 3.37E-02 2.78E-02 2.55E-02 6.79E-03 res: 1.85E-02 1.59E-02 9.79E-03 3.57E-03 1.38E-02 7.19E-03 1.40E-02 2.30E-02 ene: -8.54E-01 -8.30E-01 -8.03E-01 -7.87E-01 -7.85E-01 -3.24E-01 -2.11E-01 -4.62E-02 ene: -4.30E-02 9.05E-02 1.55E-01 4.02E-01 4.03E-01 4.29E-01 5.30E-01 5.51E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 49 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -8.5378E-01 -8.2953E-01 -8.0312E-01 -7.8711E-01 -7.8536E-01 -3.2409E-01 -2.1142E-01 -4.6197E-02 -4.3014E-02 9.0525E-02 1.5472E-01 4.0194E-01 4.0264E-01 4.2861E-01 5.2988E-01 5.5134E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 1.61E-01 3.20E-01 5.16E-01 5.94E-01 3.41E-01 3.36E-01 2.81E-01 2.71E-01 res: 3.26E-01 1.51E-01 3.41E-01 5.71E-01 3.07E-01 2.74E-01 2.63E-01 3.63E-01 ene: -7.20E-01 -6.77E-01 -6.56E-01 -5.96E-01 -2.41E-01 -1.66E-01 -9.40E-03 1.88E-02 ene: 6.94E-02 2.50E-01 3.58E-01 4.49E-01 4.94E-01 5.61E-01 6.38E-01 8.28E-01 res: 3.39E-03 6.46E-03 6.91E-03 1.20E-02 1.14E-01 7.04E-02 2.81E-02 1.02E-02 res: 3.70E-02 6.59E-03 6.94E-03 6.42E-03 9.42E-03 7.37E-03 1.17E-02 3.02E-02 ene: -8.10E-01 -8.09E-01 -7.92E-01 -7.80E-01 -7.69E-01 -3.23E-01 -2.11E-01 -7.40E-02 ene: -6.02E-02 1.62E-01 2.51E-01 2.83E-01 2.89E-01 4.60E-01 4.69E-01 5.68E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 56 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -8.0986E-01 -8.0863E-01 -7.9187E-01 -7.7990E-01 -7.6900E-01 -3.2254E-01 -2.1134E-01 -7.4036E-02 -6.0154E-02 1.6237E-01 2.5099E-01 2.8337E-01 2.8859E-01 4.6006E-01 4.6896E-01 5.6799E-01 Total charge density [el/Bohr^3] , Maximum= 1.9059E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 1.3890E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 1 -70.345921665967 -7.035E+01 3.228E-01 7.079E+02 0.000E+00 0.000E+00 scprqt: = -3.3262198E-01 hartree Simple mixing update: residual square of the potential : 411.362883273607 ITER STEP NUMBER 2 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.06E-03 4.04E-03 3.89E-03 3.89E-03 5.82E-03 1.71E-03 2.57E-03 2.97E-03 res: 3.18E-03 2.88E-03 2.39E-04 2.52E-04 3.17E-04 3.61E-03 4.45E-03 3.43E-02 ene: -3.70E-01 -3.05E-01 -3.04E-01 -3.04E-01 -3.04E-01 -3.01E-01 8.76E-02 8.76E-02 ene: 8.76E-02 1.26E-01 2.20E-01 2.20E-01 2.20E-01 3.90E-01 4.55E-01 4.63E-01 res: 3.98E-07 2.76E-06 1.41E-05 5.89E-06 7.32E-06 3.79E-05 2.53E-08 3.73E-08 res: 7.91E-08 1.94E-06 5.50E-09 2.58E-08 1.59E-07 2.08E-06 1.80E-06 6.77E-05 ene: -3.71E-01 -3.05E-01 -3.05E-01 -3.04E-01 -3.04E-01 -3.04E-01 8.76E-02 8.76E-02 ene: 8.76E-02 1.26E-01 2.20E-01 2.20E-01 2.20E-01 3.90E-01 4.55E-01 4.56E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 63 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.7052E-01 -3.0471E-01 -3.0471E-01 -3.0378E-01 -3.0378E-01 -3.0378E-01 8.7634E-02 8.7634E-02 8.7634E-02 1.2565E-01 2.1952E-01 2.1952E-01 2.1952E-01 3.9015E-01 4.5547E-01 4.5554E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 3.84E-03 4.09E-03 4.56E-03 3.52E-03 4.80E-03 2.34E-03 3.27E-03 2.41E-03 res: 2.55E-03 3.69E-03 1.25E-03 1.97E-03 3.72E-03 4.07E-03 4.07E-03 4.62E-03 ene: -3.50E-01 -2.93E-01 -2.93E-01 -2.91E-01 -2.84E-01 -2.83E-01 -5.77E-02 6.19E-02 ene: 6.20E-02 1.48E-01 2.54E-01 2.54E-01 3.07E-01 4.26E-01 4.26E-01 4.44E-01 res: 8.59E-07 6.20E-06 8.22E-06 6.47E-06 6.34E-06 1.40E-05 1.03E-06 9.17E-08 res: 7.42E-07 2.66E-06 4.27E-08 1.34E-06 1.08E-06 2.63E-06 6.02E-06 7.97E-06 ene: -3.50E-01 -2.93E-01 -2.93E-01 -2.91E-01 -2.84E-01 -2.84E-01 -5.79E-02 6.19E-02 ene: 6.19E-02 1.48E-01 2.54E-01 2.54E-01 3.07E-01 4.26E-01 4.26E-01 4.44E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 70 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.5014E-01 -2.9281E-01 -2.9281E-01 -2.9133E-01 -2.8362E-01 -2.8362E-01 -5.7893E-02 6.1891E-02 6.1891E-02 1.4787E-01 2.5364E-01 2.5364E-01 3.0682E-01 4.2564E-01 4.2564E-01 4.4407E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 4.01E-03 3.81E-03 3.24E-03 2.57E-03 6.32E-03 2.14E-03 1.82E-03 1.81E-03 res: 1.92E-03 3.68E-03 2.07E-03 1.87E-03 3.72E-03 2.77E-03 1.86E-03 4.91E-03 ene: -3.22E-01 -2.78E-01 -2.77E-01 -2.53E-01 -2.53E-01 -2.42E-01 -1.59E-01 4.42E-02 ene: 4.42E-02 1.33E-01 2.60E-01 2.60E-01 3.97E-01 4.63E-01 5.08E-01 5.09E-01 res: 3.74E-07 5.67E-06 2.51E-05 9.78E-06 2.04E-05 2.55E-06 2.12E-07 5.17E-08 res: 1.22E-07 3.86E-07 2.95E-08 8.50E-07 1.86E-06 2.63E-06 5.40E-06 1.35E-04 ene: -3.22E-01 -2.78E-01 -2.78E-01 -2.53E-01 -2.53E-01 -2.42E-01 -1.59E-01 4.42E-02 ene: 4.42E-02 1.33E-01 2.60E-01 2.60E-01 3.97E-01 4.63E-01 5.08E-01 5.08E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 77 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.2227E-01 -2.7781E-01 -2.7781E-01 -2.5296E-01 -2.5296E-01 -2.4232E-01 -1.5900E-01 4.4184E-02 4.4184E-02 1.3286E-01 2.6037E-01 2.6037E-01 3.9666E-01 4.6311E-01 5.0752E-01 5.0771E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 4.25E-03 2.77E-03 3.62E-03 3.96E-03 5.12E-03 1.80E-03 2.44E-03 1.80E-03 res: 1.89E-03 3.13E-03 2.52E-03 1.60E-03 2.01E-03 4.57E-03 4.10E-03 3.69E-02 ene: -3.46E-01 -3.02E-01 -3.01E-01 -3.01E-01 -2.99E-01 -2.93E-01 -5.38E-02 2.40E-02 ene: 2.40E-02 1.62E-01 2.17E-01 3.23E-01 3.23E-01 3.70E-01 4.85E-01 5.43E-01 res: 3.88E-07 4.53E-06 9.61E-06 1.46E-05 8.75E-06 2.23E-05 7.02E-07 3.14E-07 res: 3.33E-07 2.97E-07 2.28E-06 1.76E-07 2.32E-06 3.87E-06 1.62E-05 1.02E-03 ene: -3.46E-01 -3.02E-01 -3.01E-01 -3.01E-01 -2.99E-01 -2.94E-01 -5.39E-02 2.39E-02 ene: 2.39E-02 1.62E-01 2.17E-01 3.23E-01 3.23E-01 3.70E-01 4.85E-01 5.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 84 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.4578E-01 -3.0174E-01 -3.0097E-01 -3.0097E-01 -2.9888E-01 -2.9399E-01 -5.3898E-02 2.3936E-02 2.3936E-02 1.6157E-01 2.1682E-01 3.2302E-01 3.2302E-01 3.7010E-01 4.8457E-01 5.2976E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 3.32E-03 3.76E-03 3.51E-03 3.32E-03 5.59E-03 2.22E-03 2.01E-03 1.92E-03 res: 1.67E-03 3.66E-03 3.11E-03 2.41E-03 2.62E-03 4.14E-03 4.74E-03 5.93E-03 ene: -3.25E-01 -2.96E-01 -2.83E-01 -2.77E-01 -2.68E-01 -2.51E-01 -1.43E-01 -3.11E-02 ene: 1.08E-02 1.75E-01 2.60E-01 3.24E-01 3.40E-01 4.76E-01 5.13E-01 5.53E-01 res: 2.86E-07 1.10E-05 6.37E-06 8.78E-06 1.98E-05 2.00E-06 2.12E-06 1.26E-06 res: 8.52E-07 1.08E-06 2.16E-06 1.39E-06 1.40E-06 1.43E-05 6.04E-05 6.61E-04 ene: -3.25E-01 -2.97E-01 -2.83E-01 -2.77E-01 -2.68E-01 -2.51E-01 -1.43E-01 -3.13E-02 ene: 1.07E-02 1.75E-01 2.60E-01 3.24E-01 3.40E-01 4.75E-01 5.11E-01 5.50E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 91 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.2500E-01 -2.9669E-01 -2.8299E-01 -2.7746E-01 -2.6844E-01 -2.5085E-01 -1.4293E-01 -3.1318E-02 1.0687E-02 1.7509E-01 2.5987E-01 3.2398E-01 3.4031E-01 4.7515E-01 5.1130E-01 5.4989E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 3.27E-03 3.95E-03 3.15E-03 3.10E-03 7.18E-03 2.18E-03 2.56E-03 1.87E-03 res: 2.09E-03 2.58E-03 2.08E-03 1.18E-03 3.75E-03 4.75E-03 3.17E-03 3.37E-03 ene: -3.27E-01 -2.85E-01 -2.82E-01 -2.74E-01 -2.70E-01 -2.57E-01 -1.15E-01 -3.62E-02 ene: 4.15E-02 1.92E-01 2.84E-01 2.93E-01 3.19E-01 4.04E-01 4.80E-01 5.66E-01 res: 3.50E-07 6.60E-06 1.02E-05 4.77E-06 1.30E-05 7.30E-06 1.33E-06 2.73E-07 res: 1.63E-07 3.55E-07 5.10E-07 1.35E-07 1.10E-06 1.65E-06 2.08E-05 1.37E-03 ene: -3.28E-01 -2.85E-01 -2.82E-01 -2.74E-01 -2.70E-01 -2.58E-01 -1.16E-01 -3.62E-02 ene: 4.14E-02 1.92E-01 2.84E-01 2.93E-01 3.19E-01 4.04E-01 4.80E-01 5.62E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 98 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.2753E-01 -2.8522E-01 -2.8186E-01 -2.7409E-01 -2.6978E-01 -2.5760E-01 -1.1557E-01 -3.6200E-02 4.1426E-02 1.9219E-01 2.8379E-01 2.9319E-01 3.1874E-01 4.0359E-01 4.7985E-01 5.6181E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 4.24E-03 2.94E-03 7.62E-04 3.36E-03 3.29E-03 2.42E-03 1.21E-03 1.54E-03 res: 1.41E-03 4.57E-03 2.69E-03 8.29E-04 9.90E-04 3.47E-03 7.13E-03 6.60E-03 ene: -3.46E-01 -3.12E-01 -2.85E-01 -2.73E-01 -2.72E-01 -2.52E-01 -1.68E-01 -1.35E-02 ene: -1.35E-02 1.49E-01 1.58E-01 4.52E-01 4.52E-01 4.74E-01 5.39E-01 5.72E-01 res: 3.03E-06 1.55E-06 1.19E-06 7.74E-06 1.26E-05 1.44E-07 2.25E-07 1.05E-06 res: 1.38E-06 6.47E-07 1.53E-06 1.28E-06 2.81E-06 2.95E-05 1.50E-03 5.66E-04 ene: -3.47E-01 -3.12E-01 -2.85E-01 -2.73E-01 -2.73E-01 -2.52E-01 -1.68E-01 -1.36E-02 ene: -1.36E-02 1.48E-01 1.58E-01 4.52E-01 4.52E-01 4.74E-01 5.32E-01 5.69E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 105 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.4679E-01 -3.1224E-01 -2.8490E-01 -2.7276E-01 -2.7276E-01 -2.5231E-01 -1.6790E-01 -1.3601E-02 -1.3601E-02 1.4847E-01 1.5808E-01 4.5181E-01 4.5182E-01 4.7416E-01 5.3178E-01 5.6872E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 3.30E-03 4.81E-03 3.88E-03 3.54E-03 4.70E-03 2.86E-03 7.23E-04 2.28E-03 res: 1.18E-03 2.07E-03 3.92E-03 1.79E-03 2.07E-03 3.05E-03 3.52E-03 4.54E-03 ene: -3.22E-01 -2.93E-01 -2.90E-01 -2.68E-01 -2.66E-01 -2.35E-01 -1.63E-01 -4.09E-02 ene: -3.81E-02 2.46E-01 2.71E-01 3.02E-01 3.10E-01 5.01E-01 5.10E-01 5.87E-01 res: 4.04E-07 3.56E-06 7.58E-06 7.30E-06 8.55E-06 1.44E-07 2.13E-07 5.37E-07 res: 6.85E-08 2.36E-06 8.16E-07 6.06E-08 7.44E-08 4.64E-05 3.09E-05 5.15E-03 ene: -3.22E-01 -2.93E-01 -2.90E-01 -2.69E-01 -2.66E-01 -2.35E-01 -1.63E-01 -4.10E-02 ene: -3.82E-02 2.46E-01 2.71E-01 3.02E-01 3.10E-01 5.01E-01 5.10E-01 5.75E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 112 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.2200E-01 -2.9276E-01 -2.9046E-01 -2.6860E-01 -2.6575E-01 -2.3507E-01 -1.6273E-01 -4.0974E-02 -3.8161E-02 2.4576E-01 2.7058E-01 3.0243E-01 3.0975E-01 5.0113E-01 5.0982E-01 5.7458E-01 Total charge density [el/Bohr^3] , Maximum= 1.7062E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 1.9391E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 2 -70.729180092175 -3.833E-01 5.149E-03 2.483E+01 0.000E+00 0.000E+00 scprqt: = -3.4689501E-01 hartree Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.883 0.117 ITER STEP NUMBER 3 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 4.36E-05 3.55E-04 3.55E-04 4.71E-04 4.71E-04 4.69E-04 4.24E-04 4.24E-04 res: 4.24E-04 5.28E-05 2.93E-05 2.93E-05 2.93E-05 4.33E-05 3.52E-04 3.66E-04 ene: -4.04E-01 -4.04E-01 -4.00E-01 -4.00E-01 -4.00E-01 -3.83E-01 7.34E-02 7.34E-02 ene: 7.34E-02 1.05E-01 2.05E-01 2.05E-01 2.05E-01 3.74E-01 4.42E-01 4.42E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 119 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.0355E-01 -4.0355E-01 -4.0011E-01 -4.0011E-01 -4.0011E-01 -3.8299E-01 7.3441E-02 7.3441E-02 7.3441E-02 1.0478E-01 2.0489E-01 2.0489E-01 2.0489E-01 3.7404E-01 4.4190E-01 4.4190E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 5.52E-04 4.66E-04 4.66E-04 9.05E-04 2.97E-04 2.99E-04 3.39E-04 3.33E-04 res: 3.33E-04 1.17E-04 1.07E-04 1.07E-04 9.45E-05 3.14E-04 3.14E-04 7.99E-05 ene: -3.98E-01 -3.89E-01 -3.89E-01 -3.81E-01 -3.81E-01 -3.52E-01 -7.48E-02 4.80E-02 ene: 4.80E-02 1.30E-01 2.39E-01 2.39E-01 2.91E-01 4.12E-01 4.12E-01 4.29E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 126 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9757E-01 -3.8949E-01 -3.8949E-01 -3.8105E-01 -3.8105E-01 -3.5206E-01 -7.4779E-02 4.8029E-02 4.8029E-02 1.3027E-01 2.3877E-01 2.3877E-01 2.9123E-01 4.1166E-01 4.1166E-01 4.2866E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 1.27E-03 4.73E-04 4.71E-04 1.33E-04 1.32E-04 1.33E-03 8.46E-05 2.80E-04 res: 2.80E-04 1.90E-04 2.07E-04 2.07E-04 1.13E-04 6.10E-05 1.16E-04 1.30E-04 ene: -3.74E-01 -3.74E-01 -3.74E-01 -3.50E-01 -3.50E-01 -2.99E-01 -1.74E-01 3.07E-02 ene: 3.07E-02 1.15E-01 2.45E-01 2.45E-01 3.80E-01 4.50E-01 4.96E-01 4.96E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 133 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7387E-01 -3.7356E-01 -3.7356E-01 -3.4976E-01 -3.4976E-01 -2.9911E-01 -1.7406E-01 3.0688E-02 3.0688E-02 1.1488E-01 2.4502E-01 2.4502E-01 3.7978E-01 4.4995E-01 4.9565E-01 4.9568E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 1.23E-03 1.38E-03 3.48E-04 3.48E-04 2.46E-04 5.11E-04 3.89E-04 2.27E-04 res: 2.27E-04 1.77E-04 1.31E-04 1.09E-04 1.09E-04 2.60E-04 2.40E-04 7.67E-05 ene: -4.11E-01 -3.98E-01 -3.98E-01 -3.98E-01 -3.93E-01 -3.44E-01 -7.22E-02 1.07E-02 ene: 1.07E-02 1.46E-01 2.00E-01 3.08E-01 3.08E-01 3.55E-01 4.72E-01 5.12E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 140 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1092E-01 -3.9803E-01 -3.9803E-01 -3.9772E-01 -3.9291E-01 -3.4395E-01 -7.2234E-02 1.0704E-02 1.0704E-02 1.4617E-01 1.9975E-01 3.0841E-01 3.0841E-01 3.5543E-01 4.7239E-01 5.1227E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 2.00E-03 5.27E-04 3.86E-04 1.09E-03 8.53E-05 1.76E-03 2.71E-04 1.99E-04 res: 1.95E-04 2.27E-04 1.38E-04 2.16E-04 1.50E-04 1.42E-04 1.29E-04 1.51E-04 ene: -4.00E-01 -3.92E-01 -3.80E-01 -3.68E-01 -3.66E-01 -2.92E-01 -1.61E-01 -4.48E-02 ene: -2.25E-03 1.59E-01 2.44E-01 3.09E-01 3.26E-01 4.59E-01 5.00E-01 5.35E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 147 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.0007E-01 -3.9215E-01 -3.7980E-01 -3.6783E-01 -3.6593E-01 -2.9212E-01 -1.6057E-01 -4.4753E-02 -2.2542E-03 1.5875E-01 2.4426E-01 3.0891E-01 3.2558E-01 4.5914E-01 4.9963E-01 5.3481E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 1.53E-03 5.02E-04 4.26E-04 1.02E-03 3.07E-04 1.13E-03 3.66E-04 1.96E-04 res: 2.76E-04 1.58E-04 1.16E-04 9.71E-05 2.17E-04 3.50E-04 1.41E-04 3.21E-04 ene: -3.90E-01 -3.81E-01 -3.78E-01 -3.67E-01 -3.64E-01 -3.10E-01 -1.34E-01 -4.95E-02 ene: 2.79E-02 1.75E-01 2.71E-01 2.78E-01 3.01E-01 3.89E-01 4.65E-01 5.46E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 154 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9012E-01 -3.8136E-01 -3.7808E-01 -3.6699E-01 -3.6417E-01 -3.0986E-01 -1.3370E-01 -4.9508E-02 2.7880E-02 1.7547E-01 2.7064E-01 2.7831E-01 3.0125E-01 3.8939E-01 4.6490E-01 5.4617E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 1.64E-03 4.29E-04 1.06E-05 3.32E-04 2.33E-04 1.48E-03 1.91E-04 1.20E-04 res: 1.19E-04 2.90E-04 2.28E-04 4.70E-05 3.88E-05 6.52E-05 1.84E-04 3.43E-04 ene: -4.35E-01 -4.10E-01 -3.83E-01 -3.70E-01 -3.70E-01 -2.74E-01 -1.86E-01 -2.59E-02 ene: -2.59E-02 1.33E-01 1.40E-01 4.37E-01 4.37E-01 4.60E-01 5.21E-01 5.54E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 161 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.3453E-01 -4.0972E-01 -3.8346E-01 -3.6961E-01 -3.6961E-01 -2.7424E-01 -1.8619E-01 -2.5918E-02 -2.5918E-02 1.3345E-01 1.4016E-01 4.3666E-01 4.3666E-01 4.6031E-01 5.2123E-01 5.5431E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 2.02E-03 4.50E-04 3.64E-04 2.91E-04 1.53E-04 1.98E-03 9.43E-05 2.88E-04 res: 3.45E-05 1.27E-04 2.91E-04 1.05E-04 2.02E-04 1.64E-04 1.71E-04 2.53E-04 ene: -3.99E-01 -3.90E-01 -3.88E-01 -3.65E-01 -3.63E-01 -2.67E-01 -1.81E-01 -5.41E-02 ene: -5.06E-02 2.31E-01 2.54E-01 2.85E-01 2.97E-01 4.84E-01 4.97E-01 5.57E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 168 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9894E-01 -3.8998E-01 -3.8754E-01 -3.6529E-01 -3.6293E-01 -2.6727E-01 -1.8082E-01 -5.4112E-02 -5.0621E-02 2.3064E-01 2.5444E-01 2.8540E-01 2.9682E-01 4.8422E-01 4.9674E-01 5.5652E-01 Total charge density [el/Bohr^3] , Maximum= 1.7530E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.0192E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 3 -70.740188009782 -1.101E-02 2.018E-03 3.057E+00 0.000E+00 0.000E+00 scprqt: = -3.4520699E-01 hartree Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.914 0.112 -0.257E-01 ITER STEP NUMBER 4 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.76E-05 1.77E-05 2.18E-05 2.18E-05 2.18E-05 1.71E-05 2.07E-05 2.07E-05 res: 2.07E-05 3.73E-05 4.09E-06 4.09E-06 4.09E-06 2.76E-05 1.75E-05 1.76E-05 ene: -3.82E-01 -3.78E-01 -3.78E-01 -3.75E-01 -3.75E-01 -3.75E-01 7.46E-02 7.46E-02 ene: 7.46E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.78E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 175 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8165E-01 -3.7827E-01 -3.7827E-01 -3.7534E-01 -3.7534E-01 -3.7534E-01 7.4643E-02 7.4643E-02 7.4643E-02 1.0832E-01 2.0798E-01 2.0798E-01 2.0798E-01 3.7784E-01 4.4295E-01 4.4295E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 8.70E-05 2.15E-05 2.15E-05 1.52E-05 1.53E-05 7.64E-05 2.42E-05 1.66E-05 res: 1.66E-05 2.08E-05 8.30E-06 8.30E-06 1.37E-05 1.65E-05 1.65E-05 1.80E-05 ene: -3.78E-01 -3.65E-01 -3.65E-01 -3.56E-01 -3.56E-01 -3.46E-01 -7.21E-02 4.95E-02 ene: 4.95E-02 1.34E-01 2.41E-01 2.41E-01 2.92E-01 4.13E-01 4.13E-01 4.31E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 182 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7803E-01 -3.6462E-01 -3.6462E-01 -3.5605E-01 -3.5605E-01 -3.4570E-01 -7.2074E-02 4.9458E-02 4.9458E-02 1.3369E-01 2.4146E-01 2.4146E-01 2.9249E-01 4.1274E-01 4.1274E-01 4.3068E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 1.26E-04 2.14E-05 2.14E-05 7.21E-06 7.14E-06 1.13E-04 1.58E-05 1.48E-05 res: 1.48E-05 2.21E-05 1.39E-05 1.39E-05 9.31E-06 1.49E-05 8.50E-06 1.33E-05 ene: -3.57E-01 -3.49E-01 -3.49E-01 -3.25E-01 -3.25E-01 -2.91E-01 -1.71E-01 3.22E-02 ene: 3.22E-02 1.19E-01 2.47E-01 2.47E-01 3.79E-01 4.52E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 189 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5650E-01 -3.4886E-01 -3.4886E-01 -3.2483E-01 -3.2483E-01 -2.9085E-01 -1.7126E-01 3.2163E-02 3.2163E-02 1.1853E-01 2.4732E-01 2.4732E-01 3.7901E-01 4.5222E-01 4.9673E-01 4.9674E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 6.58E-05 1.58E-05 1.58E-05 1.26E-05 1.58E-05 5.79E-05 2.86E-05 1.20E-05 res: 1.20E-05 1.73E-05 2.50E-05 8.52E-06 8.52E-06 1.82E-05 1.20E-05 2.72E-05 ene: -3.89E-01 -3.73E-01 -3.73E-01 -3.72E-01 -3.68E-01 -3.40E-01 -6.89E-02 1.22E-02 ene: 1.22E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.16E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 196 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8878E-01 -3.7309E-01 -3.7309E-01 -3.7243E-01 -3.6793E-01 -3.4011E-01 -6.8929E-02 1.2151E-02 1.2151E-02 1.4920E-01 2.0121E-01 3.1090E-01 3.1090E-01 3.5664E-01 4.7313E-01 5.1595E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 6.26E-05 3.21E-05 1.81E-05 3.45E-05 4.11E-06 7.77E-05 2.20E-05 1.11E-05 res: 1.08E-05 2.06E-05 1.68E-05 1.42E-05 1.17E-05 1.61E-05 9.17E-06 3.31E-05 ene: -3.78E-01 -3.68E-01 -3.55E-01 -3.44E-01 -3.41E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -8.20E-04 1.61E-01 2.46E-01 3.11E-01 3.28E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 203 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7773E-01 -3.6774E-01 -3.5490E-01 -3.4392E-01 -3.4087E-01 -2.8752E-01 -1.5680E-01 -4.3120E-02 -8.1970E-04 1.6126E-01 2.4574E-01 3.1116E-01 3.2766E-01 4.6031E-01 5.0077E-01 5.3745E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 8.68E-05 2.36E-05 2.02E-05 1.51E-05 2.88E-05 8.78E-05 2.52E-05 1.14E-05 res: 1.36E-05 1.76E-05 1.25E-05 9.07E-06 1.75E-05 1.87E-05 1.23E-05 1.23E-04 ene: -3.70E-01 -3.57E-01 -3.53E-01 -3.42E-01 -3.40E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.94E-02 1.78E-01 2.73E-01 2.81E-01 3.02E-01 3.91E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 210 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.6961E-01 -3.5661E-01 -3.5329E-01 -3.4200E-01 -3.4018E-01 -3.0376E-01 -1.3019E-01 -4.7912E-02 2.9367E-02 1.7840E-01 2.7281E-01 2.8073E-01 3.0179E-01 3.9068E-01 4.6808E-01 5.4743E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 5.26E-05 1.74E-05 6.22E-07 1.94E-05 6.06E-06 3.89E-05 2.19E-05 8.71E-06 res: 8.60E-06 2.04E-05 1.40E-05 6.40E-06 6.80E-06 1.12E-05 5.92E-05 5.71E-05 ene: -4.11E-01 -3.85E-01 -3.58E-01 -3.45E-01 -3.45E-01 -2.73E-01 -1.81E-01 -2.46E-02 ene: -2.46E-02 1.37E-01 1.41E-01 4.39E-01 4.39E-01 4.61E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 217 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1106E-01 -3.8470E-01 -3.5821E-01 -3.4467E-01 -3.4467E-01 -2.7279E-01 -1.8145E-01 -2.4580E-02 -2.4580E-02 1.3713E-01 1.4064E-01 4.3934E-01 4.3934E-01 4.6138E-01 5.2089E-01 5.5486E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 7.49E-05 2.30E-05 1.56E-05 1.41E-05 6.42E-06 7.10E-05 1.56E-05 1.40E-05 res: 4.22E-06 1.87E-05 1.60E-05 1.10E-05 1.06E-05 1.41E-05 1.17E-05 7.40E-05 ene: -3.77E-01 -3.65E-01 -3.63E-01 -3.40E-01 -3.38E-01 -2.64E-01 -1.76E-01 -5.25E-02 ene: -4.96E-02 2.33E-01 2.54E-01 2.88E-01 3.00E-01 4.85E-01 4.99E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 224 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7716E-01 -3.6502E-01 -3.6259E-01 -3.4038E-01 -3.3793E-01 -2.6418E-01 -1.7598E-01 -5.2463E-02 -4.9553E-02 2.3350E-01 2.5407E-01 2.8765E-01 3.0012E-01 4.8546E-01 4.9942E-01 5.5779E-01 Total charge density [el/Bohr^3] , Maximum= 1.7438E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.0879E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 4 -70.741173596899 -9.856E-04 1.263E-04 2.700E-01 0.000E+00 0.000E+00 scprqt: = -3.4571771E-01 hartree Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.898 0.156 -0.422E-01 -0.116E-01 ITER STEP NUMBER 5 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.02E-06 5.40E-08 5.47E-08 1.93E-07 1.94E-07 1.94E-07 5.11E-07 5.11E-07 res: 5.11E-07 2.06E-06 3.39E-07 3.39E-07 3.39E-07 1.22E-07 6.03E-08 7.60E-08 ene: -3.81E-01 -3.80E-01 -3.80E-01 -3.77E-01 -3.77E-01 -3.77E-01 7.54E-02 7.54E-02 ene: 7.54E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 231 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8129E-01 -3.8019E-01 -3.8019E-01 -3.7721E-01 -3.7721E-01 -3.7721E-01 7.5363E-02 7.5363E-02 7.5363E-02 1.0816E-01 2.0759E-01 2.0759E-01 2.0759E-01 3.7717E-01 4.4304E-01 4.4304E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 2.08E-06 1.42E-07 1.42E-07 8.82E-08 8.81E-08 2.53E-06 1.41E-06 6.92E-07 res: 6.92E-07 1.61E-06 6.46E-07 6.46E-07 1.60E-06 1.66E-07 1.66E-07 1.03E-06 ene: -3.79E-01 -3.67E-01 -3.67E-01 -3.58E-01 -3.58E-01 -3.46E-01 -7.20E-02 5.00E-02 ene: 5.00E-02 1.34E-01 2.41E-01 2.41E-01 2.92E-01 4.13E-01 4.13E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 238 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7909E-01 -3.6650E-01 -3.6650E-01 -3.5794E-01 -3.5794E-01 -3.4608E-01 -7.2019E-02 4.9996E-02 4.9996E-02 1.3356E-01 2.4119E-01 2.4119E-01 2.9247E-01 4.1257E-01 4.1257E-01 4.2981E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 2.23E-06 1.63E-07 1.63E-07 3.24E-08 3.30E-08 2.28E-06 1.92E-06 7.79E-07 res: 7.78E-07 1.67E-06 5.95E-07 5.95E-07 1.98E-06 6.29E-07 3.59E-07 8.12E-07 ene: -3.57E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.26E-02 ene: 3.26E-02 1.18E-01 2.47E-01 2.47E-01 3.78E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 245 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5739E-01 -3.5073E-01 -3.5073E-01 -3.2674E-01 -3.2674E-01 -2.9116E-01 -1.7152E-01 3.2632E-02 3.2632E-02 1.1840E-01 2.4699E-01 2.4699E-01 3.7784E-01 4.5276E-01 4.9686E-01 4.9686E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 1.31E-06 1.47E-07 1.47E-07 3.70E-08 1.17E-07 2.39E-06 1.34E-06 8.44E-07 res: 8.44E-07 9.90E-07 1.67E-06 8.20E-07 8.20E-07 7.68E-07 4.50E-08 1.33E-06 ene: -3.90E-01 -3.75E-01 -3.75E-01 -3.74E-01 -3.70E-01 -3.40E-01 -6.88E-02 1.25E-02 ene: 1.25E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 252 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9024E-01 -3.7497E-01 -3.7497E-01 -3.7435E-01 -3.6982E-01 -3.4006E-01 -6.8829E-02 1.2500E-02 1.2500E-02 1.4897E-01 2.0084E-01 3.1091E-01 3.1091E-01 3.5665E-01 4.7330E-01 5.1506E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 1.23E-06 2.99E-07 1.23E-07 4.96E-07 3.19E-08 2.36E-06 1.63E-06 1.27E-06 res: 9.48E-07 1.20E-06 1.51E-06 1.04E-06 8.09E-07 1.85E-06 3.05E-07 7.51E-06 ene: -3.79E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.87E-01 -1.57E-01 -4.30E-02 ene: -4.98E-04 1.61E-01 2.46E-01 3.11E-01 3.28E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 259 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7923E-01 -3.6957E-01 -3.5678E-01 -3.4569E-01 -3.4278E-01 -2.8733E-01 -1.5706E-01 -4.3003E-02 -4.9819E-04 1.6098E-01 2.4566E-01 3.1098E-01 3.2755E-01 4.6023E-01 5.0099E-01 5.3745E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 1.77E-06 1.43E-07 1.57E-07 6.06E-08 4.65E-07 2.53E-06 1.57E-06 1.07E-06 res: 8.27E-07 1.36E-06 9.42E-07 7.65E-07 1.72E-06 1.14E-07 1.30E-06 5.02E-05 ene: -3.71E-01 -3.58E-01 -3.55E-01 -3.44E-01 -3.42E-01 -3.04E-01 -1.30E-01 -4.78E-02 ene: 2.98E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.91E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 266 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7086E-01 -3.5849E-01 -3.5517E-01 -3.4391E-01 -3.4196E-01 -3.0389E-01 -1.3031E-01 -4.7821E-02 2.9810E-02 1.7831E-01 2.7310E-01 2.8049E-01 3.0118E-01 3.9052E-01 4.6792E-01 5.4730E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 7.97E-07 1.07E-07 4.23E-09 1.37E-07 7.11E-08 1.24E-06 1.33E-06 1.32E-06 res: 1.54E-06 6.01E-07 6.22E-07 1.40E-06 1.79E-06 8.44E-07 1.12E-05 1.85E-06 ene: -4.13E-01 -3.87E-01 -3.60E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.43E-02 ene: -2.43E-02 1.37E-01 1.40E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 273 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1273E-01 -3.8659E-01 -3.6013E-01 -3.4656E-01 -3.4656E-01 -2.7200E-01 -1.8194E-01 -2.4323E-02 -2.4323E-02 1.3731E-01 1.3951E-01 4.3941E-01 4.3941E-01 4.6206E-01 5.2122E-01 5.5507E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 1.37E-06 1.07E-07 9.94E-08 1.14E-07 4.12E-08 2.05E-06 8.55E-07 1.33E-06 res: 1.41E-06 8.77E-07 1.63E-06 7.23E-07 3.89E-07 1.45E-06 5.57E-07 5.59E-06 ene: -3.79E-01 -3.67E-01 -3.64E-01 -3.42E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.96E-02 2.34E-01 2.54E-01 2.87E-01 3.00E-01 4.86E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 280 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7860E-01 -3.6692E-01 -3.6448E-01 -3.4227E-01 -3.3983E-01 -2.6356E-01 -1.7651E-01 -5.2194E-02 -4.9639E-02 2.3400E-01 2.5356E-01 2.8702E-01 3.0019E-01 4.8552E-01 4.9968E-01 5.5782E-01 Total charge density [el/Bohr^3] , Maximum= 1.7442E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1315E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 5 -70.741235857701 -6.226E-05 5.018E-05 1.393E-02 0.000E+00 0.000E+00 scprqt: = -3.4588059E-01 hartree Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.33 -0.249 -0.840E-01 0.825E-03 0.522E-02 ITER STEP NUMBER 6 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.55E-09 3.16E-08 3.17E-08 2.79E-08 2.79E-08 2.79E-08 2.60E-08 2.60E-08 res: 2.60E-08 2.18E-08 2.87E-09 2.87E-09 2.87E-09 4.76E-08 3.15E-08 3.39E-08 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 287 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8142E-01 -3.8105E-01 -3.8105E-01 -3.7806E-01 -3.7806E-01 -3.7806E-01 7.5209E-02 7.5209E-02 7.5209E-02 1.0783E-01 2.0756E-01 2.0756E-01 2.0756E-01 3.7702E-01 4.4292E-01 4.4292E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 1.32E-07 3.09E-08 3.09E-08 2.34E-08 2.33E-08 1.31E-07 4.57E-08 2.25E-08 res: 2.25E-08 4.33E-08 1.66E-08 1.66E-08 1.11E-07 3.65E-08 3.65E-08 1.89E-07 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 294 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7971E-01 -3.6735E-01 -3.6735E-01 -3.5880E-01 -3.5880E-01 -3.4643E-01 -7.2184E-02 4.9866E-02 4.9866E-02 1.3340E-01 2.4111E-01 2.4111E-01 2.9219E-01 4.1243E-01 4.1243E-01 4.2955E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 1.26E-07 2.93E-08 2.92E-08 1.28E-08 1.32E-08 1.40E-07 5.16E-08 1.59E-08 res: 1.59E-08 7.95E-08 2.48E-08 2.48E-08 1.46E-07 8.62E-08 3.72E-08 2.04E-07 ene: -3.58E-01 -3.52E-01 -3.52E-01 -3.28E-01 -3.28E-01 -2.92E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 301 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5798E-01 -3.5158E-01 -3.5158E-01 -3.2758E-01 -3.2758E-01 -2.9157E-01 -1.7166E-01 3.2512E-02 3.2512E-02 1.1826E-01 2.4687E-01 2.4687E-01 3.7722E-01 4.5282E-01 4.9670E-01 4.9670E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 9.35E-08 2.15E-08 2.15E-08 2.27E-08 3.11E-08 7.61E-08 2.89E-08 1.48E-08 res: 1.48E-08 7.28E-08 8.83E-08 1.02E-08 1.02E-08 7.10E-08 2.21E-08 2.86E-07 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.71E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 308 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9099E-01 -3.7583E-01 -3.7583E-01 -3.7521E-01 -3.7067E-01 -3.4031E-01 -6.9002E-02 1.2386E-02 1.2386E-02 1.4889E-01 2.0052E-01 3.1082E-01 3.1082E-01 3.5652E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 7.79E-08 3.93E-08 2.61E-08 4.49E-08 7.93E-09 9.81E-08 2.03E-08 4.34E-08 res: 1.12E-08 8.64E-08 6.69E-08 1.19E-07 2.03E-08 1.36E-07 3.83E-08 4.31E-06 ene: -3.80E-01 -3.70E-01 -3.58E-01 -3.47E-01 -3.44E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -6.07E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 315 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7999E-01 -3.7040E-01 -3.5763E-01 -3.4651E-01 -3.4363E-01 -2.8762E-01 -1.5719E-01 -4.3114E-02 -6.0676E-04 1.6081E-01 2.4539E-01 3.1089E-01 3.2742E-01 4.6001E-01 5.0086E-01 5.3729E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 1.06E-07 2.93E-08 2.60E-08 2.66E-08 4.41E-08 1.16E-07 3.01E-08 5.39E-08 res: 1.71E-08 4.30E-08 7.93E-08 2.03E-08 8.27E-08 4.32E-08 1.51E-07 2.67E-05 ene: -3.72E-01 -3.59E-01 -3.56E-01 -3.45E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 322 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7155E-01 -3.5933E-01 -3.5602E-01 -3.4475E-01 -3.4277E-01 -3.0422E-01 -1.3047E-01 -4.7928E-02 2.9691E-02 1.7815E-01 2.7305E-01 2.8038E-01 3.0076E-01 3.9039E-01 4.6790E-01 5.4704E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 5.54E-08 3.38E-08 1.02E-09 2.32E-08 1.40E-08 4.82E-08 9.72E-09 6.88E-09 res: 7.23E-09 7.48E-08 1.56E-08 1.67E-08 3.41E-08 5.78E-08 4.81E-06 2.08E-06 ene: -4.14E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 329 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1354E-01 -3.8744E-01 -3.6099E-01 -3.4741E-01 -3.4741E-01 -2.7223E-01 -1.8204E-01 -2.4424E-02 -2.4424E-02 1.3736E-01 1.3904E-01 4.3927E-01 4.3927E-01 4.6199E-01 5.2106E-01 5.5494E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 8.03E-08 2.47E-08 3.05E-08 1.89E-08 1.05E-08 8.60E-08 2.47E-09 3.84E-08 res: 2.70E-08 8.31E-09 6.89E-08 1.43E-08 4.23E-08 2.88E-08 7.66E-08 7.67E-06 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.41E-01 -2.64E-01 -1.77E-01 -5.23E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 336 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7935E-01 -3.6778E-01 -3.6533E-01 -3.4312E-01 -3.4068E-01 -2.6384E-01 -1.7662E-01 -5.2255E-02 -4.9803E-02 2.3387E-01 2.5309E-01 2.8682E-01 3.0032E-01 4.8533E-01 4.9958E-01 5.5764E-01 Total charge density [el/Bohr^3] , Maximum= 1.7446E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1477E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 6 -70.741237325221 -1.468E-06 2.671E-05 6.315E-04 0.000E+00 0.000E+00 scprqt: = -3.4587081E-01 hartree Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.11 -0.992E-01 -0.385E-02 -0.429E-02 0.104E-02 ITER STEP NUMBER 7 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 6.64E-10 3.41E-09 3.41E-09 3.74E-09 3.71E-09 3.72E-09 3.15E-09 3.15E-09 res: 3.15E-09 2.94E-09 4.16E-10 4.16E-10 4.16E-10 3.55E-09 3.38E-09 3.58E-09 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 343 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8139E-01 -3.8074E-01 -3.8074E-01 -3.7776E-01 -3.7776E-01 -3.7776E-01 7.5246E-02 7.5246E-02 7.5246E-02 1.0787E-01 2.0759E-01 2.0759E-01 2.0759E-01 3.7706E-01 4.4294E-01 4.4294E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 1.84E-08 3.91E-09 3.92E-09 2.80E-09 2.81E-09 1.76E-08 3.77E-09 2.38E-09 res: 2.38E-09 1.48E-09 1.33E-09 1.33E-09 4.65E-09 3.41E-09 3.41E-09 7.38E-09 ene: -3.79E-01 -3.67E-01 -3.67E-01 -3.58E-01 -3.58E-01 -3.46E-01 -7.21E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 350 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7949E-01 -3.6705E-01 -3.6705E-01 -3.5849E-01 -3.5849E-01 -3.4632E-01 -7.2146E-02 4.9901E-02 4.9901E-02 1.3344E-01 2.4114E-01 2.4114E-01 2.9221E-01 4.1244E-01 4.1244E-01 4.2955E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 1.94E-08 3.91E-09 3.91E-09 1.33E-09 1.35E-09 1.81E-08 3.01E-09 1.91E-09 res: 1.91E-09 2.54E-09 2.58E-09 2.58E-09 5.65E-09 1.69E-09 1.59E-09 4.39E-09 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 357 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5777E-01 -3.5127E-01 -3.5127E-01 -3.2727E-01 -3.2727E-01 -2.9144E-01 -1.7163E-01 3.2546E-02 3.2546E-02 1.1831E-01 2.4690E-01 2.4690E-01 3.7716E-01 4.5289E-01 4.9671E-01 4.9671E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 1.28E-08 2.73E-09 2.72E-09 2.47E-09 3.00E-09 1.14E-08 3.16E-09 1.57E-09 res: 1.57E-09 3.44E-09 6.01E-09 1.02E-09 1.02E-09 3.28E-09 2.30E-09 1.26E-08 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 364 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9073E-01 -3.7553E-01 -3.7553E-01 -3.7490E-01 -3.7036E-01 -3.4024E-01 -6.8955E-02 1.2416E-02 1.2416E-02 1.4892E-01 2.0053E-01 3.1086E-01 3.1086E-01 3.5655E-01 4.7320E-01 5.1478E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 1.14E-08 5.03E-09 3.28E-09 6.28E-09 8.42E-10 1.29E-08 2.05E-09 2.42E-09 res: 1.28E-09 4.88E-09 4.01E-09 4.29E-09 1.90E-09 5.60E-09 2.18E-09 3.66E-07 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.78E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 371 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7972E-01 -3.7010E-01 -3.5733E-01 -3.4622E-01 -3.4333E-01 -2.8754E-01 -1.5715E-01 -4.3088E-02 -5.7810E-04 1.6083E-01 2.4541E-01 3.1092E-01 3.2745E-01 4.6004E-01 5.0087E-01 5.3732E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 1.51E-08 4.45E-09 3.61E-09 2.79E-09 5.66E-09 1.58E-08 2.75E-09 2.67E-09 res: 1.85E-09 2.49E-09 2.65E-09 1.52E-09 5.73E-09 3.77E-09 5.03E-09 9.16E-06 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.42E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 378 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7131E-01 -3.5903E-01 -3.5572E-01 -3.4445E-01 -3.4248E-01 -3.0412E-01 -1.3043E-01 -4.7902E-02 2.9724E-02 1.7818E-01 2.7309E-01 2.8040E-01 3.0075E-01 3.9041E-01 4.6794E-01 5.4702E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 8.56E-09 2.98E-09 3.36E-10 3.43E-09 1.24E-09 6.95E-09 1.11E-09 7.23E-10 res: 5.53E-10 2.16E-09 3.32E-09 4.29E-10 9.06E-10 7.09E-10 6.50E-07 2.23E-08 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 385 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1325E-01 -3.8714E-01 -3.6068E-01 -3.4711E-01 -3.4711E-01 -2.7218E-01 -1.8200E-01 -2.4398E-02 -2.4398E-02 1.3742E-01 1.3900E-01 4.3930E-01 4.3930E-01 4.6205E-01 5.2106E-01 5.5496E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 1.18E-08 4.67E-09 2.66E-09 2.52E-09 1.20E-09 1.11E-08 6.09E-10 1.95E-09 res: 1.87E-09 1.05E-09 5.41E-09 1.76E-09 1.83E-09 2.00E-09 3.80E-09 3.94E-07 ene: -3.79E-01 -3.67E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 392 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7909E-01 -3.6747E-01 -3.6502E-01 -3.4282E-01 -3.4037E-01 -2.6377E-01 -1.7658E-01 -5.2220E-02 -4.9794E-02 2.3392E-01 2.5306E-01 2.8684E-01 3.0038E-01 4.8537E-01 4.9961E-01 5.5765E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1509E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 7 -70.741237491905 -1.667E-07 9.158E-06 1.214E-05 0.000E+00 0.000E+00 scprqt: = -3.4588235E-01 hartree Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.10 -0.806E-01 -0.282E-01 0.371E-02 0.280E-02 ITER STEP NUMBER 8 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.32E-11 4.05E-11 4.04E-11 3.72E-11 3.74E-11 3.72E-11 3.23E-11 3.23E-11 res: 3.23E-11 2.24E-11 4.25E-12 4.25E-12 4.25E-12 3.86E-11 4.00E-11 4.38E-11 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 399 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8078E-01 -3.8078E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 2.23E-10 4.23E-11 4.23E-11 3.04E-11 3.04E-11 2.10E-10 2.93E-11 2.58E-11 res: 2.58E-11 5.57E-11 1.48E-11 1.48E-11 3.24E-11 3.80E-11 3.79E-11 8.66E-11 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 406 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5853E-01 -3.5853E-01 -3.4634E-01 -7.2161E-02 4.9886E-02 4.9886E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 2.31E-10 3.87E-11 3.87E-11 1.61E-11 1.60E-11 2.23E-10 1.93E-11 1.96E-11 res: 1.96E-11 9.59E-11 2.48E-11 2.48E-11 4.72E-11 9.33E-11 1.02E-11 1.81E-09 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 413 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 1.51E-10 2.70E-11 2.70E-11 2.97E-11 4.25E-11 1.34E-10 3.80E-11 1.79E-11 res: 1.79E-11 5.37E-11 1.94E-11 1.17E-11 1.17E-11 8.71E-11 2.82E-11 1.36E-10 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 420 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8972E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 1.31E-10 5.98E-11 3.51E-11 7.41E-11 8.34E-12 1.52E-10 2.49E-11 3.34E-11 res: 1.44E-11 5.92E-11 2.09E-11 7.20E-11 1.81E-11 8.47E-11 6.04E-11 1.89E-07 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 427 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7976E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9195E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 1.81E-10 4.39E-11 3.55E-11 3.64E-11 7.09E-11 1.85E-10 2.66E-11 3.94E-11 res: 2.15E-11 3.66E-11 6.99E-11 1.28E-11 4.14E-11 4.23E-11 1.24E-10 4.67E-06 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 434 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5907E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7915E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6793E-01 5.4699E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 9.47E-11 4.82E-11 5.22E-12 2.93E-11 1.61E-11 7.50E-11 2.22E-11 1.04E-11 res: 7.07E-12 1.11E-10 2.46E-11 5.60E-12 3.38E-12 8.87E-11 2.77E-07 1.46E-08 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 441 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4412E-02 -2.4412E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 1.38E-10 3.89E-11 4.26E-11 2.52E-11 1.46E-11 1.31E-10 1.13E-11 5.04E-11 res: 2.26E-12 1.73E-11 2.96E-11 1.20E-11 6.94E-11 5.71E-11 5.10E-11 5.73E-07 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 448 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2232E-02 -4.9808E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9959E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 8 -70.741237494642 -2.736E-09 4.672E-06 2.006E-07 0.000E+00 0.000E+00 scprqt: = -3.4588101E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.25 -0.269 0.174E-01 0.424E-02 -0.214E-03 ITER STEP NUMBER 9 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 8.20E-13 9.26E-14 9.22E-14 8.56E-14 9.04E-14 8.39E-14 6.85E-14 6.85E-14 res: 6.85E-14 6.28E-13 2.17E-14 2.17E-14 2.17E-14 1.41E-12 4.06E-13 5.93E-13 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 455 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 6.11E-13 1.03E-13 1.03E-13 7.68E-14 7.70E-14 8.52E-13 2.99E-13 7.18E-14 res: 7.18E-14 8.23E-13 9.87E-14 9.87E-14 6.17E-13 2.42E-13 2.41E-13 1.19E-12 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 462 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9886E-02 4.9886E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 5.52E-13 9.65E-14 9.65E-14 8.44E-14 8.38E-14 6.08E-13 6.06E-13 4.51E-14 res: 4.51E-14 1.44E-12 1.81E-13 1.81E-13 7.76E-13 3.14E-12 6.40E-13 3.21E-11 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 469 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 3.49E-13 6.34E-14 6.26E-14 7.22E-14 1.52E-13 9.21E-13 2.80E-13 9.68E-14 res: 9.68E-14 1.43E-12 6.31E-13 7.89E-14 7.89E-14 1.18E-12 1.08E-13 2.76E-12 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 476 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 2.60E-13 1.77E-13 8.47E-14 2.15E-13 4.69E-14 4.59E-13 3.11E-13 7.64E-13 res: 1.26E-13 1.13E-12 3.27E-13 1.07E-12 1.60E-13 1.82E-12 3.74E-12 1.77E-08 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 483 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9167E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 3.80E-13 1.35E-13 7.66E-14 1.09E-13 2.42E-13 5.94E-13 1.71E-13 9.35E-13 res: 1.10E-13 5.22E-13 1.56E-12 4.50E-14 7.47E-13 2.64E-13 2.95E-12 1.74E-06 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 490 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 1.98E-13 1.90E-13 1.80E-14 6.01E-14 4.97E-14 2.17E-13 3.48E-13 2.33E-13 res: 7.31E-14 1.94E-12 1.54E-13 2.18E-13 1.81E-13 2.76E-12 3.82E-08 2.44E-10 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 497 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 2.59E-13 1.21E-13 1.64E-13 5.11E-14 7.01E-14 2.80E-13 3.56E-14 1.15E-12 res: 4.54E-13 5.32E-14 5.21E-13 1.03E-13 1.47E-12 2.25E-12 1.05E-12 2.88E-08 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 504 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2232E-02 -4.9808E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 9 -70.741237494666 -2.454E-11 1.742E-06 8.835E-09 0.000E+00 0.000E+00 scprqt: = -3.4588073E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.29 -0.321 0.354E-01 -0.158E-02 -0.596E-03 ITER STEP NUMBER 10 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 4.89E-14 1.49E-15 1.50E-15 2.16E-15 2.15E-15 2.13E-15 3.77E-15 3.77E-15 res: 3.77E-15 2.05E-14 2.45E-15 2.45E-15 2.45E-15 6.93E-14 2.20E-15 2.34E-15 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 511 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 2.20E-14 2.38E-15 2.39E-15 1.53E-15 1.53E-15 3.60E-14 1.37E-14 4.11E-15 res: 4.11E-15 5.48E-14 7.69E-15 7.69E-15 2.78E-14 9.56E-15 9.54E-15 7.52E-14 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 518 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9886E-02 4.9886E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 1.94E-14 2.34E-15 2.34E-15 1.30E-15 1.31E-15 2.45E-14 3.09E-14 4.60E-15 res: 4.60E-15 8.94E-14 7.84E-15 7.84E-15 5.03E-14 1.50E-13 2.06E-14 1.65E-11 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 525 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 1.20E-14 1.55E-15 1.54E-15 1.05E-15 4.30E-15 4.44E-14 1.18E-14 4.10E-15 res: 4.10E-15 9.20E-14 2.94E-14 4.22E-15 4.22E-15 6.70E-14 1.31E-15 1.69E-13 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 532 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 8.09E-15 5.10E-15 1.91E-15 6.56E-15 5.98E-16 1.80E-14 1.76E-14 4.38E-14 res: 7.84E-15 7.28E-14 1.26E-14 7.58E-14 7.49E-15 1.01E-13 1.12E-13 9.09E-09 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 539 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9160E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 1.26E-14 3.36E-15 1.81E-15 2.25E-15 7.60E-15 2.44E-14 9.30E-15 5.46E-14 res: 7.21E-15 3.04E-14 1.07E-13 2.64E-15 3.58E-14 8.73E-15 1.49E-13 8.53E-07 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 546 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 5.55E-15 5.84E-15 1.50E-16 1.29E-15 9.78E-16 5.79E-15 2.29E-14 1.09E-14 res: 4.46E-15 1.25E-13 3.75E-15 2.77E-15 2.69E-15 1.21E-13 1.55E-08 2.09E-10 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 553 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 8.27E-15 2.63E-15 4.96E-15 1.03E-15 1.15E-15 8.69E-15 6.16E-15 6.65E-14 res: 1.96E-14 7.50E-15 1.09E-14 6.54E-15 1.08E-13 6.50E-14 9.73E-14 4.14E-08 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 560 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2232E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 10 -70.741237494667 -7.674E-13 8.528E-07 1.220E-10 0.000E+00 0.000E+00 scprqt: = -3.4588067E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.11 -0.106 -0.116E-01 0.434E-02 -0.251E-03 ITER STEP NUMBER 11 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 7.71E-16 3.91E-17 3.90E-17 5.17E-17 5.25E-17 5.19E-17 6.74E-17 6.74E-17 res: 6.74E-17 2.89E-16 4.23E-17 4.23E-17 4.23E-17 1.12E-15 1.74E-16 2.07E-16 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 567 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 3.94E-16 5.50E-17 5.50E-17 3.58E-17 3.58E-17 6.20E-16 2.12E-16 6.56E-17 res: 6.56E-17 7.67E-16 8.74E-17 8.74E-17 4.16E-16 1.40E-16 1.39E-16 9.87E-16 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 574 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 3.27E-16 5.53E-17 5.53E-17 2.54E-17 2.51E-17 4.08E-16 4.96E-16 5.83E-17 res: 5.83E-17 1.16E-15 1.01E-16 1.01E-16 8.12E-16 2.53E-15 1.71E-14 3.71E-13 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 581 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 2.19E-16 3.69E-17 3.70E-17 2.73E-17 7.86E-17 7.42E-16 1.66E-16 6.99E-17 res: 6.99E-17 1.27E-15 5.89E-16 6.71E-17 6.71E-17 9.80E-16 9.66E-17 2.55E-15 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 588 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 1.52E-16 9.68E-17 4.48E-17 1.24E-16 1.20E-17 3.16E-16 2.58E-16 6.23E-16 res: 1.07E-16 1.11E-15 2.80E-16 9.89E-16 1.02E-16 1.58E-15 1.52E-14 9.22E-10 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 595 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 2.25E-16 7.45E-17 4.55E-17 4.63E-17 1.38E-16 4.14E-16 1.43E-16 7.75E-16 res: 1.04E-16 4.36E-16 1.46E-15 2.36E-17 6.83E-16 1.56E-16 2.49E-15 3.35E-07 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 602 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 1.07E-16 1.01E-16 2.10E-18 3.10E-17 2.16E-17 1.59E-16 2.96E-16 1.62E-16 res: 4.87E-17 1.72E-15 1.32E-16 3.28E-17 2.15E-16 1.97E-15 2.28E-09 4.77E-12 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 609 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 1.50E-16 7.13E-17 8.61E-17 2.53E-17 2.15E-17 1.83E-16 6.34E-17 9.23E-16 res: 3.53E-16 9.02E-17 2.95E-16 1.34E-16 1.30E-15 9.80E-16 3.51E-15 2.14E-09 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 616 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 11 -70.741237494667 -9.948E-14 3.347E-07 6.217E-13 0.000E+00 0.000E+00 scprqt: = -3.4588066E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.16 -0.172 0.149E-01 0.275E-03 -0.542E-04 ITER STEP NUMBER 12 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.27E-19 4.23E-21 5.14E-21 6.80E-21 6.39E-21 6.90E-21 1.71E-20 1.71E-20 res: 1.71E-20 6.42E-20 5.80E-20 5.80E-20 5.80E-20 3.66E-18 1.81E-19 1.22E-19 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 623 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 8.07E-20 7.58E-21 7.45E-21 6.17E-21 6.04E-21 2.10E-19 2.08E-19 5.92E-20 res: 5.92E-20 7.77E-19 1.14E-19 1.14E-19 4.98E-19 3.58E-19 3.04E-19 2.05E-18 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 630 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 5.42E-20 1.37E-20 1.34E-20 2.61E-20 2.37E-20 1.20E-19 5.68E-19 2.54E-20 res: 2.54E-20 9.57E-19 2.31E-19 2.31E-19 1.33E-18 6.04E-18 4.35E-14 1.46E-13 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 637 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 4.97E-20 5.47E-21 5.62E-21 1.70E-21 9.60E-21 2.65E-19 5.76E-20 2.97E-20 res: 2.97E-20 1.03E-18 2.70E-19 9.66E-20 9.66E-20 1.27E-18 9.73E-19 8.65E-18 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 644 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 3.43E-20 2.26E-20 7.32E-21 2.70E-20 1.08E-20 1.11E-19 1.14E-19 5.28E-19 res: 3.85E-20 1.02E-18 2.27E-19 1.32E-18 2.61E-19 5.45E-18 3.72E-16 4.57E-10 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 651 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 4.44E-20 1.03E-20 6.51E-21 4.81E-21 2.77E-20 1.69E-19 3.89E-20 7.64E-19 res: 3.42E-20 4.01E-19 1.71E-18 2.17E-19 2.63E-19 3.63E-19 4.16E-17 1.60E-07 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 658 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 2.58E-20 1.02E-20 8.35E-22 1.55E-20 1.76E-20 2.01E-20 2.04E-19 4.92E-20 res: 3.45E-20 1.61E-18 6.80E-20 5.18E-19 1.47E-18 1.62E-17 9.05E-10 4.32E-12 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 665 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 2.41E-20 1.17E-20 1.14E-20 6.20E-21 1.88E-20 7.14E-20 9.04E-21 8.39E-19 res: 1.03E-19 5.69E-20 1.02E-19 5.16E-20 1.08E-18 1.01E-17 2.01E-16 3.07E-09 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 672 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 12 -70.741237494667 -4.263E-14 1.598E-07 6.578E-15 0.000E+00 0.000E+00 scprqt: = -3.4588066E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.16 -0.182 0.187E-01 -0.162E-02 -0.437E-04 ITER STEP NUMBER 13 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.68E-21 4.03E-23 3.33E-23 2.02E-22 2.05E-22 2.07E-22 7.50E-22 7.50E-22 res: 7.50E-22 2.93E-21 9.31E-22 9.31E-22 9.31E-22 5.29E-21 2.66E-20 2.31E-20 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 679 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 1.58E-21 1.32E-22 1.32E-22 1.07E-22 1.05E-22 2.74E-21 4.14E-21 1.49E-21 res: 1.49E-21 4.41E-21 2.11E-21 2.11E-21 3.44E-21 7.04E-21 5.95E-21 1.49E-20 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 686 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 1.78E-21 2.14E-22 2.12E-22 3.21E-22 2.77E-22 2.76E-21 5.54E-21 1.19E-21 res: 1.19E-21 2.56E-21 5.40E-21 5.40E-21 3.45E-21 1.78E-19 1.31E-15 3.41E-15 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 693 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 9.92E-22 1.78E-22 1.81E-22 2.15E-23 1.03E-22 2.98E-21 3.96E-21 1.12E-21 res: 1.12E-21 4.67E-21 2.29E-21 1.17E-21 1.17E-21 4.25E-21 2.13E-21 1.53E-19 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 700 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 8.67E-22 3.22E-22 1.24E-22 5.11E-22 1.26E-22 2.40E-21 4.56E-21 2.46E-21 res: 1.39E-21 4.03E-21 3.39E-21 2.43E-21 4.53E-21 1.02E-19 5.49E-17 4.81E-11 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 707 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 1.25E-21 1.32E-22 1.51E-22 7.46E-23 4.87E-22 2.67E-21 4.64E-21 3.00E-21 res: 1.22E-21 2.89E-21 4.19E-21 2.40E-21 3.23E-21 3.59E-21 8.95E-19 6.42E-08 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 714 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 6.06E-22 8.76E-23 1.89E-23 2.28E-22 2.50E-22 8.35E-22 4.87E-21 1.45E-21 res: 1.27E-21 4.27E-21 1.56E-21 1.98E-21 2.19E-20 1.93E-19 1.39E-10 1.05E-13 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 721 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 8.66E-22 1.63E-22 8.77E-23 1.62E-22 1.76E-22 1.31E-21 3.98E-21 2.15E-21 res: 1.47E-21 3.99E-21 1.67E-21 6.85E-21 2.11E-21 1.34E-19 1.13E-17 1.60E-10 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 728 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 13 -70.741237494667 1.563E-13 6.425E-08 8.419E-17 0.000E+00 0.000E+00 scprqt: = -3.4588066E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.05 -0.480E-01 -0.657E-02 0.126E-02 -0.961E-04 ITER STEP NUMBER 14 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 14 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 9.20E-22 8.49E-24 8.38E-24 2.39E-24 2.39E-24 2.40E-24 1.04E-22 1.04E-22 res: 1.04E-22 1.02E-21 9.70E-23 9.70E-23 9.70E-23 2.19E-22 5.15E-23 3.12E-23 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 735 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 3.37E-22 5.83E-24 5.83E-24 4.71E-24 4.68E-24 6.87E-22 4.34E-22 1.91E-22 res: 1.91E-22 6.76E-22 1.81E-22 1.81E-22 4.81E-22 5.49E-23 5.71E-23 2.42E-22 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 742 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 3.15E-22 8.21E-24 8.17E-24 4.27E-24 4.20E-24 5.27E-22 4.87E-22 1.79E-22 res: 1.79E-22 5.86E-22 1.78E-22 1.78E-22 4.71E-22 2.10E-21 6.50E-16 1.55E-15 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 749 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 1.75E-22 2.85E-24 2.86E-24 6.48E-24 1.23E-23 8.30E-22 4.43E-22 2.65E-22 res: 2.65E-22 2.15E-22 7.10E-22 2.70E-22 2.70E-22 5.39E-22 6.07E-23 1.96E-21 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 756 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 1.58E-22 3.97E-23 5.27E-24 6.16E-23 3.51E-24 7.80E-22 5.07E-22 3.37E-22 res: 2.69E-22 3.60E-22 4.16E-22 3.37E-22 2.58E-22 1.79E-21 1.64E-18 2.32E-11 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 763 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 2.61E-22 6.62E-24 3.85E-24 6.57E-24 6.41E-23 7.55E-22 5.19E-22 3.04E-22 res: 2.16E-22 4.51E-22 2.88E-22 2.11E-22 6.22E-22 4.94E-23 6.82E-21 3.02E-08 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 770 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 6.19E-23 1.01E-23 3.38E-24 5.60E-24 5.38E-24 3.82E-22 3.99E-22 5.59E-22 res: 4.24E-22 2.37E-22 3.34E-22 4.22E-22 8.53E-22 2.15E-20 5.43E-11 9.50E-14 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 777 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 1.89E-22 5.99E-24 7.86E-24 3.61E-24 2.67E-24 7.21E-22 2.00E-22 5.45E-22 res: 2.72E-22 2.01E-22 2.86E-22 5.07E-22 3.92E-23 9.59E-21 8.88E-19 2.31E-10 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 784 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 14 -70.741237494667 8.527E-14 3.023E-08 5.627E-18 0.000E+00 0.000E+00 scprqt: = -3.4588066E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.864 0.160 -0.251E-01 0.161E-02 -0.134E-03 ITER STEP NUMBER 15 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 15 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 7.57E-23 1.25E-24 1.25E-24 5.69E-24 5.69E-24 5.69E-24 2.04E-23 2.04E-23 res: 2.04E-23 8.31E-23 1.51E-23 1.51E-23 1.51E-23 8.31E-24 9.69E-24 5.43E-24 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 791 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 6.72E-23 4.12E-24 4.12E-24 2.50E-24 2.50E-24 8.96E-23 5.04E-23 2.74E-23 res: 2.74E-23 6.21E-23 2.46E-23 2.46E-23 4.40E-23 4.98E-24 4.99E-24 2.48E-23 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 798 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 7.56E-23 4.87E-24 4.86E-24 1.03E-24 1.03E-24 8.39E-23 6.10E-23 3.12E-23 res: 3.12E-23 6.04E-23 2.10E-23 2.10E-23 4.75E-23 8.23E-23 1.66E-17 4.24E-17 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 805 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 4.13E-23 4.30E-24 4.30E-24 8.26E-25 3.41E-24 8.67E-23 5.51E-23 3.22E-23 res: 3.22E-23 3.22E-23 5.01E-23 3.12E-23 3.12E-23 2.41E-23 2.37E-24 3.02E-23 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 812 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 3.89E-23 9.81E-24 3.53E-24 1.59E-23 9.40E-25 8.61E-23 6.41E-23 4.05E-23 res: 3.56E-23 3.60E-23 4.54E-23 2.90E-23 2.91E-23 7.45E-23 2.29E-19 2.48E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 819 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 5.72E-23 4.32E-24 4.58E-24 1.68E-24 1.49E-23 9.13E-23 6.33E-23 3.45E-23 res: 3.14E-23 4.84E-23 3.23E-23 2.85E-23 5.00E-23 2.57E-24 1.51E-22 1.23E-08 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 826 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 2.52E-23 3.28E-24 1.04E-25 3.12E-24 2.64E-24 3.93E-23 5.87E-23 5.35E-23 res: 5.01E-23 2.80E-23 1.94E-23 4.97E-23 4.91E-23 3.89E-22 8.51E-12 2.31E-15 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 833 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 4.41E-23 2.98E-24 2.93E-24 3.20E-24 1.25E-24 7.16E-23 4.12E-23 4.76E-23 res: 3.92E-23 4.20E-23 3.60E-23 3.07E-23 1.61E-23 1.78E-22 4.41E-20 1.20E-11 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 840 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 15 -70.741237494668 -8.100E-13 1.231E-08 1.281E-19 0.000E+00 0.000E+00 scprqt: = -3.4588066E-01 hartree At SCF step 15 vres2 = 1.28E-19 < tolvrs= 1.00E-18 =>converged. forstrnps : usepaw= 0 strhar : before mpi_comm, harstr= 0.185741106048200 0.185741106048200 0.185741106048197 4.750160768202116E-018 -1.081068150580664E-017 -2.989263974155151E-017 strhar : after mpi_comm, harstr= 0.185741106048200 0.185741106048200 0.185741106048197 4.750160768202116E-018 -1.081068150580664E-017 -2.989263974155151E-017 strhar : ehart,ucvol= 25.3010353681640 285.291531250000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.36871861E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.36871861E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.36871861E-02 sigma(2 1)= 0.00000000E+00 ioarr: writing density data ioarr: file name is GaPo_DS11_DEN ioarr: data written to disk file GaPo_DS11_DEN ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file GaPo_DS11_WFK Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.36871861E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.36871861E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.36871861E-02 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -9.9111E+02 GPa] - sigma(1 1)= 9.91111067E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.91111067E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.91111067E+02 sigma(2 1)= 0.00000000E+00 gstate : exiting ================================================================================ == DATASET 12 ================================================================== dtsetcopy : copying area algalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area kberry the actual size ( 20) of the index ( 2) differs from its standard size ( 1) dtsetcopy : copying area nband the actual size ( 64) of the index ( 1) differs from its standard size ( 1) dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 2) differs from its standard size ( 0) dtsetcopy : copying area shiftk the actual size ( 8) of the index ( 2) differs from its standard size ( 1) mkfilename : getwfk/=0, take file _WFK from output of DATASET 11. mkfilename : getden/=0, take file _DEN from output of DATASET 11. getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. Unit cell volume ucvol= 2.8529153E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 128 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 8 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 hdr_check: WARNING - input nkpt= 64 not equal disk file nkpt= 8 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the number, position, or weight of k-points * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: transfer to ikpt_trial,isppol_trial= 4 1 wfsinp: transfer to ikpt_trial,isppol_trial= 5 1 wfsinp: transfer to ikpt_trial,isppol_trial= 13 1 wfsinp: transfer to ikpt_trial,isppol_trial= 17 1 wfsinp: transfer to ikpt_trial,isppol_trial= 22 1 wfsinp: transfer to ikpt_trial,isppol_trial= 49 1 wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: transfer to ikpt_trial,isppol_trial= 9 1 wfsinp: transfer to ikpt_trial,isppol_trial= 33 1 wfsinp: transfer to ikpt_trial,isppol_trial= 43 1 wfsinp: inside loop, init ikpt0,isppol0= 4 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 4 initwf : 16 bands have been initialized from disk wfsinp: transfer to ikpt_trial,isppol_trial= 16 1 wfsinp: transfer to ikpt_trial,isppol_trial= 18 1 wfsinp: transfer to ikpt_trial,isppol_trial= 21 1 wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: transfer to ikpt_trial,isppol_trial= 10 1 wfsinp: transfer to ikpt_trial,isppol_trial= 12 1 wfsinp: transfer to ikpt_trial,isppol_trial= 15 1 wfsinp: transfer to ikpt_trial,isppol_trial= 19 1 wfsinp: transfer to ikpt_trial,isppol_trial= 24 1 wfsinp: transfer to ikpt_trial,isppol_trial= 25 1 wfsinp: transfer to ikpt_trial,isppol_trial= 27 1 wfsinp: transfer to ikpt_trial,isppol_trial= 30 1 wfsinp: transfer to ikpt_trial,isppol_trial= 32 1 wfsinp: transfer to ikpt_trial,isppol_trial= 34 1 wfsinp: transfer to ikpt_trial,isppol_trial= 36 1 wfsinp: transfer to ikpt_trial,isppol_trial= 37 1 wfsinp: transfer to ikpt_trial,isppol_trial= 39 1 wfsinp: transfer to ikpt_trial,isppol_trial= 42 1 wfsinp: transfer to ikpt_trial,isppol_trial= 44 1 wfsinp: transfer to ikpt_trial,isppol_trial= 45 1 wfsinp: transfer to ikpt_trial,isppol_trial= 47 1 wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: transfer to ikpt_trial,isppol_trial= 14 1 wfsinp: transfer to ikpt_trial,isppol_trial= 20 1 wfsinp: transfer to ikpt_trial,isppol_trial= 23 1 wfsinp: transfer to ikpt_trial,isppol_trial= 26 1 wfsinp: transfer to ikpt_trial,isppol_trial= 29 1 wfsinp: transfer to ikpt_trial,isppol_trial= 38 1 wfsinp: transfer to ikpt_trial,isppol_trial= 48 1 wfsinp: transfer to ikpt_trial,isppol_trial= 50 1 wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: transfer to ikpt_trial,isppol_trial= 35 1 wfsinp: transfer to ikpt_trial,isppol_trial= 41 1 wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: transfer to ikpt_trial,isppol_trial= 31 1 wfsinp: transfer to ikpt_trial,isppol_trial= 40 1 wfsinp: transfer to ikpt_trial,isppol_trial= 46 1 - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 622 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 597 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 5 1227 - newkpt: read input wf with ikpt,npw= 4 1243, make ikpt,npw= 6 1243 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 7 1217 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 8 1211 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 9 597 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 10 1217 - newkpt: read input wf with ikpt,npw= 7 617, make ikpt,npw= 11 617 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 12 1217 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 13 1227 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 14 1211 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 4 1243, make ikpt,npw= 16 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 17 1227 - newkpt: read input wf with ikpt,npw= 4 1243, make ikpt,npw= 18 1243 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 19 1217 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 20 1211 - newkpt: read input wf with ikpt,npw= 4 1243, make ikpt,npw= 21 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 22 1227 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 23 1211 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 24 1217 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 25 1217 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 26 1211 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 27 1217 - newkpt: read input wf with ikpt,npw= 8 1216, make ikpt,npw= 28 1216 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 29 1211 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 30 1217 - newkpt: read input wf with ikpt,npw= 8 1216, make ikpt,npw= 31 1216 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 32 1217 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 33 597 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 34 1217 - newkpt: read input wf with ikpt,npw= 7 617, make ikpt,npw= 35 617 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 36 1217 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 37 1217 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 38 1211 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 39 1217 - newkpt: read input wf with ikpt,npw= 8 1216, make ikpt,npw= 40 1216 - newkpt: read input wf with ikpt,npw= 7 617, make ikpt,npw= 41 617 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 42 1217 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 43 597 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 44 1217 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 45 1217 - newkpt: read input wf with ikpt,npw= 8 1216, make ikpt,npw= 46 1216 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 47 1217 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 48 1211 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 49 1227 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 50 1211 - newkpt : prtvol=0 or 1, do not print more k-points. symatm: atom number 1 is reached starting at atom 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symatm: atom number 2 is reached starting at atom 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 ioarr: reading density data ioarr: file name is GaPo_DS11_DEN ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a density | input file contains a density . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 128 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 8 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: Density/Potential file is OK for restart of calculation ================================================================================ ioarr: data read from disk file GaPo_DS11_DEN ================================================================================ getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 ewald : nr and ng are 3 and 11 vtorho : nnsclo_now= 40, note that nnsclo,dbl_nnsclo,istep= 0 0 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 5.82E-24 5.49E-24 5.48E-24 6.72E-24 6.71E-24 6.71E-24 7.42E-24 7.42E-24 res: 7.42E-24 1.28E-23 5.42E-24 5.41E-24 5.42E-24 7.84E-24 1.70E-23 1.16E-23 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 eigenvalues (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 mean kinetic energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations 1.3493E-01 6.0294E+00 6.0294E+00 5.8850E+00 5.8850E+00 5.8850E+00 9.7424E-01 9.7424E-01 9.7424E-01 6.3211E-01 6.6615E-01 6.6615E-01 6.6615E-01 5.2864E-01 1.2097E+00 1.2097E+00 mean non-local energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations 2.2841E-01 -6.7324E+00 -6.7324E+00 -6.5583E+00 -6.5583E+00 -6.5583E+00 -7.5498E-02 -7.5498E-02 -7.5498E-02 4.0549E-01 7.6304E-03 7.6304E-03 7.6304E-03 3.9727E-02 -3.0742E-01 -3.0742E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 2.11E-23 6.32E-24 6.34E-24 5.85E-24 5.85E-24 2.01E-23 8.64E-24 6.72E-24 res: 6.72E-24 9.50E-24 5.94E-24 5.94E-24 7.35E-24 4.72E-24 4.68E-24 8.12E-24 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 eigenvalues (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 mean kinetic energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations 4.1224E+00 5.9066E+00 5.9066E+00 5.9426E+00 5.9426E+00 1.9123E+00 6.1360E-01 8.4489E-01 8.4489E-01 6.3310E-01 7.7529E-01 7.7529E-01 8.6288E-01 1.0553E+00 1.0553E+00 6.2947E-01 mean non-local energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations -4.4515E+00 -6.5739E+00 -6.5739E+00 -6.6062E+00 -6.6062E+00 -1.8239E+00 -5.8186E-03 -3.1666E-02 -3.1666E-02 1.7350E-01 -2.9144E-02 -2.9144E-02 1.7232E-01 -2.6328E-01 -2.6328E-01 -1.2767E-02 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 2.28E-23 6.58E-24 6.57E-24 5.73E-24 5.72E-24 2.29E-23 6.73E-24 6.37E-24 res: 6.37E-24 9.74E-24 5.75E-24 5.75E-24 4.62E-24 3.31E-23 7.88E-18 1.93E-17 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 2.46E-24 4.10E-24 4.08E-24 5.06E-24 5.06E-24 4.40E-24 3.43E-24 3.68E-24 res: 3.68E-24 5.26E-24 3.90E-24 3.90E-24 2.61E-24 3.06E-23 2.06E-19 5.37E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 2.46E-24 4.10E-24 4.09E-24 5.05E-24 5.06E-24 4.41E-24 3.43E-24 3.68E-24 res: 3.68E-24 5.26E-24 3.90E-24 3.90E-24 2.61E-24 3.06E-23 1.03E-19 2.64E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 2.46E-24 4.10E-24 4.09E-24 5.05E-24 5.05E-24 4.40E-24 3.43E-24 3.68E-24 res: 3.68E-24 5.26E-24 3.90E-24 3.90E-24 2.61E-24 3.06E-23 2.55E-21 6.73E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 2.46E-24 4.10E-24 4.09E-24 5.05E-24 5.06E-24 4.40E-24 3.43E-24 3.68E-24 res: 3.68E-24 5.26E-24 3.90E-24 3.90E-24 2.61E-24 3.06E-23 1.29E-21 3.34E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 2.46E-24 4.10E-24 4.09E-24 5.06E-24 5.06E-24 4.40E-24 3.43E-24 3.68E-24 res: 3.68E-24 5.26E-24 3.90E-24 3.90E-24 2.61E-24 3.06E-23 3.15E-23 8.47E-23 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 eigenvalues (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 mean kinetic energy (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations 3.7816E+00 5.8499E+00 5.8499E+00 5.8981E+00 5.8981E+00 2.3848E+00 2.8985E-01 7.7096E-01 7.7096E-01 6.4360E-01 8.1540E-01 8.1540E-01 7.4774E-01 8.7158E-01 1.1253E+00 1.1253E+00 mean non-local energy (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations -3.9983E+00 -6.4894E+00 -6.4894E+00 -6.5255E+00 -6.5255E+00 -2.2335E+00 8.5284E-02 5.2080E-03 5.2080E-03 1.0848E-01 -1.2364E-01 -1.2364E-01 2.7834E-02 1.7548E-01 -6.8348E-02 -6.8348E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: res: 2.11E-23 6.32E-24 6.33E-24 5.85E-24 5.85E-24 2.01E-23 8.64E-24 6.72E-24 res: 6.72E-24 9.50E-24 5.94E-24 5.94E-24 7.35E-24 4.72E-24 4.68E-24 8.12E-24 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 eigenvalues (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 mean kinetic energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations 4.1224E+00 5.9066E+00 5.9066E+00 5.9426E+00 5.9426E+00 1.9123E+00 6.1360E-01 8.4489E-01 8.4489E-01 6.3310E-01 7.7529E-01 7.7529E-01 8.6288E-01 1.0553E+00 1.0553E+00 6.2947E-01 mean non-local energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations -4.4515E+00 -6.5739E+00 -6.5739E+00 -6.6062E+00 -6.6062E+00 -1.8239E+00 -5.8186E-03 -3.1666E-02 -3.1666E-02 1.7350E-01 -2.9144E-02 -2.9144E-02 1.7232E-01 -2.6328E-01 -2.6328E-01 -1.2767E-02 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: res: 4.95E-21 6.00E-21 2.11E-21 6.41E-21 6.34E-21 2.69E-21 2.98E-22 2.84E-22 res: 3.24E-22 8.75E-23 1.10E-22 1.27E-22 1.15E-22 4.65E-22 2.28E-22 9.68E-23 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 res: 2.45E-24 1.09E-23 3.93E-24 1.22E-23 6.18E-24 1.66E-25 1.00E-25 3.25E-26 res: 4.49E-26 7.31E-25 7.16E-26 4.49E-26 1.80E-25 1.72E-23 2.23E-24 2.45E-23 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 4.1224E+00 5.9066E+00 5.9066E+00 5.9426E+00 5.9426E+00 1.9123E+00 6.1360E-01 8.4489E-01 8.4489E-01 6.3310E-01 7.7529E-01 7.7529E-01 8.6288E-01 1.0553E+00 1.0553E+00 6.2947E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.4515E+00 -6.5739E+00 -6.5739E+00 -6.6062E+00 -6.6062E+00 -1.8239E+00 -5.8186E-03 -3.1666E-02 -3.1666E-02 1.7350E-01 -2.9144E-02 -2.9144E-02 1.7232E-01 -2.6328E-01 -2.6328E-01 -1.2767E-02 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: res: 1.55E-23 6.29E-24 6.28E-24 5.31E-24 6.18E-24 1.44E-23 1.01E-23 5.90E-24 res: 5.90E-24 6.84E-24 7.54E-24 6.48E-24 6.48E-24 5.97E-24 5.08E-24 1.50E-23 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 eigenvalues (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 mean kinetic energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations 5.0722E+00 5.9318E+00 5.9318E+00 6.0305E+00 5.9273E+00 1.0371E+00 6.8362E-01 6.8666E-01 6.8666E-01 6.3368E-01 7.2127E-01 9.2476E-01 9.2476E-01 9.2194E-01 1.1875E+00 7.8785E-01 mean non-local energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations -5.5907E+00 -6.6095E+00 -6.6095E+00 -6.7272E+00 -6.6048E+00 -7.6355E-01 -1.0388E-02 1.4444E-02 1.4444E-02 -5.6433E-02 1.2932E-01 1.8425E-02 1.8425E-02 -4.9199E-02 -2.1336E-01 2.5110E-02 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: res: 1.47E-23 7.77E-24 6.13E-24 9.30E-24 5.62E-24 1.75E-23 8.50E-24 5.68E-24 res: 5.74E-24 7.31E-24 7.34E-24 6.24E-24 6.24E-24 1.33E-23 7.77E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.26E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 1.01E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.26E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.26E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.91E-24 4.09E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.09E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.91E-24 4.09E-24 3.98E-24 5.27E-24 3.02E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.26E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: res: 1.89E-23 6.50E-24 6.42E-24 5.68E-24 9.14E-24 1.97E-23 9.11E-24 5.46E-24 res: 6.42E-24 8.55E-24 6.54E-24 6.12E-24 6.59E-24 4.91E-24 7.97E-23 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.38E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 3.16E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.45E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.38E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 6.06E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 2.78E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.06E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.16E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 5.31E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.89E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 2.23E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.02E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 4.28E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.10E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.95E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 8.23E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 3.74E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.06E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.58E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 7.18E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 3.04E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.38E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 5.85E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.38E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 2.65E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.06E-24 4.09E-24 4.38E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.13E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 5.10E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 2.17E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 9.81E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 4.17E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.89E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 8.04E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 3.64E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.55E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 7.00E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.06E-24 4.10E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: res: 4.54E-21 7.50E-22 9.72E-21 8.65E-21 1.51E-21 3.09E-21 3.75E-23 2.25E-22 res: 1.99E-22 1.64E-22 2.51E-22 1.11E-22 1.50E-22 7.04E-23 7.90E-18 1.92E-17 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 9.85E-25 1.79E-23 1.01E-23 1.70E-23 2.48E-24 2.59E-25 1.07E-23 3.26E-26 res: 3.96E-26 8.99E-26 1.06E-25 5.69E-26 3.86E-25 4.37E-23 6.54E-20 6.80E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 9.85E-25 1.79E-23 1.01E-23 1.70E-23 2.48E-24 2.59E-25 1.07E-23 3.26E-26 res: 3.96E-26 8.99E-26 1.06E-25 5.68E-26 3.86E-25 4.37E-23 3.06E-20 3.36E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 9.85E-25 1.79E-23 1.01E-23 1.70E-23 2.48E-24 2.60E-25 1.07E-23 3.26E-26 res: 3.95E-26 8.99E-26 1.06E-25 5.68E-26 3.86E-25 4.37E-23 8.38E-22 8.49E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 9.85E-25 1.79E-23 1.01E-23 1.70E-23 2.48E-24 2.59E-25 1.07E-23 3.26E-26 res: 3.96E-26 8.99E-26 1.06E-25 5.68E-26 3.86E-25 4.37E-23 3.96E-22 4.25E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 9.84E-25 1.79E-23 1.01E-23 1.70E-23 2.48E-24 2.59E-25 1.07E-23 3.26E-26 res: 3.96E-26 8.99E-26 1.06E-25 5.68E-26 3.86E-25 4.37E-23 4.72E-23 1.06E-22 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 9.85E-25 1.79E-23 1.01E-23 1.70E-23 2.48E-24 2.59E-25 1.07E-23 3.26E-26 res: 3.95E-26 8.99E-26 1.06E-25 5.69E-26 3.86E-25 4.37E-23 4.72E-23 4.05E-23 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 eigenvalues (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 mean kinetic energy (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations 3.7816E+00 5.8499E+00 5.8499E+00 5.8981E+00 5.8981E+00 2.3848E+00 2.8985E-01 7.7096E-01 7.7096E-01 6.4360E-01 8.1540E-01 8.1540E-01 7.4774E-01 8.7158E-01 1.1253E+00 1.1253E+00 mean non-local energy (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations -3.9983E+00 -6.4894E+00 -6.4894E+00 -6.5255E+00 -6.5255E+00 -2.2335E+00 8.5284E-02 5.2080E-03 5.2080E-03 1.0848E-01 -1.2364E-01 -1.2364E-01 2.7834E-02 1.7548E-01 -6.8348E-02 -6.8348E-02 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: res: 6.78E-21 4.81E-21 5.40E-21 6.49E-21 4.92E-21 1.83E-21 1.49E-22 1.02E-22 res: 1.64E-22 1.53E-22 1.22E-22 1.90E-22 1.92E-22 2.15E-22 7.56E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 9.79E-22 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.30E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.01E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.30E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: res: 1.16E-23 6.15E-24 5.24E-24 6.03E-24 6.07E-24 1.05E-23 8.07E-24 5.13E-24 res: 5.09E-24 7.83E-24 5.00E-24 8.23E-24 9.09E-24 3.28E-23 3.31E-12 2.13E-15 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.11E-24 5.25E-24 4.31E-24 4.93E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 5.25E-13 5.21E-17 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.25E-24 4.30E-24 4.94E-24 3.69E-24 3.70E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 2.04E-13 4.78E-17 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.11E-24 5.25E-24 4.30E-24 4.93E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 3.26E-14 1.17E-18 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.11E-24 5.25E-24 4.31E-24 4.93E-24 3.69E-24 3.70E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 1.27E-14 1.08E-18 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.11E-24 5.24E-24 4.30E-24 4.93E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 2.03E-15 2.64E-20 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.48E-24 4.11E-24 5.24E-24 4.29E-24 4.94E-24 3.70E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 7.93E-16 2.44E-20 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.11E-24 5.25E-24 4.29E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 1.26E-16 6.20E-22 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.24E-24 4.30E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 4.97E-17 6.87E-22 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.11E-24 5.25E-24 4.30E-24 4.93E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 7.92E-18 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.25E-24 4.30E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 3.12E-18 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.11E-24 5.25E-24 4.30E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 4.97E-19 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.48E-24 4.10E-24 5.25E-24 4.30E-24 4.93E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 1.96E-19 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.25E-24 4.30E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 3.13E-20 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.24E-24 4.30E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 1.24E-20 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.48E-24 4.11E-24 5.24E-24 4.31E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 1.97E-21 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.25E-24 4.31E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.00E-24 6.88E-24 3.05E-23 7.83E-22 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.25E-24 4.30E-24 4.93E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 1.24E-22 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.25E-24 4.30E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 6.25E-23 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 eigenvalues (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 mean kinetic energy (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations 5.5477E+00 5.9561E+00 6.0128E+00 5.9167E+00 5.9167E+00 8.5368E-01 3.5139E-01 5.4718E-01 5.4718E-01 6.8209E-01 5.9097E-01 1.0581E+00 1.0581E+00 1.0318E+00 1.1360E+00 1.3364E+00 mean non-local energy (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations -6.1795E+00 -6.6572E+00 -6.6914E+00 -6.5614E+00 -6.5614E+00 -2.3787E-01 -1.3005E-02 8.3596E-02 8.3596E-02 -1.2343E-01 -9.2702E-02 1.4215E-01 1.4215E-01 2.4465E-01 -3.0630E-03 -1.9271E-01 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: res: 6.78E-21 4.81E-21 5.40E-21 6.49E-21 4.92E-21 1.83E-21 1.49E-22 1.02E-22 res: 1.64E-22 1.53E-22 1.22E-22 1.90E-22 1.92E-22 2.15E-22 7.56E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 9.79E-22 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.30E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.04E-24 3.30E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.30E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.80E-24 1.04E-23 1.30E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.04E-24 3.30E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.04E-24 3.30E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.04E-24 3.30E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: res: 4.95E-21 6.00E-21 2.11E-21 6.41E-21 6.34E-21 2.69E-21 2.98E-22 2.84E-22 res: 3.24E-22 8.75E-23 1.10E-22 1.27E-22 1.15E-22 4.65E-22 2.28E-22 9.68E-23 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 res: 2.45E-24 1.09E-23 3.92E-24 1.22E-23 6.18E-24 1.66E-25 1.01E-25 3.25E-26 res: 4.49E-26 7.31E-25 7.17E-26 4.49E-26 1.80E-25 1.72E-23 2.23E-24 2.45E-23 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 4.1224E+00 5.9066E+00 5.9066E+00 5.9426E+00 5.9426E+00 1.9123E+00 6.1360E-01 8.4489E-01 8.4489E-01 6.3310E-01 7.7529E-01 7.7529E-01 8.6288E-01 1.0553E+00 1.0553E+00 6.2947E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.4515E+00 -6.5739E+00 -6.5739E+00 -6.6062E+00 -6.6062E+00 -1.8239E+00 -5.8186E-03 -3.1666E-02 -3.1666E-02 1.7350E-01 -2.9144E-02 -2.9144E-02 1.7232E-01 -2.6328E-01 -2.6328E-01 -1.2767E-02 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: res: 7.13E-21 6.27E-21 9.46E-21 8.29E-21 4.69E-21 2.32E-21 2.68E-22 1.24E-22 res: 2.68E-22 1.12E-22 9.03E-23 1.61E-22 2.78E-22 4.72E-22 1.42E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.84E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 3.16E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.45E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 6.06E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.84E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 2.78E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.16E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 5.31E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 2.23E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.02E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 4.28E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.95E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 8.23E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 3.74E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.58E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 7.18E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 3.04E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.82E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.38E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 5.85E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 2.65E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.82E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.13E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 5.10E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 2.17E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 9.81E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 4.17E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.89E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 8.04E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 3.64E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.55E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 7.00E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: res: 1.47E-23 7.77E-24 6.13E-24 9.30E-24 5.63E-24 1.75E-23 8.50E-24 5.69E-24 res: 5.74E-24 7.31E-24 7.34E-24 6.25E-24 6.24E-24 1.33E-23 7.77E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.09E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 1.01E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.02E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.09E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.26E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.26E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.09E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.09E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.91E-24 4.08E-24 3.98E-24 5.28E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: res: 1.66E-20 1.11E-20 1.25E-20 8.46E-21 1.42E-20 2.85E-21 6.87E-22 3.75E-22 res: 4.30E-22 3.86E-22 2.46E-22 2.68E-22 3.04E-22 5.96E-22 3.38E-22 7.63E-23 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 res: 1.60E-23 2.13E-23 2.46E-23 1.08E-23 8.28E-24 5.74E-25 2.16E-25 5.04E-26 res: 5.37E-26 1.18E-25 1.49E-25 2.91E-25 3.11E-25 9.29E-25 1.30E-24 2.11E-23 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0722E+00 5.9318E+00 5.9318E+00 6.0305E+00 5.9273E+00 1.0371E+00 6.8362E-01 6.8666E-01 6.8666E-01 6.3368E-01 7.2127E-01 9.2476E-01 9.2476E-01 9.2194E-01 1.1875E+00 7.8785E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -5.5907E+00 -6.6095E+00 -6.6095E+00 -6.7272E+00 -6.6048E+00 -7.6355E-01 -1.0388E-02 1.4444E-02 1.4444E-02 -5.6433E-02 1.2932E-01 1.8425E-02 1.8425E-02 -4.9199E-02 -2.1336E-01 2.5110E-02 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: res: 5.81E-21 4.74E-21 1.23E-20 9.63E-21 9.17E-21 4.44E-21 5.54E-22 6.58E-22 res: 6.16E-22 1.18E-22 2.98E-22 3.04E-22 2.19E-22 7.88E-22 8.91E-22 1.22E-22 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 res: 7.12E-24 1.35E-23 1.49E-23 1.53E-23 1.45E-23 6.14E-24 2.50E-25 4.43E-25 res: 4.30E-25 1.87E-25 6.69E-26 6.27E-26 5.10E-25 8.72E-24 2.25E-23 8.29E-25 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 4.1224E+00 5.9066E+00 5.9066E+00 5.9426E+00 5.9426E+00 1.9123E+00 6.1360E-01 8.4489E-01 8.4489E-01 6.3310E-01 7.7529E-01 7.7529E-01 8.6288E-01 1.0553E+00 1.0553E+00 6.2947E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.4515E+00 -6.5739E+00 -6.5739E+00 -6.6062E+00 -6.6062E+00 -1.8239E+00 -5.8186E-03 -3.1666E-02 -3.1666E-02 1.7350E-01 -2.9144E-02 -2.9144E-02 1.7232E-01 -2.6328E-01 -2.6328E-01 -1.2767E-02 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: res: 1.14E-20 1.23E-20 1.62E-20 1.71E-20 1.29E-20 2.16E-21 5.48E-22 3.46E-22 res: 5.60E-22 3.09E-22 2.28E-22 2.39E-22 4.07E-22 5.27E-22 7.21E-22 1.50E-22 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 res: 1.26E-23 2.89E-23 1.44E-23 2.74E-23 1.64E-23 4.30E-25 2.12E-25 2.21E-25 res: 2.43E-25 1.20E-25 2.39E-25 2.61E-25 2.50E-25 1.05E-24 1.20E-23 1.82E-23 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0722E+00 5.9318E+00 5.9318E+00 6.0305E+00 5.9273E+00 1.0371E+00 6.8362E-01 6.8666E-01 6.8666E-01 6.3368E-01 7.2127E-01 9.2476E-01 9.2476E-01 9.2194E-01 1.1875E+00 7.8785E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -5.5907E+00 -6.6095E+00 -6.6095E+00 -6.7272E+00 -6.6048E+00 -7.6355E-01 -1.0388E-02 1.4444E-02 1.4444E-02 -5.6433E-02 1.2932E-01 1.8425E-02 1.8425E-02 -4.9199E-02 -2.1336E-01 2.5110E-02 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: res: 4.70E-21 8.28E-21 5.70E-21 7.17E-21 7.54E-21 1.62E-21 1.42E-22 2.21E-22 res: 1.16E-22 2.27E-22 1.47E-22 3.21E-22 1.36E-22 2.84E-22 7.86E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.03E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 1.03E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.03E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.03E-24 1.74E-23 1.68E-25 5.21E-26 5.62E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.03E-24 1.74E-23 1.68E-25 5.20E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.03E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.62E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.03E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.20E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.03E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.62E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: res: 7.64E-21 8.50E-21 7.02E-21 8.14E-21 6.03E-21 2.53E-21 3.33E-22 1.34E-22 res: 2.30E-22 1.53E-22 1.42E-22 1.22E-22 3.05E-22 4.38E-22 1.68E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 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6.54E-24 1.39E-23 7.93E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: res: 1.43E-20 7.26E-21 6.69E-21 4.49E-21 1.33E-20 3.22E-21 8.27E-22 1.65E-22 res: 5.39E-22 4.68E-22 3.41E-22 1.38E-22 3.32E-22 7.62E-22 4.01E-22 6.27E-23 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 res: 1.49E-23 2.15E-23 1.59E-23 9.53E-24 1.88E-23 6.30E-25 2.57E-25 3.27E-25 res: 2.57E-26 1.12E-25 1.98E-25 3.55E-25 1.67E-25 1.03E-24 7.04E-24 1.62E-23 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0722E+00 5.9318E+00 5.9318E+00 6.0305E+00 5.9273E+00 1.0371E+00 6.8362E-01 6.8666E-01 6.8666E-01 6.3368E-01 7.2127E-01 9.2476E-01 9.2476E-01 9.2194E-01 1.1875E+00 7.8785E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -5.5907E+00 -6.6095E+00 -6.6095E+00 -6.7272E+00 -6.6048E+00 -7.6355E-01 -1.0388E-02 1.4444E-02 1.4444E-02 -5.6433E-02 1.2932E-01 1.8425E-02 1.8425E-02 -4.9199E-02 -2.1336E-01 2.5110E-02 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: res: 6.84E-21 9.88E-21 1.76E-20 1.62E-20 1.35E-20 3.57E-21 3.84E-22 6.86E-22 res: 7.08E-22 1.04E-22 2.93E-22 2.80E-22 1.64E-22 8.59E-22 9.88E-22 9.16E-23 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 res: 3.26E-24 2.09E-23 9.54E-24 2.79E-23 1.65E-23 4.26E-24 1.67E-25 4.41E-25 res: 2.11E-25 1.66E-25 7.44E-26 9.93E-26 3.25E-25 1.74E-23 1.83E-23 3.94E-24 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 4.1224E+00 5.9066E+00 5.9066E+00 5.9426E+00 5.9426E+00 1.9123E+00 6.1360E-01 8.4489E-01 8.4489E-01 6.3310E-01 7.7529E-01 7.7529E-01 8.6288E-01 1.0553E+00 1.0553E+00 6.2947E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.4515E+00 -6.5739E+00 -6.5739E+00 -6.6062E+00 -6.6062E+00 -1.8239E+00 -5.8186E-03 -3.1666E-02 -3.1666E-02 1.7350E-01 -2.9144E-02 -2.9144E-02 1.7232E-01 -2.6328E-01 -2.6328E-01 -1.2767E-02 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: res: 6.56E-21 1.21E-20 4.29E-21 4.45E-21 7.02E-21 2.44E-21 2.36E-22 2.42E-22 res: 2.22E-22 1.98E-22 1.23E-22 1.15E-22 3.23E-22 4.63E-22 2.01E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.89E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.32E-25 2.95E-25 7.09E-24 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.32E-25 2.95E-25 7.09E-24 3.16E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.45E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 6.06E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 2.78E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.16E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 5.31E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 2.23E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.94E-25 7.09E-24 1.02E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 4.28E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.95E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 8.23E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 3.74E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.58E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 7.18E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.94E-25 7.09E-24 3.04E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.38E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 5.85E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 2.65E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.13E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 5.10E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.32E-25 2.95E-25 7.09E-24 2.17E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 9.81E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 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ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 3.64E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.55E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 7.00E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.32E-25 2.95E-25 7.09E-24 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.32E-25 2.95E-25 7.09E-24 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: res: 5.82E-21 5.65E-21 9.26E-21 5.45E-21 8.93E-21 1.83E-21 2.14E-22 1.64E-22 res: 1.65E-22 2.26E-22 1.79E-22 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-3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.06E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.06E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.06E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.06E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.06E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.06E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.06E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: res: 1.05E-20 1.09E-20 5.62E-21 7.25E-21 5.15E-21 4.71E-21 4.26E-22 3.84E-22 res: 1.36E-22 5.43E-22 3.55E-22 6.62E-22 1.90E-22 5.50E-22 7.54E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.20E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 1.00E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.20E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.20E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.20E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.20E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.20E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: res: 1.34E-20 1.07E-20 1.77E-20 1.65E-20 1.46E-20 5.01E-21 5.67E-22 1.72E-22 res: 5.30E-22 2.15E-22 2.13E-22 3.09E-22 4.98E-22 9.54E-22 3.78E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.22E-26 res: 5.74E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.74E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.74E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 3.16E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.45E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.74E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 6.06E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.74E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 2.78E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.16E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 5.31E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 2.23E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.02E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 4.28E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.95E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 8.23E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 3.74E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.58E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 7.18E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 3.04E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.38E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 5.85E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 2.65E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.21E-26 res: 5.74E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.13E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 5.10E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 2.17E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 9.81E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 4.17E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.89E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 8.04E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 3.64E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.55E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 7.00E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: res: 8.22E-21 8.19E-21 2.01E-21 3.94E-21 1.95E-21 2.03E-21 1.90E-22 1.81E-22 res: 9.91E-23 2.76E-22 1.88E-22 2.97E-22 9.07E-23 2.04E-22 7.90E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.16E-25 1.20E-25 1.45E-23 4.16E-25 1.01E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.53E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.05E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.05E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: res: 1.59E-23 6.16E-24 6.02E-24 6.01E-24 5.69E-24 1.58E-23 7.88E-24 5.51E-24 res: 4.44E-24 9.30E-24 5.24E-24 6.43E-24 5.50E-24 5.90E-23 3.85E-21 1.74E-11 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 1.87E-22 9.06E-13 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 1.31E-12 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.37E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 6.83E-14 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 9.88E-14 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.74E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 5.16E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 7.46E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.37E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 3.89E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.02E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 5.64E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 2.94E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.74E-24 4.20E-24 4.38E-24 5.02E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 4.26E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.74E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.37E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 2.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.21E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 3.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 1.67E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.74E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 2.43E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 1.26E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 1.84E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 9.55E-22 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.02E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 1.39E-21 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.35E-24 3.73E-24 4.20E-24 4.38E-24 5.02E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 7.22E-23 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 eigenvalues (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 mean kinetic energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations 5.0691E+00 5.9328E+00 5.9267E+00 5.9063E+00 5.9287E+00 1.3197E+00 3.2493E-01 5.5483E-01 4.1456E-01 8.7361E-01 8.8080E-01 7.5203E-01 7.9282E-01 1.1715E+00 1.2319E+00 1.1450E+00 mean non-local energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -5.5628E+00 -6.6038E+00 -6.5995E+00 -6.5448E+00 -6.5741E+00 -7.7472E-01 3.2094E-02 -3.9544E-02 1.0206E-01 1.2133E-01 -1.1373E-01 7.7727E-02 -1.4924E-01 1.0512E-01 -1.0794E-01 8.1822E-02 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: res: 1.40E-20 1.63E-20 5.43E-21 4.42E-21 8.06E-21 6.31E-21 6.88E-22 3.18E-22 res: 2.16E-22 3.60E-22 2.57E-22 1.18E-22 6.76E-22 4.64E-22 4.68E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.68E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.68E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.21E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.68E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.68E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.21E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.68E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 3.16E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.21E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 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-3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 7.00E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.30E-25 3.30E-24 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: res: 3.85E-21 8.14E-21 7.59E-21 7.23E-21 6.46E-21 2.19E-21 1.47E-22 1.50E-22 res: 1.62E-22 2.82E-22 1.14E-22 2.85E-22 2.34E-22 2.58E-22 8.37E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 1.04E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.25E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.48E-26 4.26E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.48E-26 4.25E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.48E-26 4.25E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.25E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.25E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.25E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: res: 4.42E-21 5.05E-21 2.83E-21 4.75E-21 4.11E-21 1.02E-21 3.36E-23 1.31E-22 res: 7.54E-23 8.09E-23 2.35E-22 9.60E-23 1.29E-22 2.22E-22 4.05E-21 1.74E-11 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 1.92E-22 9.06E-13 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 1.31E-12 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 6.83E-14 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 9.88E-14 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 5.16E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 7.46E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 3.89E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 5.64E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 2.94E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 4.26E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 2.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 3.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 1.67E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 2.43E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 1.26E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 1.84E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 9.55E-22 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 1.39E-21 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 7.21E-23 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 eigenvalues (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 mean kinetic energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations 5.0691E+00 5.9328E+00 5.9267E+00 5.9063E+00 5.9287E+00 1.3197E+00 3.2493E-01 5.5483E-01 4.1456E-01 8.7361E-01 8.8080E-01 7.5203E-01 7.9282E-01 1.1715E+00 1.2319E+00 1.1450E+00 mean non-local energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -5.5628E+00 -6.6038E+00 -6.5995E+00 -6.5448E+00 -6.5741E+00 -7.7472E-01 3.2094E-02 -3.9544E-02 1.0206E-01 1.2133E-01 -1.1373E-01 7.7727E-02 -1.4924E-01 1.0512E-01 -1.0794E-01 8.1822E-02 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: res: 1.49E-20 1.77E-20 6.42E-21 4.81E-21 5.37E-21 3.75E-21 3.55E-22 2.95E-22 res: 3.09E-22 4.10E-22 2.76E-22 5.63E-22 3.73E-22 3.67E-22 7.72E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.16E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 9.75E-22 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.79E-25 2.10E-25 6.55E-24 3.33E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.16E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.16E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.30E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: res: 5.55E-21 1.90E-21 1.46E-20 1.58E-20 4.60E-21 4.72E-21 6.28E-23 4.96E-22 res: 5.19E-22 2.41E-22 5.92E-22 5.26E-22 3.05E-22 9.72E-23 7.88E-18 1.92E-17 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 4.44E-24 2.11E-23 1.54E-23 2.04E-23 2.47E-23 7.68E-25 2.59E-23 3.14E-25 res: 2.88E-25 2.77E-25 3.41E-25 4.92E-25 7.95E-25 3.54E-23 8.58E-21 7.38E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 4.43E-24 2.11E-23 1.54E-23 2.04E-23 2.47E-23 7.67E-25 2.59E-23 3.14E-25 res: 2.88E-25 2.77E-25 3.41E-25 4.92E-25 7.95E-25 3.54E-23 3.46E-21 3.63E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 4.43E-24 2.11E-23 1.54E-23 2.04E-23 2.47E-23 7.67E-25 2.59E-23 3.14E-25 res: 2.88E-25 2.77E-25 3.41E-25 4.92E-25 7.95E-25 3.54E-23 1.11E-22 9.25E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 4.44E-24 2.11E-23 1.54E-23 2.04E-23 2.47E-23 7.68E-25 2.59E-23 3.14E-25 res: 2.88E-25 2.77E-25 3.41E-25 4.92E-25 7.95E-25 3.54E-23 3.86E-23 4.60E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 4.44E-24 2.11E-23 1.54E-23 2.04E-23 2.47E-23 7.67E-25 2.59E-23 3.14E-25 res: 2.88E-25 2.77E-25 3.41E-25 4.92E-25 7.96E-25 3.54E-23 3.86E-23 1.16E-22 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 4.43E-24 2.11E-23 1.54E-23 2.04E-23 2.47E-23 7.67E-25 2.59E-23 3.14E-25 res: 2.88E-25 2.77E-25 3.41E-25 4.92E-25 7.95E-25 3.54E-23 3.86E-23 4.41E-23 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 eigenvalues (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 mean kinetic energy (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations 3.7816E+00 5.8499E+00 5.8499E+00 5.8981E+00 5.8981E+00 2.3848E+00 2.8985E-01 7.7096E-01 7.7096E-01 6.4360E-01 8.1540E-01 8.1540E-01 7.4774E-01 8.7158E-01 1.1253E+00 1.1253E+00 mean non-local energy (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations -3.9983E+00 -6.4894E+00 -6.4894E+00 -6.5255E+00 -6.5255E+00 -2.2335E+00 8.5284E-02 5.2080E-03 5.2080E-03 1.0848E-01 -1.2364E-01 -1.2364E-01 2.7834E-02 1.7548E-01 -6.8348E-02 -6.8348E-02 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: res: 1.23E-20 1.44E-20 7.48E-21 1.11E-20 8.78E-21 3.59E-21 2.41E-22 3.40E-22 res: 3.08E-22 4.75E-22 2.48E-22 4.47E-22 4.35E-22 5.53E-22 8.13E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.03E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 1.01E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: res: 1.24E-20 1.26E-20 1.68E-20 1.17E-20 1.57E-20 1.36E-21 1.59E-22 1.22E-22 res: 2.32E-22 4.68E-22 4.57E-22 1.22E-22 1.66E-22 1.25E-22 3.31E-12 2.13E-15 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 5.25E-13 5.21E-17 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 2.04E-13 4.78E-17 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 3.26E-14 1.17E-18 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 1.27E-14 1.08E-18 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 2.03E-15 2.64E-20 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 7.93E-16 2.42E-20 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.35E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 1.26E-16 5.98E-22 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 4.97E-17 5.58E-22 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 7.92E-18 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 3.12E-18 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 4.97E-19 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 1.96E-19 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 3.13E-20 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 1.24E-20 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 1.97E-21 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 7.83E-22 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 1.24E-22 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 6.25E-23 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 eigenvalues (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 mean kinetic energy (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations 5.5477E+00 5.9561E+00 6.0128E+00 5.9167E+00 5.9167E+00 8.5368E-01 3.5139E-01 5.4718E-01 5.4718E-01 6.8209E-01 5.9097E-01 1.0581E+00 1.0581E+00 1.0318E+00 1.1360E+00 1.3364E+00 mean non-local energy (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations -6.1795E+00 -6.6572E+00 -6.6914E+00 -6.5614E+00 -6.5614E+00 -2.3787E-01 -1.3005E-02 8.3596E-02 8.3596E-02 -1.2343E-01 -9.2702E-02 1.4215E-01 1.4215E-01 2.4465E-01 -3.0630E-03 -1.9271E-01 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: res: 1.23E-20 1.44E-20 7.48E-21 1.11E-20 8.78E-21 3.59E-21 2.41E-22 3.40E-22 res: 3.08E-22 4.75E-22 2.48E-22 4.47E-22 4.35E-22 5.53E-22 8.13E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 1.01E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.03E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.03E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.03E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.03E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: res: 1.43E-20 1.81E-20 8.35E-21 9.32E-21 9.44E-21 5.52E-21 4.57E-22 5.10E-22 res: 2.94E-22 6.70E-22 4.33E-22 7.75E-22 4.47E-22 7.43E-22 7.86E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 1.00E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 3.35E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 3.35E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 3.35E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 3.35E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 3.35E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 3.35E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: res: 5.04E-21 5.89E-21 3.65E-22 3.63E-23 1.82E-21 2.46E-21 2.68E-22 1.64E-22 res: 1.38E-22 1.76E-22 1.16E-22 8.01E-23 2.97E-22 1.32E-22 2.25E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.97E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.97E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.98E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.97E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.98E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 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1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.97E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.97E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.97E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: res: 9.45E-21 1.62E-20 1.48E-20 1.17E-20 1.83E-20 2.76E-21 2.72E-22 3.41E-22 res: 3.26E-22 2.22E-22 3.03E-22 5.49E-22 4.00E-22 5.39E-22 7.75E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.84E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 9.91E-22 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.84E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.84E-23 2.71E-25 9.44E-26 6.17E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.84E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.17E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.38E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.84E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.38E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.17E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.84E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.84E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: res: 4.30E-21 5.01E-21 2.88E-21 4.80E-21 4.08E-21 9.13E-22 2.70E-23 1.54E-22 res: 7.98E-23 8.52E-23 2.20E-22 9.13E-23 1.53E-22 2.59E-22 4.04E-21 1.74E-11 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 1.88E-22 9.06E-13 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 1.31E-12 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 6.83E-14 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.23E-25 5.87E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 9.88E-14 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.23E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 5.16E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 7.46E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.23E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 3.89E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.68E-26 1.88E-23 7.83E-23 5.64E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 2.94E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.42E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 4.26E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.23E-25 5.88E-24 8.42E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 2.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.68E-26 1.88E-23 7.83E-23 3.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.87E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.68E-26 1.88E-23 7.83E-23 1.67E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.87E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 2.43E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 1.26E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.87E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 1.84E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 9.55E-22 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 1.39E-21 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 7.21E-23 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 eigenvalues (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 mean kinetic energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations 5.0691E+00 5.9328E+00 5.9267E+00 5.9063E+00 5.9287E+00 1.3197E+00 3.2493E-01 5.5483E-01 4.1456E-01 8.7361E-01 8.8080E-01 7.5203E-01 7.9282E-01 1.1715E+00 1.2319E+00 1.1450E+00 mean non-local energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -5.5628E+00 -6.6038E+00 -6.5995E+00 -6.5448E+00 -6.5741E+00 -7.7472E-01 3.2094E-02 -3.9544E-02 1.0206E-01 1.2133E-01 -1.1373E-01 7.7727E-02 -1.4924E-01 1.0512E-01 -1.0794E-01 8.1822E-02 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: res: 1.55E-20 1.35E-20 4.08E-21 7.20E-21 6.07E-21 2.10E-21 2.47E-22 7.59E-23 res: 2.20E-22 7.12E-22 7.42E-22 9.48E-23 9.98E-23 2.45E-22 3.31E-12 2.13E-15 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 5.25E-13 5.21E-17 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 2.04E-13 4.78E-17 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 3.26E-14 1.17E-18 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 1.27E-14 1.08E-18 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 2.03E-15 2.64E-20 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 7.93E-16 2.43E-20 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 1.26E-16 6.11E-22 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 4.97E-17 6.02E-22 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 7.92E-18 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 3.12E-18 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 4.97E-19 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 1.96E-19 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 3.13E-20 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.50E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 1.24E-20 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 1.97E-21 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.50E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 7.83E-22 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 1.24E-22 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 6.25E-23 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 eigenvalues (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 mean kinetic energy (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations 5.5477E+00 5.9561E+00 6.0128E+00 5.9167E+00 5.9167E+00 8.5368E-01 3.5139E-01 5.4718E-01 5.4718E-01 6.8209E-01 5.9097E-01 1.0581E+00 1.0581E+00 1.0318E+00 1.1360E+00 1.3364E+00 mean non-local energy (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations -6.1795E+00 -6.6572E+00 -6.6914E+00 -6.5614E+00 -6.5614E+00 -2.3787E-01 -1.3005E-02 8.3596E-02 8.3596E-02 -1.2343E-01 -9.2702E-02 1.4215E-01 1.4215E-01 2.4465E-01 -3.0630E-03 -1.9271E-01 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: res: 6.72E-21 2.27E-21 6.63E-21 8.49E-21 6.74E-21 2.08E-21 1.48E-22 1.67E-22 res: 1.42E-22 3.39E-22 1.92E-22 1.48E-22 2.15E-22 2.82E-22 7.97E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 1.03E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.48E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.48E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.48E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: res: 6.08E-21 5.99E-21 1.42E-20 1.72E-20 8.34E-21 4.05E-21 5.33E-23 4.89E-22 res: 4.86E-22 1.89E-22 4.93E-22 4.35E-22 1.85E-22 9.78E-23 7.96E-18 1.92E-17 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 3.87E-24 3.07E-23 4.22E-23 1.61E-23 2.18E-23 3.49E-25 1.97E-23 3.06E-25 res: 3.05E-25 2.01E-25 2.39E-25 2.54E-25 1.02E-24 5.45E-23 4.01E-19 3.44E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 3.88E-24 3.07E-23 4.22E-23 1.61E-23 2.18E-23 3.49E-25 1.97E-23 3.06E-25 res: 3.05E-25 2.01E-25 2.39E-25 2.54E-25 1.02E-24 5.45E-23 1.95E-19 1.72E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 3.87E-24 3.07E-23 4.22E-23 1.61E-23 2.18E-23 3.49E-25 1.97E-23 3.06E-25 res: 3.05E-25 2.01E-25 2.39E-25 2.54E-25 1.02E-24 5.45E-23 5.05E-21 4.26E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 3.87E-24 3.07E-23 4.22E-23 1.61E-23 2.18E-23 3.49E-25 1.97E-23 3.06E-25 res: 3.05E-25 2.01E-25 2.39E-25 2.54E-25 1.02E-24 5.45E-23 2.48E-21 2.16E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 3.87E-24 3.07E-23 4.22E-23 1.61E-23 2.18E-23 3.49E-25 1.97E-23 3.06E-25 res: 3.05E-25 2.01E-25 2.38E-25 2.54E-25 1.02E-24 5.45E-23 6.38E-23 5.29E-23 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 eigenvalues (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 mean kinetic energy (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations 3.7816E+00 5.8499E+00 5.8499E+00 5.8981E+00 5.8981E+00 2.3848E+00 2.8985E-01 7.7096E-01 7.7096E-01 6.4360E-01 8.1540E-01 8.1540E-01 7.4774E-01 8.7158E-01 1.1253E+00 1.1253E+00 mean non-local energy (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations -3.9983E+00 -6.4894E+00 -6.4894E+00 -6.5255E+00 -6.5255E+00 -2.2335E+00 8.5284E-02 5.2080E-03 5.2080E-03 1.0848E-01 -1.2364E-01 -1.2364E-01 2.7834E-02 1.7548E-01 -6.8348E-02 -6.8348E-02 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: res: 6.72E-21 2.27E-21 6.63E-21 8.49E-21 6.74E-21 2.08E-21 1.48E-22 1.67E-22 res: 1.42E-22 3.39E-22 1.92E-22 1.48E-22 2.15E-22 2.82E-22 7.97E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.94E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 1.03E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.94E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: res: 1.43E-20 1.81E-20 8.35E-21 9.32E-21 9.44E-21 5.52E-21 4.57E-22 5.10E-22 res: 2.94E-22 6.70E-22 4.33E-22 7.75E-22 4.47E-22 7.43E-22 7.86E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 1.00E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.21E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 3.35E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.59E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.21E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.59E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 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ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 7.46E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.32E-25 1.44E-25 2.78E-23 7.98E-23 3.89E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 5.64E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 2.94E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 4.26E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 2.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 3.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 1.67E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 2.43E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 1.26E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 1.84E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 9.55E-22 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 1.39E-21 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 7.21E-23 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 eigenvalues (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 mean kinetic energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations 5.0691E+00 5.9328E+00 5.9267E+00 5.9063E+00 5.9287E+00 1.3197E+00 3.2493E-01 5.5483E-01 4.1456E-01 8.7361E-01 8.8080E-01 7.5203E-01 7.9282E-01 1.1715E+00 1.2319E+00 1.1450E+00 mean non-local energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -5.5628E+00 -6.6038E+00 -6.5995E+00 -6.5448E+00 -6.5741E+00 -7.7472E-01 3.2094E-02 -3.9544E-02 1.0206E-01 1.2133E-01 -1.1373E-01 7.7727E-02 -1.4924E-01 1.0512E-01 -1.0794E-01 8.1822E-02 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: res: 9.45E-21 1.62E-20 1.48E-20 1.17E-20 1.83E-20 2.76E-21 2.72E-22 3.41E-22 res: 3.26E-22 2.22E-22 3.03E-22 5.49E-22 4.00E-22 5.39E-22 7.75E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 9.91E-22 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.70E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.68E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.68E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: res: 1.21E-20 1.22E-20 9.83E-21 8.32E-21 6.51E-21 4.78E-21 5.31E-22 2.86E-22 res: 4.00E-22 2.85E-22 1.90E-22 2.32E-22 5.72E-22 6.02E-22 3.37E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 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-3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: res: 5.81E-21 4.74E-21 1.23E-20 9.63E-21 9.17E-21 4.44E-21 5.54E-22 6.58E-22 res: 6.16E-22 1.18E-22 2.98E-22 3.04E-22 2.19E-22 7.88E-22 8.91E-22 1.22E-22 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 res: 7.12E-24 1.35E-23 1.49E-23 1.53E-23 1.45E-23 6.14E-24 2.50E-25 4.43E-25 res: 4.30E-25 1.87E-25 6.69E-26 6.27E-26 5.10E-25 8.72E-24 2.25E-23 8.29E-25 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 4.1224E+00 5.9066E+00 5.9066E+00 5.9426E+00 5.9426E+00 1.9123E+00 6.1360E-01 8.4489E-01 8.4489E-01 6.3310E-01 7.7529E-01 7.7529E-01 8.6288E-01 1.0553E+00 1.0553E+00 6.2947E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.4515E+00 -6.5739E+00 -6.5739E+00 -6.6062E+00 -6.6062E+00 -1.8239E+00 -5.8186E-03 -3.1666E-02 -3.1666E-02 1.7350E-01 -2.9144E-02 -2.9144E-02 1.7232E-01 -2.6328E-01 -2.6328E-01 -1.2767E-02 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: res: 1.61E-20 1.88E-20 1.52E-20 1.64E-20 6.86E-21 4.66E-21 6.25E-22 3.42E-22 res: 4.60E-22 3.08E-22 2.19E-22 2.54E-22 6.62E-22 8.65E-22 2.33E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.82E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 3.16E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.82E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.45E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 6.06E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.82E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 2.78E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.82E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.16E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 5.31E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 2.23E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.82E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.02E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 4.28E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.95E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 8.23E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 3.74E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.82E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.58E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 7.18E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 3.04E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.38E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 5.85E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 2.65E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.13E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 5.10E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 2.17E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 9.81E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 4.17E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.89E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 8.04E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 3.64E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.55E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 7.00E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 vtowfk : prtvol=0 or 1, do not print more k-points. ioarr: writing density data ioarr: file name is GaPo_DS12_DEN ioarr: data written to disk file GaPo_DS12_DEN ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file GaPo_DS12_WFK gstate : exiting ================================================================================ == DATASET 13 ================================================================== dtsetcopy : copying area algalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area kberry the actual size ( 20) of the index ( 2) differs from its standard size ( 1) dtsetcopy : copying area nband the actual size ( 64) of the index ( 1) differs from its standard size ( 1) dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 2) differs from its standard size ( 0) dtsetcopy : copying area shiftk the actual size ( 8) of the index ( 2) differs from its standard size ( 1) mkfilename : getwfk/=0, take file _WFK from output of DATASET 12. mkfilename : getden/=0, take file _DEN from output of DATASET 11. getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. Unit cell volume ucvol= 2.8529153E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 1024 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 nband: | nband: 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 | 16 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 istwfk: | istwfk: 1 1 1 1 1 1 1 1 1 1 1 1 | 2 1 3 1 1 1 1 1 6 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 4 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 8 1 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 hdr_check: WARNING - For k point number 1 input istwfk= 1 not equal disk file istwfk= 2 hdr_check: WARNING - For k point number 3 input istwfk= 1 not equal disk file istwfk= 3 hdr_check: WARNING - For k point number 9 input istwfk= 1 not equal disk file istwfk= 6 hdr_check: WARNING - For k point number 11 input istwfk= 1 not equal disk file istwfk= 7 hdr_check: WARNING - For k point number 33 input istwfk= 1 not equal disk file istwfk= 4 hdr_check: WARNING - For k point number 35 input istwfk= 1 not equal disk file istwfk= 5 hdr_check: WARNING - For k point number 41 input istwfk= 1 not equal disk file istwfk= 8 hdr_check: WARNING - For k point number 43 input istwfk= 1 not equal disk file istwfk= 9 kpt: | kpt: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000 | -0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000 0.0000000 wtk: | wtk: 0.016 0.016 0.016 0.016 0.016 | 0.016 0.016 0.016 0.016 0.016 occ: | occ: 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 4 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 12 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 13 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 13 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 14 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 14 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 15 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 15 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 16 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 16 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 17 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 17 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 18 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 18 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 19 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 19 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 20 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 20 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 32 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 33 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 33 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 34 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 34 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 35 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 35 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 36 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 36 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 37 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 37 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 38 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 38 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 39 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 39 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 40 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 40 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 44 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 45 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 45 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 46 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 46 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 47 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 47 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 48 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 48 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 49 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 49 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 50 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 50 initwf : 16 bands have been initialized from disk initwf : the number of similar message is sufficient... stop printing them - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 4 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 5 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 6 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 7 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 8 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 9 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 10 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 11 1234 - newkpt: read input wf with ikpt,npw= 12 1217, make ikpt,npw= 12 1217 - newkpt: read input wf with ikpt,npw= 13 1227, make ikpt,npw= 13 1227 - newkpt: read input wf with ikpt,npw= 14 1211, make ikpt,npw= 14 1211 - newkpt: read input wf with ikpt,npw= 15 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 16 1243, make ikpt,npw= 16 1243 - newkpt: read input wf with ikpt,npw= 17 1227, make ikpt,npw= 17 1227 - newkpt: read input wf with ikpt,npw= 18 1243, make ikpt,npw= 18 1243 - newkpt: read input wf with ikpt,npw= 19 1217, make ikpt,npw= 19 1217 - newkpt: read input wf with ikpt,npw= 20 1211, make ikpt,npw= 20 1211 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 21 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 22 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 23 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 24 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 25 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 26 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 27 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 28 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 29 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 30 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 31 1216 - newkpt: read input wf with ikpt,npw= 32 1217, make ikpt,npw= 32 1217 - newkpt: read input wf with ikpt,npw= 33 597, make ikpt,npw= 33 1194 - newkpt: read input wf with ikpt,npw= 34 1217, make ikpt,npw= 34 1217 - newkpt: read input wf with ikpt,npw= 35 617, make ikpt,npw= 35 1234 - newkpt: read input wf with ikpt,npw= 36 1217, make ikpt,npw= 36 1217 - newkpt: read input wf with ikpt,npw= 37 1217, make ikpt,npw= 37 1217 - newkpt: read input wf with ikpt,npw= 38 1211, make ikpt,npw= 38 1211 - newkpt: read input wf with ikpt,npw= 39 1217, make ikpt,npw= 39 1217 - newkpt: read input wf with ikpt,npw= 40 1216, make ikpt,npw= 40 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 41 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 42 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 43 1194 - newkpt: read input wf with ikpt,npw= 44 1217, make ikpt,npw= 44 1217 - newkpt: read input wf with ikpt,npw= 45 1217, make ikpt,npw= 45 1217 - newkpt: read input wf with ikpt,npw= 46 1216, make ikpt,npw= 46 1216 - newkpt: read input wf with ikpt,npw= 47 1217, make ikpt,npw= 47 1217 - newkpt: read input wf with ikpt,npw= 48 1211, make ikpt,npw= 48 1211 - newkpt: read input wf with ikpt,npw= 49 1227, make ikpt,npw= 49 1227 - newkpt: read input wf with ikpt,npw= 50 1211, make ikpt,npw= 50 1211 - newkpt : prtvol=0 or 1, do not print more k-points. respfn : eigen0 array isppol= 1, k point number 1 -3.814039E-01 -3.807855E-01 -3.807855E-01 -3.778020E-01 -3.778020E-01 -3.778020E-01 7.523120E-02 7.523120E-02 7.523120E-02 1.078574E-01 2.075788E-01 2.075788E-01 2.075788E-01 3.770504E-01 4.429320E-01 4.429320E-01 isppol= 1, k point number 2 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 3 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 4 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 5 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 6 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 7 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 8 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 9 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 10 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 11 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 12 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 13 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 14 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 15 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 16 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 17 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 18 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 19 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 20 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 21 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 22 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 23 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 24 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 25 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 26 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 27 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 28 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 29 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 30 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 31 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 32 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 33 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 34 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 35 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 36 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 37 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 38 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 39 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 40 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 41 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 42 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 43 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 44 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 45 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 46 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 47 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 48 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 49 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 50 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 respfn : prtvol=0, 1 or 2, stop printing eigen0. symatm: atom number 1 is reached starting at atom 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symatm: atom number 2 is reached starting at atom 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 ioarr: reading density data ioarr: file name is GaPo_DS11_DEN ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a density | input file contains a density . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 128 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 8 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: Density/Potential file is OK for restart of calculation ================================================================================ ioarr: data read from disk file GaPo_DS11_DEN ==> initialize data related to q vector <== respfn : the norm of the phonon wavelength (as input) was small (<1.d-7). q has been set exactly to (0 0 0) symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) ================================================================================ Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2250000 5.2250000 G(1)= -0.0956938 0.0956938 0.0956938 R(2)= 5.2250000 0.0000000 5.2250000 G(2)= 0.0956938 -0.0956938 0.0956938 R(3)= 5.2250000 5.2250000 0.0000000 G(3)= 0.0956938 0.0956938 -0.0956938 Unit cell volume ucvol= 2.8529153E+02 bohr^3 Unit cell volume ucvol= 2.8529153E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 1 loper3 2 nkpt 64 insy3 : only one element in the set of symmetries for this perturbation : 1 0 0 0 1 0 0 0 1 symatm: atom number 1 is reached starting at atom 1 symatm: atom number 2 is reached starting at atom 2 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 1243 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 1024 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 nband: | nband: 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 | 16 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 istwfk: | istwfk: 1 1 1 1 1 1 1 1 1 1 1 1 | 2 1 3 1 1 1 1 1 6 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 4 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 8 1 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 hdr_check: WARNING - For k point number 1 input istwfk= 1 not equal disk file istwfk= 2 hdr_check: WARNING - For k point number 3 input istwfk= 1 not equal disk file istwfk= 3 hdr_check: WARNING - For k point number 9 input istwfk= 1 not equal disk file istwfk= 6 hdr_check: WARNING - For k point number 11 input istwfk= 1 not equal disk file istwfk= 7 hdr_check: WARNING - For k point number 33 input istwfk= 1 not equal disk file istwfk= 4 hdr_check: WARNING - For k point number 35 input istwfk= 1 not equal disk file istwfk= 5 hdr_check: WARNING - For k point number 41 input istwfk= 1 not equal disk file istwfk= 8 hdr_check: WARNING - For k point number 43 input istwfk= 1 not equal disk file istwfk= 9 kpt: | kpt: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000 | -0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000 0.0000000 wtk: | wtk: 0.016 0.016 0.016 0.016 0.016 | 0.016 0.016 0.016 0.016 0.016 occ: | occ: 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 4 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 12 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 13 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 13 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 14 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 14 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 15 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 15 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 16 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 16 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 17 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 17 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 18 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 18 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 19 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 19 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 20 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 20 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 32 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 33 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 33 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 34 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 34 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 35 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 35 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 36 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 36 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 37 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 37 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 38 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 38 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 39 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 39 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 40 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 40 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 44 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 45 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 45 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 46 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 46 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 47 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 47 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 48 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 48 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 49 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 49 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 50 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 50 initwf : 16 bands have been initialized from disk initwf : the number of similar message is sufficient... stop printing them - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 4 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 5 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 6 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 7 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 8 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 9 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 10 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 11 1234 - newkpt: read input wf with ikpt,npw= 12 1217, make ikpt,npw= 12 1217 - newkpt: read input wf with ikpt,npw= 13 1227, make ikpt,npw= 13 1227 - newkpt: read input wf with ikpt,npw= 14 1211, make ikpt,npw= 14 1211 - newkpt: read input wf with ikpt,npw= 15 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 16 1243, make ikpt,npw= 16 1243 - newkpt: read input wf with ikpt,npw= 17 1227, make ikpt,npw= 17 1227 - newkpt: read input wf with ikpt,npw= 18 1243, make ikpt,npw= 18 1243 - newkpt: read input wf with ikpt,npw= 19 1217, make ikpt,npw= 19 1217 - newkpt: read input wf with ikpt,npw= 20 1211, make ikpt,npw= 20 1211 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 21 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 22 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 23 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 24 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 25 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 26 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 27 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 28 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 29 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 30 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 31 1216 - newkpt: read input wf with ikpt,npw= 32 1217, make ikpt,npw= 32 1217 - newkpt: read input wf with ikpt,npw= 33 597, make ikpt,npw= 33 1194 - newkpt: read input wf with ikpt,npw= 34 1217, make ikpt,npw= 34 1217 - newkpt: read input wf with ikpt,npw= 35 617, make ikpt,npw= 35 1234 - newkpt: read input wf with ikpt,npw= 36 1217, make ikpt,npw= 36 1217 - newkpt: read input wf with ikpt,npw= 37 1217, make ikpt,npw= 37 1217 - newkpt: read input wf with ikpt,npw= 38 1211, make ikpt,npw= 38 1211 - newkpt: read input wf with ikpt,npw= 39 1217, make ikpt,npw= 39 1217 - newkpt: read input wf with ikpt,npw= 40 1216, make ikpt,npw= 40 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 41 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 42 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 43 1194 - newkpt: read input wf with ikpt,npw= 44 1217, make ikpt,npw= 44 1217 - newkpt: read input wf with ikpt,npw= 45 1217, make ikpt,npw= 45 1217 - newkpt: read input wf with ikpt,npw= 46 1216, make ikpt,npw= 46 1216 - newkpt: read input wf with ikpt,npw= 47 1217, make ikpt,npw= 47 1217 - newkpt: read input wf with ikpt,npw= 48 1211, make ikpt,npw= 48 1211 - newkpt: read input wf with ikpt,npw= 49 1227, make ikpt,npw= 49 1227 - newkpt: read input wf with ikpt,npw= 50 1211, make ikpt,npw= 50 1211 - newkpt : prtvol=0 or 1, do not print more k-points. getmpw: optimal value of mpw= 1243 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 1024 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 nband: | nband: 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 | 16 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 istwfk: | istwfk: 1 1 1 1 1 1 1 1 1 1 1 1 | 2 1 3 1 1 1 1 1 6 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 4 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 8 1 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 hdr_check: WARNING - For k point number 1 input istwfk= 1 not equal disk file istwfk= 2 hdr_check: WARNING - For k point number 3 input istwfk= 1 not equal disk file istwfk= 3 hdr_check: WARNING - For k point number 9 input istwfk= 1 not equal disk file istwfk= 6 hdr_check: WARNING - For k point number 11 input istwfk= 1 not equal disk file istwfk= 7 hdr_check: WARNING - For k point number 33 input istwfk= 1 not equal disk file istwfk= 4 hdr_check: WARNING - For k point number 35 input istwfk= 1 not equal disk file istwfk= 5 hdr_check: WARNING - For k point number 41 input istwfk= 1 not equal disk file istwfk= 8 hdr_check: WARNING - For k point number 43 input istwfk= 1 not equal disk file istwfk= 9 kpt: | kpt: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000 | -0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000 0.0000000 wtk: | wtk: 0.016 0.016 0.016 0.016 0.016 | 0.016 0.016 0.016 0.016 0.016 occ: | occ: 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 4 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 12 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 13 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 13 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 14 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 14 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 15 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 15 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 16 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 16 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 17 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 17 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 18 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 18 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 19 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 19 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 20 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 20 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 32 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 33 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 33 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 34 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 34 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 35 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 35 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 36 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 36 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 37 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 37 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 38 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 38 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 39 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 39 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 40 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 40 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 44 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 45 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 45 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 46 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 46 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 47 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 47 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 48 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 48 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 49 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 49 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 50 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 50 initwf : 16 bands have been initialized from disk initwf : the number of similar message is sufficient... stop printing them - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 4 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 5 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 6 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 7 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 8 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 9 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 10 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 11 1234 - newkpt: read input wf with ikpt,npw= 12 1217, make ikpt,npw= 12 1217 - newkpt: read input wf with ikpt,npw= 13 1227, make ikpt,npw= 13 1227 - newkpt: read input wf with ikpt,npw= 14 1211, make ikpt,npw= 14 1211 - newkpt: read input wf with ikpt,npw= 15 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 16 1243, make ikpt,npw= 16 1243 - newkpt: read input wf with ikpt,npw= 17 1227, make ikpt,npw= 17 1227 - newkpt: read input wf with ikpt,npw= 18 1243, make ikpt,npw= 18 1243 - newkpt: read input wf with ikpt,npw= 19 1217, make ikpt,npw= 19 1217 - newkpt: read input wf with ikpt,npw= 20 1211, make ikpt,npw= 20 1211 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 21 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 22 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 23 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 24 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 25 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 26 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 27 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 28 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 29 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 30 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 31 1216 - newkpt: read input wf with ikpt,npw= 32 1217, make ikpt,npw= 32 1217 - newkpt: read input wf with ikpt,npw= 33 597, make ikpt,npw= 33 1194 - newkpt: read input wf with ikpt,npw= 34 1217, make ikpt,npw= 34 1217 - newkpt: read input wf with ikpt,npw= 35 617, make ikpt,npw= 35 1234 - newkpt: read input wf with ikpt,npw= 36 1217, make ikpt,npw= 36 1217 - newkpt: read input wf with ikpt,npw= 37 1217, make ikpt,npw= 37 1217 - newkpt: read input wf with ikpt,npw= 38 1211, make ikpt,npw= 38 1211 - newkpt: read input wf with ikpt,npw= 39 1217, make ikpt,npw= 39 1217 - newkpt: read input wf with ikpt,npw= 40 1216, make ikpt,npw= 40 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 41 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 42 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 43 1194 - newkpt: read input wf with ikpt,npw= 44 1217, make ikpt,npw= 44 1217 - newkpt: read input wf with ikpt,npw= 45 1217, make ikpt,npw= 45 1217 - newkpt: read input wf with ikpt,npw= 46 1216, make ikpt,npw= 46 1216 - newkpt: read input wf with ikpt,npw= 47 1217, make ikpt,npw= 47 1217 - newkpt: read input wf with ikpt,npw= 48 1211, make ikpt,npw= 48 1211 - newkpt: read input wf with ikpt,npw= 49 1227, make ikpt,npw= 49 1227 - newkpt: read input wf with ikpt,npw= 50 1211, make ikpt,npw= 50 1211 - newkpt : prtvol=0 or 1, do not print more k-points. loper3 : eigenq array isppol= 1, k point number 1 -3.814039E-01 -3.807855E-01 -3.807855E-01 -3.778020E-01 -3.778020E-01 -3.778020E-01 7.523120E-02 7.523120E-02 7.523120E-02 1.078574E-01 2.075788E-01 2.075788E-01 2.075788E-01 3.770504E-01 4.429320E-01 4.429320E-01 isppol= 1, k point number 2 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 3 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 4 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 5 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 6 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 7 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 8 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 9 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 10 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 11 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 12 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 13 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 14 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 15 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 16 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 17 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 18 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 19 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 20 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 21 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 22 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 23 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 24 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 25 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 26 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 27 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 28 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 29 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 30 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 31 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 32 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 33 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 34 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 35 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 36 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 37 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 38 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 39 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 40 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 41 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 42 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 43 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 44 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 45 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 46 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 47 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 48 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 49 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 50 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 respfn : prtvol=0, 1 or 2, stop printing eigenq. Initialisation of the first-order wave-functions : ireadwf= 0 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 1 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 2 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 3 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 4 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 5 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 6 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 7 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 8 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 9 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 10 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 11 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 12 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 13 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 14 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 15 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 16 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 17 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 18 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 19 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 20 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 21 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 22 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 23 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 24 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 25 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 26 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 27 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 28 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 29 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 30 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 31 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 32 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 33 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 34 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 35 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 36 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 37 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 38 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 39 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 40 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 41 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 42 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 43 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 44 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 45 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 46 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 47 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 48 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 49 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 50 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 scfcv3, nstep= 40 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 2.57E-03 1.62E-02 1.62E-02 1.50E-02 1.56E-02 2.45E-02 3.83E-04 3.52E-04 7.96E-03 2.91E-03 6.63E-03 6.07E-03 4.39E-03 3.48E-04 3.46E-01 3.46E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 5.13E-03 9.16E-03 9.16E-03 1.97E-02 1.97E-02 8.30E-03 4.72E-03 3.67E-03 3.67E-03 7.49E-03 1.84E-03 1.84E-03 1.26E-02 6.21E-03 6.21E-03 5.12E-02 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 7.27E-03 8.04E-03 8.04E-03 2.14E-02 2.14E-02 1.04E-02 1.34E-03 2.17E-03 2.17E-03 4.64E-03 5.70E-03 5.70E-03 7.19E-02 3.97E-01 5.94E-01 5.94E-01 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 5.13E-03 9.16E-03 9.16E-03 1.97E-02 1.97E-02 8.30E-03 4.72E-03 3.67E-03 3.67E-03 7.49E-03 1.84E-03 1.84E-03 1.26E-02 6.21E-03 6.21E-03 5.12E-02 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.01E-03 2.04E-02 1.61E-02 1.10E-02 2.45E-02 5.85E-03 3.60E-03 4.18E-04 9.30E-04 3.80E-03 6.15E-03 2.39E-03 3.10E-03 2.86E-02 8.84E-02 1.45E-02 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 8.78E-03 1.32E-02 2.02E-02 1.75E-02 1.67E-02 5.96E-03 4.19E-03 3.50E-03 6.52E-04 5.10E-03 4.61E-03 4.46E-03 9.88E-03 1.17E-02 1.07E-01 1.34E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 7.69E-03 1.86E-02 2.58E-02 1.69E-02 2.18E-02 7.89E-03 2.56E-03 2.78E-03 2.27E-03 3.69E-03 1.20E-03 6.14E-03 1.53E-02 1.90E-01 5.22E-01 1.18E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 7.48E-03 1.34E-02 1.25E-02 1.84E-02 1.78E-02 7.41E-03 3.37E-03 2.62E-03 3.39E-04 1.38E-03 6.55E-03 1.52E-03 5.05E-03 4.88E-03 1.78E-01 6.87E-01 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 2.21E-02 1.48E-02 1.85E-02 1.74E-02 2.40E-02 6.38E-03 1.28E-03 4.46E-03 7.20E-04 3.53E-03 1.22E-03 4.77E-03 1.20E-02 9.66E-02 2.35E-01 7.87E-01 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 1.14E-02 2.48E-02 1.50E-02 1.01E-02 2.51E-02 5.79E-03 1.17E-03 1.70E-03 5.61E-04 4.29E-03 3.93E-03 6.87E-02 2.90E-01 3.91E-01 1.15E-01 1.71E-01 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.01E-03 2.04E-02 1.61E-02 1.10E-02 2.45E-02 5.85E-03 3.60E-03 4.18E-04 9.30E-04 3.80E-03 6.15E-03 2.39E-03 3.10E-03 2.86E-02 8.84E-02 1.45E-02 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 7.48E-03 1.34E-02 1.25E-02 1.84E-02 1.78E-02 7.41E-03 3.37E-03 2.62E-03 3.39E-04 1.38E-03 6.55E-03 1.52E-03 5.05E-03 4.88E-03 1.78E-01 6.87E-01 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 7.69E-03 1.86E-02 2.58E-02 1.69E-02 2.18E-02 7.89E-03 2.56E-03 2.78E-03 2.27E-03 3.69E-03 1.20E-03 6.14E-03 1.53E-02 1.90E-01 5.22E-01 1.18E-01 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 8.78E-03 1.32E-02 2.02E-02 1.75E-02 1.67E-02 5.96E-03 4.19E-03 3.50E-03 6.52E-04 5.10E-03 4.61E-03 4.46E-03 9.88E-03 1.17E-02 1.07E-01 1.34E-01 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.01E-03 1.71E-02 1.94E-02 1.07E-02 2.49E-02 5.85E-03 3.60E-03 3.86E-04 9.56E-04 3.80E-03 5.94E-03 2.46E-03 3.10E-03 4.64E-02 8.31E-02 1.45E-02 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 8.78E-03 1.67E-02 1.67E-02 1.75E-02 1.67E-02 5.96E-03 4.19E-03 4.69E-04 4.69E-04 5.10E-03 4.61E-03 7.14E-03 7.14E-03 1.17E-02 1.07E-01 1.34E-01 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 7.69E-03 1.86E-02 2.58E-02 1.69E-02 2.18E-02 7.89E-03 2.56E-03 2.78E-03 2.27E-03 3.69E-03 1.20E-03 6.14E-03 1.53E-02 1.90E-01 5.22E-01 1.18E-01 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 7.48E-03 1.34E-02 1.25E-02 1.84E-02 1.78E-02 7.41E-03 3.37E-03 2.62E-03 3.39E-04 1.38E-03 6.55E-03 1.52E-03 5.05E-03 4.88E-03 1.78E-01 6.87E-01 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 8.78E-03 1.32E-02 2.02E-02 1.75E-02 1.67E-02 5.96E-03 4.19E-03 3.50E-03 6.52E-04 5.10E-03 4.61E-03 4.46E-03 9.88E-03 1.17E-02 1.07E-01 1.34E-01 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.01E-03 1.61E-02 2.04E-02 1.10E-02 2.45E-02 5.85E-03 3.60E-03 4.17E-04 9.30E-04 3.80E-03 6.15E-03 2.39E-03 3.10E-03 2.86E-02 8.84E-02 1.45E-02 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 7.48E-03 1.34E-02 1.25E-02 1.84E-02 1.78E-02 7.41E-03 3.37E-03 2.62E-03 3.39E-04 1.38E-03 6.55E-03 1.52E-03 5.05E-03 4.88E-03 1.78E-01 6.87E-01 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 7.69E-03 1.86E-02 2.58E-02 1.69E-02 2.18E-02 7.89E-03 2.56E-03 2.78E-03 2.27E-03 3.69E-03 1.20E-03 6.14E-03 1.53E-02 1.90E-01 5.22E-01 1.18E-01 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 4.45E-03 2.16E-02 2.09E-02 1.71E-02 9.66E-03 5.98E-03 3.08E-03 2.40E-03 4.92E-03 4.66E-03 5.27E-03 8.76E-03 4.52E-03 2.44E-02 6.58E-02 3.99E-01 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 8.47E-03 1.42E-02 1.84E-02 1.97E-02 1.74E-02 6.89E-03 1.14E-03 2.63E-03 2.22E-04 5.08E-03 3.51E-03 1.49E-03 1.66E-03 5.61E-02 5.57E-01 1.54E+00 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 4.45E-03 2.16E-02 2.09E-02 1.71E-02 9.66E-03 5.98E-03 3.08E-03 2.40E-03 4.92E-03 4.66E-03 5.27E-03 8.76E-03 4.52E-03 2.44E-02 6.58E-02 3.99E-01 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 8.47E-03 1.42E-02 1.84E-02 1.97E-02 1.74E-02 6.89E-03 1.14E-03 2.63E-03 2.22E-04 5.08E-03 3.51E-03 1.49E-03 1.66E-03 5.61E-02 5.57E-01 1.54E+00 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 2.21E-02 1.52E-02 1.81E-02 2.00E-02 2.14E-02 6.38E-03 1.28E-03 4.53E-03 6.94E-04 3.53E-03 2.25E-03 3.84E-03 1.20E-02 9.66E-02 1.36E-01 8.18E-01 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 1.14E-02 2.48E-02 1.50E-02 1.76E-02 1.75E-02 5.79E-03 1.17E-03 3.62E-04 3.64E-04 4.29E-03 3.93E-03 8.38E-02 2.38E-01 3.91E-01 1.15E-01 1.71E-01 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 4.45E-03 2.16E-02 2.09E-02 1.71E-02 9.66E-03 5.98E-03 3.08E-03 2.40E-03 4.92E-03 4.66E-03 5.27E-03 8.76E-03 4.52E-03 2.44E-02 6.58E-02 3.99E-01 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 8.47E-03 1.42E-02 1.84E-02 1.97E-02 1.74E-02 6.89E-03 1.14E-03 2.63E-03 2.22E-04 5.08E-03 3.51E-03 1.49E-03 1.66E-03 5.61E-02 5.57E-01 1.54E+00 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 8.64E-03 2.47E-02 1.88E-02 1.01E-02 2.51E-02 5.58E-03 1.42E-03 1.65E-03 5.63E-04 4.38E-03 3.93E-03 2.42E-01 1.05E-01 1.76E-01 1.53E+00 2.06E+00 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 2.21E-02 1.48E-02 1.85E-02 2.40E-02 1.74E-02 6.38E-03 1.28E-03 4.46E-03 7.20E-04 3.53E-03 4.77E-03 1.22E-03 1.20E-02 9.66E-02 2.35E-01 7.87E-01 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 8.47E-03 1.42E-02 1.84E-02 1.97E-02 1.74E-02 6.89E-03 1.14E-03 2.63E-03 2.22E-04 5.08E-03 3.51E-03 1.49E-03 1.66E-03 5.61E-02 5.57E-01 1.54E+00 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 4.45E-03 2.16E-02 2.09E-02 1.71E-02 9.66E-03 5.98E-03 3.08E-03 2.40E-03 4.92E-03 4.66E-03 5.27E-03 8.76E-03 4.52E-03 2.44E-02 6.58E-02 3.99E-01 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.01E-03 1.71E-02 1.94E-02 1.07E-02 2.49E-02 5.85E-03 3.60E-03 3.86E-04 9.56E-04 3.80E-03 5.94E-03 2.46E-03 3.10E-03 4.64E-02 8.31E-02 1.45E-02 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 7.48E-03 1.34E-02 1.25E-02 1.84E-02 1.78E-02 7.41E-03 3.37E-03 2.62E-03 3.39E-04 1.38E-03 6.55E-03 1.52E-03 5.05E-03 4.88E-03 1.78E-01 6.87E-01 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. -ETOT 1 -42.364916284451 -4.236E+01 2.061E+00 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.09E-07 3.48E-05 3.48E-05 6.04E-05 6.63E-05 1.46E-04 9.81E-08 5.25E-08 2.65E-06 5.84E-07 2.51E-06 1.77E-06 1.06E-06 1.66E-07 1.45E-04 1.45E-04 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.53E-06 3.24E-05 3.24E-05 1.91E-05 1.91E-05 2.50E-06 1.38E-06 6.14E-07 6.14E-07 3.13E-06 4.35E-07 4.35E-07 2.87E-06 6.86E-06 6.86E-06 2.07E-05 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.90E-06 7.44E-06 7.44E-06 7.15E-05 7.15E-05 1.48E-06 3.05E-07 2.76E-07 2.76E-07 1.63E-06 1.42E-06 1.42E-06 7.24E-06 2.18E-04 4.59E-04 4.59E-04 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.53E-06 3.24E-05 3.24E-05 1.91E-05 1.91E-05 2.50E-06 1.38E-06 6.14E-07 6.14E-07 3.13E-06 4.35E-07 4.35E-07 2.87E-06 6.86E-06 6.86E-06 2.07E-05 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.59E-06 2.94E-05 4.82E-05 4.18E-05 9.91E-05 2.14E-06 8.15E-07 1.92E-07 3.56E-07 1.24E-06 2.36E-06 6.98E-07 1.41E-06 1.13E-04 1.29E-04 1.46E-05 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 1.10E-05 3.42E-05 5.25E-05 3.79E-05 4.09E-05 7.03E-07 8.55E-07 6.45E-07 3.63E-07 1.90E-06 1.40E-06 2.42E-06 2.99E-06 2.59E-06 3.97E-04 3.63E-04 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 1.64E-05 5.08E-05 1.48E-04 3.74E-05 6.94E-05 6.05E-07 7.13E-07 1.25E-06 3.44E-07 9.81E-07 6.96E-07 2.65E-06 5.17E-06 5.15E-04 1.37E-03 2.98E-02 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.16E-06 4.42E-05 1.75E-05 2.94E-05 5.93E-05 3.14E-06 1.06E-06 1.02E-06 8.67E-08 7.71E-07 2.34E-06 6.38E-07 2.93E-06 2.46E-06 2.48E-03 1.69E-01 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 1.13E-05 2.30E-05 3.20E-05 7.83E-05 1.22E-04 4.57E-06 1.98E-07 1.20E-06 4.67E-07 9.35E-07 7.07E-07 1.61E-06 1.00E-05 9.43E-04 2.86E-04 2.38E-03 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.95E-05 8.73E-05 2.87E-05 1.50E-05 6.34E-05 1.75E-06 1.86E-07 1.40E-07 3.22E-07 1.13E-06 7.47E-07 7.62E-04 2.40E-03 5.22E-03 2.80E-02 6.83E-02 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.59E-06 2.94E-05 4.82E-05 4.18E-05 9.91E-05 2.14E-06 8.15E-07 1.92E-07 3.56E-07 1.24E-06 2.36E-06 6.98E-07 1.41E-06 1.13E-04 1.29E-04 1.46E-05 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.16E-06 4.42E-05 1.75E-05 2.94E-05 5.93E-05 3.14E-06 1.06E-06 1.02E-06 8.67E-08 7.71E-07 2.34E-06 6.38E-07 2.93E-06 2.46E-06 2.48E-03 1.69E-01 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 1.64E-05 5.08E-05 1.48E-04 3.74E-05 6.94E-05 6.05E-07 7.13E-07 1.25E-06 3.44E-07 9.81E-07 6.96E-07 2.65E-06 5.17E-06 5.15E-04 1.37E-03 2.98E-02 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 1.10E-05 3.42E-05 5.25E-05 3.79E-05 4.09E-05 7.03E-07 8.55E-07 6.45E-07 3.63E-07 1.90E-06 1.40E-06 2.42E-06 2.99E-06 2.59E-06 3.97E-04 3.63E-04 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.59E-06 4.46E-05 3.45E-05 4.05E-05 1.00E-04 2.14E-06 8.15E-07 1.61E-07 3.66E-07 1.24E-06 2.14E-06 7.03E-07 1.41E-06 1.56E-04 1.38E-04 1.46E-05 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 1.10E-05 4.31E-05 4.31E-05 3.79E-05 4.09E-05 7.03E-07 8.55E-07 2.24E-07 2.24E-07 1.90E-06 1.40E-06 2.50E-06 2.50E-06 2.59E-06 3.97E-04 3.63E-04 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 1.64E-05 5.08E-05 1.48E-04 3.74E-05 6.94E-05 6.05E-07 7.13E-07 1.25E-06 3.44E-07 9.81E-07 6.96E-07 2.65E-06 5.17E-06 5.15E-04 1.37E-03 2.98E-02 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.16E-06 4.42E-05 1.75E-05 2.94E-05 5.93E-05 3.14E-06 1.06E-06 1.02E-06 8.67E-08 7.71E-07 2.34E-06 6.38E-07 2.93E-06 2.46E-06 2.48E-03 1.69E-01 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 1.10E-05 3.42E-05 5.25E-05 3.79E-05 4.09E-05 7.03E-07 8.55E-07 6.45E-07 3.63E-07 1.90E-06 1.40E-06 2.42E-06 2.99E-06 2.59E-06 3.97E-04 3.63E-04 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 1.59E-06 4.82E-05 2.94E-05 4.18E-05 9.91E-05 2.14E-06 8.15E-07 1.92E-07 3.56E-07 1.24E-06 2.36E-06 6.98E-07 1.41E-06 1.13E-04 1.29E-04 1.46E-05 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.16E-06 4.42E-05 1.75E-05 2.94E-05 5.93E-05 3.14E-06 1.06E-06 1.02E-06 8.67E-08 7.71E-07 2.34E-06 6.38E-07 2.93E-06 2.46E-06 2.48E-03 1.69E-01 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 1.64E-05 5.08E-05 1.48E-04 3.74E-05 6.94E-05 6.05E-07 7.13E-07 1.25E-06 3.44E-07 9.81E-07 6.96E-07 2.65E-06 5.17E-06 5.15E-04 1.37E-03 2.98E-02 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 4.08E-06 4.16E-05 6.59E-05 4.97E-05 1.52E-05 1.73E-06 6.18E-07 7.23E-07 1.89E-06 1.62E-06 1.88E-06 7.17E-06 2.19E-06 3.93E-05 3.86E-04 1.34E-01 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 1.21E-05 2.95E-05 4.66E-05 5.06E-05 3.07E-05 6.55E-07 8.47E-08 4.27E-07 8.93E-08 2.91E-06 1.55E-06 1.83E-06 2.09E-06 2.10E-04 2.79E-03 1.40E-01 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 4.08E-06 4.16E-05 6.59E-05 4.97E-05 1.52E-05 1.73E-06 6.18E-07 7.23E-07 1.89E-06 1.62E-06 1.88E-06 7.17E-06 2.19E-06 3.93E-05 3.86E-04 1.34E-01 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 1.21E-05 2.95E-05 4.66E-05 5.06E-05 3.07E-05 6.55E-07 8.47E-08 4.27E-07 8.93E-08 2.91E-06 1.55E-06 1.83E-06 2.09E-06 2.10E-04 2.79E-03 1.40E-01 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 1.13E-05 2.43E-05 3.11E-05 9.70E-05 1.06E-04 4.57E-06 1.98E-07 1.38E-06 4.41E-07 9.35E-07 1.08E-06 1.44E-06 1.00E-05 9.43E-04 2.06E-04 2.54E-03 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.95E-05 8.73E-05 2.87E-05 4.33E-05 4.31E-05 1.75E-06 1.86E-07 2.44E-07 2.13E-07 1.13E-06 7.47E-07 1.54E-03 2.05E-03 5.22E-03 2.80E-02 6.83E-02 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 4.08E-06 4.16E-05 6.59E-05 4.97E-05 1.52E-05 1.73E-06 6.18E-07 7.23E-07 1.89E-06 1.62E-06 1.88E-06 7.17E-06 2.19E-06 3.93E-05 3.86E-04 1.34E-01 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 1.21E-05 2.95E-05 4.66E-05 5.06E-05 3.07E-05 6.55E-07 8.47E-08 4.27E-07 8.93E-08 2.91E-06 1.55E-06 1.83E-06 2.09E-06 2.10E-04 2.79E-03 1.40E-01 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 1.12E-05 8.66E-05 7.59E-05 1.52E-05 6.33E-05 7.57E-07 1.56E-07 2.96E-07 2.99E-07 1.17E-06 4.31E-07 3.95E-04 8.53E-04 1.75E-03 1.58E-02 5.82E-02 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 1.13E-05 2.30E-05 3.20E-05 1.22E-04 7.83E-05 4.57E-06 1.98E-07 1.20E-06 4.67E-07 9.35E-07 1.61E-06 7.07E-07 1.00E-05 9.43E-04 2.86E-04 2.38E-03 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 1.21E-05 2.95E-05 4.66E-05 5.06E-05 3.07E-05 6.55E-07 8.47E-08 4.27E-07 8.93E-08 2.91E-06 1.55E-06 1.83E-06 2.09E-06 2.10E-04 2.79E-03 1.40E-01 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 4.08E-06 4.16E-05 6.59E-05 4.97E-05 1.52E-05 1.73E-06 6.18E-07 7.23E-07 1.89E-06 1.62E-06 1.88E-06 7.17E-06 2.19E-06 3.93E-05 3.86E-04 1.34E-01 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.59E-06 4.46E-05 3.45E-05 4.05E-05 1.00E-04 2.14E-06 8.15E-07 1.61E-07 3.66E-07 1.24E-06 2.14E-06 7.03E-07 1.41E-06 1.56E-04 1.38E-04 1.46E-05 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.16E-06 4.42E-05 1.75E-05 2.94E-05 5.93E-05 3.14E-06 1.06E-06 1.02E-06 8.67E-08 7.71E-07 2.34E-06 6.38E-07 2.93E-06 2.46E-06 2.48E-03 1.69E-01 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 2 -42.384607491185 -1.969E-02 1.688E-01 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 8.97E-12 1.62E-07 1.62E-07 4.34E-08 4.99E-08 1.45E-07 8.39E-12 5.98E-11 2.43E-10 2.35E-10 2.06E-09 9.24E-11 4.34E-10 2.46E-10 1.67E-06 1.67E-06 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.16E-09 4.69E-08 4.69E-08 3.51E-08 3.51E-08 7.17E-10 5.89E-10 6.94E-11 6.94E-11 1.58E-10 1.66E-10 1.66E-10 1.38E-09 7.58E-09 7.58E-09 3.42E-08 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 8.53E-10 1.66E-08 1.66E-08 1.99E-07 1.99E-07 1.82E-10 1.05E-10 1.53E-11 1.53E-11 3.05E-10 6.45E-10 6.45E-10 3.03E-08 3.30E-06 2.18E-05 2.18E-05 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.16E-09 4.69E-08 4.69E-08 3.51E-08 3.51E-08 7.17E-10 5.89E-10 6.94E-11 6.94E-11 1.58E-10 1.66E-10 1.66E-10 1.38E-09 7.58E-09 7.58E-09 3.42E-08 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.66E-09 4.67E-08 1.28E-07 1.13E-07 2.59E-07 3.77E-10 1.57E-10 2.52E-11 4.33E-11 1.39E-10 4.57E-10 3.18E-10 4.83E-10 3.55E-07 9.56E-07 5.55E-08 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 1.24E-08 7.91E-08 9.52E-08 7.92E-08 9.15E-08 1.15E-10 7.10E-11 1.16E-10 6.06E-11 1.43E-10 2.83E-10 1.40E-09 3.15E-09 3.35E-09 3.19E-06 4.28E-06 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 1.87E-08 1.37E-07 1.32E-07 9.81E-08 1.36E-07 6.90E-11 9.00E-11 1.34E-10 2.59E-11 1.33E-10 1.73E-10 2.61E-09 8.15E-09 1.02E-05 4.69E-05 1.42E-03 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.30E-09 9.10E-08 2.61E-08 4.63E-08 8.63E-08 7.30E-10 1.41E-10 1.01E-10 1.44E-11 2.59E-10 2.62E-09 1.05E-10 3.03E-09 1.52E-09 1.69E-05 3.71E-02 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.73E-09 5.31E-08 1.21E-07 1.50E-07 3.40E-07 6.42E-10 1.84E-11 2.42E-10 5.93E-11 1.11E-10 2.69E-10 1.88E-09 3.90E-08 8.72E-06 5.86E-05 5.42E-04 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.61E-08 1.44E-07 1.25E-07 5.21E-08 2.02E-07 1.17E-10 1.79E-11 6.98E-11 8.85E-11 1.10E-10 4.31E-10 6.85E-06 5.52E-05 1.34E-04 3.00E-03 2.56E-03 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.66E-09 4.66E-08 1.28E-07 1.13E-07 2.59E-07 3.77E-10 1.57E-10 2.52E-11 4.33E-11 1.39E-10 4.57E-10 3.18E-10 4.83E-10 3.55E-07 9.56E-07 5.55E-08 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.30E-09 9.10E-08 2.61E-08 4.63E-08 8.63E-08 7.30E-10 1.41E-10 1.01E-10 1.44E-11 2.59E-10 2.62E-09 1.05E-10 3.03E-09 1.52E-09 1.69E-05 3.71E-02 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 1.87E-08 1.37E-07 1.32E-07 9.81E-08 1.36E-07 6.90E-11 9.00E-11 1.34E-10 2.59E-11 1.33E-10 1.73E-10 2.61E-09 8.15E-09 1.02E-05 4.69E-05 1.42E-03 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 1.24E-08 7.91E-08 9.52E-08 7.92E-08 9.15E-08 1.15E-10 7.10E-11 1.16E-10 6.06E-11 1.43E-10 2.83E-10 1.40E-09 3.15E-09 3.35E-09 3.19E-06 4.28E-06 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.66E-09 1.14E-07 7.26E-08 9.99E-08 2.61E-07 3.77E-10 1.57E-10 2.64E-11 4.44E-11 1.39E-10 4.21E-10 3.28E-10 4.83E-10 1.05E-06 1.09E-06 5.55E-08 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 1.24E-08 8.61E-08 8.61E-08 7.92E-08 9.15E-08 1.15E-10 7.10E-11 3.11E-11 3.11E-11 1.43E-10 2.83E-10 2.36E-09 2.36E-09 3.35E-09 3.19E-06 4.28E-06 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 1.87E-08 1.37E-07 1.32E-07 9.81E-08 1.36E-07 6.90E-11 9.00E-11 1.34E-10 2.59E-11 1.33E-10 1.73E-10 2.61E-09 8.15E-09 1.02E-05 4.69E-05 1.42E-03 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.30E-09 9.10E-08 2.61E-08 4.63E-08 8.63E-08 7.30E-10 1.41E-10 1.01E-10 1.44E-11 2.59E-10 2.62E-09 1.05E-10 3.03E-09 1.52E-09 1.69E-05 3.71E-02 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 1.24E-08 7.91E-08 9.52E-08 7.92E-08 9.15E-08 1.15E-10 7.10E-11 1.16E-10 6.06E-11 1.43E-10 2.83E-10 1.40E-09 3.15E-09 3.35E-09 3.19E-06 4.28E-06 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 1.66E-09 1.28E-07 4.66E-08 1.13E-07 2.59E-07 3.77E-10 1.57E-10 2.52E-11 4.33E-11 1.39E-10 4.57E-10 3.18E-10 4.83E-10 3.55E-07 9.56E-07 5.55E-08 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.30E-09 9.10E-08 2.61E-08 4.63E-08 8.63E-08 7.30E-10 1.41E-10 1.01E-10 1.44E-11 2.59E-10 2.62E-09 1.05E-10 3.03E-09 1.52E-09 1.69E-05 3.71E-02 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 1.87E-08 1.37E-07 1.32E-07 9.81E-08 1.36E-07 6.90E-11 9.00E-11 1.34E-10 2.59E-11 1.33E-10 1.73E-10 2.61E-09 8.15E-09 1.02E-05 4.69E-05 1.42E-03 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 3.40E-09 7.02E-08 1.20E-07 1.32E-07 5.70E-08 3.71E-10 1.60E-10 4.63E-11 2.25E-10 2.62E-10 1.73E-09 3.54E-09 1.85E-09 1.88E-07 1.37E-05 3.38E-02 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 1.18E-08 9.89E-08 5.74E-08 1.51E-07 5.04E-08 9.39E-11 6.15E-12 1.02E-10 2.27E-11 7.23E-10 2.04E-09 5.39E-10 6.03E-10 3.88E-06 3.43E-04 8.62E-02 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 3.40E-09 7.02E-08 1.20E-07 1.32E-07 5.70E-08 3.71E-10 1.60E-10 4.63E-11 2.25E-10 2.62E-10 1.73E-09 3.54E-09 1.85E-09 1.88E-07 1.37E-05 3.38E-02 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 1.18E-08 9.89E-08 5.74E-08 1.51E-07 5.04E-08 9.39E-11 6.15E-12 1.02E-10 2.27E-11 7.23E-10 2.04E-09 5.39E-10 6.03E-10 3.88E-06 3.43E-04 8.62E-02 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.73E-09 6.46E-08 1.16E-07 2.39E-07 2.76E-07 6.42E-10 1.84E-11 2.48E-10 5.45E-11 1.11E-10 7.08E-10 1.44E-09 3.90E-08 8.72E-06 1.50E-05 5.67E-04 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.61E-08 1.44E-07 1.25E-07 1.46E-07 1.45E-07 1.17E-10 1.79E-11 5.15E-11 5.00E-11 1.10E-10 4.31E-10 1.81E-05 6.03E-05 1.34E-04 3.00E-03 2.56E-03 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 3.40E-09 7.02E-08 1.20E-07 1.32E-07 5.70E-08 3.71E-10 1.60E-10 4.63E-11 2.25E-10 2.62E-10 1.73E-09 3.54E-09 1.85E-09 1.88E-07 1.37E-05 3.38E-02 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 1.18E-08 9.89E-08 5.74E-08 1.51E-07 5.04E-08 9.39E-11 6.15E-12 1.02E-10 2.27E-11 7.23E-10 2.04E-09 5.39E-10 6.03E-10 3.88E-06 3.43E-04 8.62E-02 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 3.67E-08 1.42E-07 2.07E-07 5.41E-08 2.02E-07 9.24E-11 1.36E-11 1.42E-10 8.63E-11 1.26E-10 1.83E-10 1.78E-05 1.03E-05 1.43E-05 1.94E-02 9.92E-03 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.73E-09 5.30E-08 1.21E-07 3.40E-07 1.50E-07 6.42E-10 1.84E-11 2.42E-10 5.93E-11 1.11E-10 1.88E-09 2.69E-10 3.90E-08 8.72E-06 5.86E-05 5.42E-04 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 1.18E-08 9.89E-08 5.74E-08 1.51E-07 5.04E-08 9.39E-11 6.15E-12 1.02E-10 2.27E-11 7.23E-10 2.04E-09 5.39E-10 6.03E-10 3.88E-06 3.43E-04 8.62E-02 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 3.40E-09 7.02E-08 1.20E-07 1.32E-07 5.70E-08 3.71E-10 1.60E-10 4.63E-11 2.25E-10 2.62E-10 1.73E-09 3.54E-09 1.85E-09 1.88E-07 1.37E-05 3.38E-02 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.66E-09 1.14E-07 7.26E-08 9.99E-08 2.61E-07 3.77E-10 1.57E-10 2.64E-11 4.44E-11 1.39E-10 4.21E-10 3.28E-10 4.83E-10 1.05E-06 1.09E-06 5.55E-08 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.30E-09 9.10E-08 2.61E-08 4.63E-08 8.63E-08 7.30E-10 1.41E-10 1.01E-10 1.44E-11 2.59E-10 2.62E-09 1.05E-10 3.03E-09 1.52E-09 1.69E-05 3.71E-02 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 3 -42.384648040219 -4.055E-05 8.617E-02 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 5.34E-15 4.57E-10 4.57E-10 3.27E-10 3.65E-10 9.13E-10 4.14E-15 2.02E-14 7.63E-14 2.64E-14 5.04E-13 2.60E-14 1.72E-13 9.95E-14 1.70E-09 1.70E-09 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.29E-12 2.45E-10 2.45E-10 6.25E-11 6.25E-11 2.80E-14 2.02E-13 1.27E-14 1.27E-14 5.08E-14 8.52E-14 8.52E-14 8.31E-13 1.87E-11 1.87E-11 1.43E-11 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 7.71E-13 7.37E-11 7.37E-11 9.06E-10 9.06E-10 2.76E-14 1.90E-14 1.98E-15 1.98E-15 2.66E-13 2.66E-13 2.66E-13 1.01E-11 3.42E-09 1.53E-08 1.53E-08 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.29E-12 2.45E-10 2.45E-10 6.25E-11 6.25E-11 2.80E-14 2.02E-13 1.27E-14 1.27E-14 5.08E-14 8.52E-14 8.52E-14 8.31E-13 1.87E-11 1.87E-11 1.43E-11 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.35E-12 1.73E-10 4.79E-10 6.74E-10 1.11E-09 1.47E-14 6.65E-14 1.34E-14 2.77E-14 6.65E-14 2.90E-13 2.27E-13 4.83E-13 5.09E-09 4.90E-09 1.61E-10 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 1.73E-11 2.62E-10 2.95E-10 2.85E-10 2.75E-10 3.22E-14 2.62E-14 2.71E-14 3.98E-14 4.14E-14 1.12E-13 1.49E-12 2.50E-12 2.76E-12 2.01E-08 1.78E-08 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 4.83E-11 3.91E-10 6.89E-10 2.45E-10 5.44E-10 1.29E-14 2.44E-14 5.12E-14 4.75E-15 1.15E-13 2.46E-13 2.24E-12 5.09E-12 5.65E-08 1.48E-07 7.85E-04 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.43E-12 3.58E-10 6.19E-11 1.02E-10 3.63E-10 3.06E-14 4.97E-14 3.41E-14 3.61E-15 2.93E-13 2.31E-12 1.61E-13 4.56E-12 2.55E-12 5.15E-07 2.48E-02 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 4.75E-12 1.84E-10 2.43E-10 8.64E-10 1.69E-09 9.88E-14 2.74E-15 1.30E-13 5.45E-14 5.01E-14 3.04E-13 1.07E-12 7.30E-11 3.34E-07 1.42E-06 2.19E-05 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 1.51E-10 6.78E-10 2.50E-10 1.10E-10 5.83E-10 4.20E-14 6.19E-15 1.41E-14 6.43E-14 7.94E-14 2.33E-13 2.33E-07 9.08E-07 2.29E-06 8.35E-04 1.14E-03 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.35E-12 1.73E-10 4.79E-10 6.74E-10 1.11E-09 1.47E-14 6.65E-14 1.34E-14 2.77E-14 6.65E-14 2.90E-13 2.27E-13 4.83E-13 5.09E-09 4.90E-09 1.61E-10 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.43E-12 3.58E-10 6.19E-11 1.02E-10 3.63E-10 3.06E-14 4.97E-14 3.41E-14 3.61E-15 2.93E-13 2.31E-12 1.61E-13 4.56E-12 2.55E-12 5.15E-07 2.48E-02 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 4.83E-11 3.91E-10 6.89E-10 2.45E-10 5.44E-10 1.29E-14 2.44E-14 5.12E-14 4.75E-15 1.15E-13 2.46E-13 2.24E-12 5.09E-12 5.65E-08 1.48E-07 7.85E-04 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 1.73E-11 2.62E-10 2.95E-10 2.85E-10 2.75E-10 3.22E-14 2.62E-14 2.71E-14 3.98E-14 4.14E-14 1.12E-13 1.49E-12 2.50E-12 2.76E-12 2.01E-08 1.78E-08 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.35E-12 4.24E-10 2.74E-10 6.37E-10 1.12E-09 1.47E-14 6.65E-14 1.31E-14 2.85E-14 6.65E-14 2.89E-13 2.30E-13 4.83E-13 1.05E-08 6.05E-09 1.61E-10 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 1.73E-11 2.72E-10 2.72E-10 2.85E-10 2.75E-10 3.22E-14 2.62E-14 2.00E-14 2.00E-14 4.14E-14 1.12E-13 2.08E-12 2.08E-12 2.76E-12 2.01E-08 1.78E-08 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 4.83E-11 3.91E-10 6.89E-10 2.45E-10 5.44E-10 1.29E-14 2.44E-14 5.12E-14 4.75E-15 1.15E-13 2.46E-13 2.24E-12 5.09E-12 5.65E-08 1.48E-07 7.85E-04 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.43E-12 3.58E-10 6.19E-11 1.02E-10 3.63E-10 3.06E-14 4.97E-14 3.41E-14 3.61E-15 2.93E-13 2.31E-12 1.61E-13 4.56E-12 2.55E-12 5.15E-07 2.48E-02 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 1.73E-11 2.62E-10 2.95E-10 2.85E-10 2.75E-10 3.22E-14 2.62E-14 2.71E-14 3.98E-14 4.14E-14 1.12E-13 1.49E-12 2.50E-12 2.76E-12 2.01E-08 1.78E-08 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 1.35E-12 4.79E-10 1.73E-10 6.74E-10 1.11E-09 1.47E-14 6.65E-14 1.34E-14 2.77E-14 6.65E-14 2.90E-13 2.27E-13 4.83E-13 5.09E-09 4.90E-09 1.61E-10 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.43E-12 3.58E-10 6.19E-11 1.02E-10 3.63E-10 3.06E-14 4.97E-14 3.41E-14 3.61E-15 2.93E-13 2.31E-12 1.61E-13 4.56E-12 2.55E-12 5.15E-07 2.48E-02 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 4.83E-11 3.91E-10 6.89E-10 2.45E-10 5.44E-10 1.29E-14 2.44E-14 5.12E-14 4.75E-15 1.15E-13 2.46E-13 2.24E-12 5.09E-12 5.65E-08 1.48E-07 7.85E-04 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 4.85E-12 2.63E-10 4.93E-10 4.85E-10 1.20E-10 1.35E-14 7.57E-14 1.33E-14 1.04E-13 1.45E-13 1.44E-12 5.71E-12 3.23E-12 9.52E-10 1.69E-07 2.29E-02 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 2.17E-11 2.32E-10 2.33E-10 5.20E-10 1.17E-10 1.44E-14 6.36E-16 3.56E-14 1.80E-14 4.36E-13 1.91E-12 1.27E-12 9.13E-13 1.80E-07 4.04E-06 8.50E-03 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 4.85E-12 2.63E-10 4.93E-10 4.85E-10 1.20E-10 1.35E-14 7.57E-14 1.33E-14 1.04E-13 1.45E-13 1.44E-12 5.71E-12 3.23E-12 9.52E-10 1.69E-07 2.29E-02 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 2.17E-11 2.32E-10 2.33E-10 5.20E-10 1.17E-10 1.44E-14 6.36E-16 3.56E-14 1.80E-14 4.36E-13 1.91E-12 1.27E-12 9.13E-13 1.80E-07 4.04E-06 8.50E-03 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 4.75E-12 2.01E-10 2.40E-10 1.27E-09 1.44E-09 9.88E-14 2.74E-15 1.46E-13 4.96E-14 5.01E-14 6.07E-13 9.16E-13 7.30E-11 3.34E-07 3.89E-07 2.37E-05 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 1.51E-10 6.78E-10 2.50E-10 3.90E-10 3.86E-10 4.20E-14 6.19E-15 4.65E-14 4.21E-14 7.94E-14 2.33E-13 5.02E-07 7.16E-07 2.29E-06 8.35E-04 1.14E-03 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 4.85E-12 2.63E-10 4.93E-10 4.85E-10 1.20E-10 1.35E-14 7.57E-14 1.33E-14 1.04E-13 1.45E-13 1.44E-12 5.71E-12 3.23E-12 9.52E-10 1.69E-07 2.29E-02 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 2.17E-11 2.32E-10 2.33E-10 5.20E-10 1.17E-10 1.44E-14 6.36E-16 3.56E-14 1.80E-14 4.36E-13 1.91E-12 1.27E-12 9.13E-13 1.80E-07 4.04E-06 8.50E-03 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 3.98E-11 6.58E-10 9.53E-10 1.16E-10 5.79E-10 1.54E-14 2.75E-15 4.89E-14 6.09E-14 9.89E-14 1.31E-13 9.90E-08 3.43E-07 5.01E-07 4.40E-04 5.07E-04 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 4.75E-12 1.84E-10 2.43E-10 1.69E-09 8.63E-10 9.88E-14 2.74E-15 1.30E-13 5.45E-14 5.01E-14 1.07E-12 3.04E-13 7.30E-11 3.34E-07 1.42E-06 2.19E-05 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 2.17E-11 2.32E-10 2.33E-10 5.20E-10 1.17E-10 1.44E-14 6.36E-16 3.56E-14 1.80E-14 4.36E-13 1.91E-12 1.27E-12 9.13E-13 1.80E-07 4.04E-06 8.50E-03 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 4.85E-12 2.63E-10 4.93E-10 4.85E-10 1.20E-10 1.35E-14 7.57E-14 1.33E-14 1.04E-13 1.45E-13 1.44E-12 5.71E-12 3.23E-12 9.52E-10 1.69E-07 2.29E-02 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.35E-12 4.24E-10 2.74E-10 6.37E-10 1.12E-09 1.47E-14 6.65E-14 1.31E-14 2.85E-14 6.65E-14 2.89E-13 2.30E-13 4.83E-13 1.05E-08 6.05E-09 1.61E-10 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.43E-12 3.58E-10 6.19E-11 1.02E-10 3.63E-10 3.06E-14 4.97E-14 3.41E-14 3.61E-15 2.93E-13 2.31E-12 1.61E-13 4.56E-12 2.55E-12 5.15E-07 2.48E-02 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 4 -42.384648187672 -1.475E-07 2.476E-02 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 6.43E-19 3.09E-12 3.09E-12 4.00E-13 4.85E-13 1.56E-12 5.73E-19 1.16E-18 1.45E-17 4.41E-18 9.83E-17 3.24E-18 1.15E-16 1.87E-16 2.97E-11 2.97E-11 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.13E-15 6.95E-13 6.95E-13 2.30E-13 2.30E-13 5.00E-18 8.34E-17 2.65E-18 2.65E-18 6.65E-18 4.61E-17 4.61E-17 6.22E-16 2.40E-14 2.40E-14 1.87E-13 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 7.24E-16 2.88E-13 2.88E-13 3.11E-12 3.11E-12 4.06E-18 2.97E-18 1.88E-19 1.88E-19 9.04E-17 2.41E-16 2.41E-16 5.49E-14 1.14E-10 1.71E-09 1.71E-09 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.13E-15 6.95E-13 6.95E-13 2.30E-13 2.30E-13 5.00E-18 8.34E-17 2.65E-18 2.65E-18 6.65E-18 4.61E-17 4.61E-17 6.22E-16 2.40E-14 2.40E-14 1.87E-13 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 2.25E-15 7.45E-13 2.48E-12 4.13E-12 5.46E-12 2.76E-18 2.37E-17 2.84E-18 4.29E-18 1.26E-17 1.02E-16 1.33E-16 2.71E-16 1.92E-11 5.77E-11 9.10E-13 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 3.68E-14 1.10E-12 9.70E-13 1.18E-12 1.25E-12 1.38E-17 7.85E-18 8.92E-18 9.21E-18 1.66E-17 5.74E-17 1.64E-15 4.13E-15 4.58E-15 2.03E-10 4.43E-10 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 1.00E-13 2.00E-12 1.23E-12 1.11E-12 1.83E-12 4.72E-18 6.32E-18 1.29E-17 6.99E-19 4.43E-17 1.04E-16 3.46E-15 1.21E-14 1.91E-09 6.96E-09 3.54E-05 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 1.93E-14 1.44E-12 1.55E-13 2.82E-13 9.28E-13 6.85E-18 1.16E-17 1.03E-17 7.44E-19 1.10E-16 3.31E-15 3.61E-17 6.82E-15 1.47E-15 6.01E-09 4.77E-03 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 4.65E-15 8.71E-13 1.72E-12 2.99E-12 8.25E-12 1.35E-17 4.39E-19 4.21E-17 9.23E-18 1.49E-17 1.83E-16 1.81E-15 3.49E-13 4.14E-09 2.77E-07 4.32E-06 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 3.62E-13 2.11E-12 2.05E-12 8.72E-13 2.92E-12 1.03E-17 8.21E-19 1.20E-17 2.35E-17 2.69E-17 2.38E-16 3.36E-09 2.61E-08 7.11E-08 9.21E-05 7.06E-05 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 2.25E-15 7.43E-13 2.48E-12 4.13E-12 5.46E-12 2.76E-18 2.37E-17 2.84E-18 4.29E-18 1.26E-17 1.02E-16 1.33E-16 2.71E-16 1.92E-11 5.77E-11 9.10E-13 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 1.93E-14 1.44E-12 1.55E-13 2.82E-13 9.28E-13 6.85E-18 1.16E-17 1.03E-17 7.44E-19 1.10E-16 3.31E-15 3.61E-17 6.82E-15 1.47E-15 6.01E-09 4.77E-03 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 1.00E-13 2.00E-12 1.23E-12 1.11E-12 1.83E-12 4.72E-18 6.32E-18 1.29E-17 6.99E-19 4.43E-17 1.04E-16 3.46E-15 1.21E-14 1.91E-09 6.96E-09 3.54E-05 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 3.68E-14 1.10E-12 9.70E-13 1.18E-12 1.25E-12 1.38E-17 7.85E-18 8.92E-18 9.21E-18 1.66E-17 5.74E-17 1.64E-15 4.13E-15 4.58E-15 2.03E-10 4.43E-10 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 2.25E-15 2.18E-12 1.30E-12 3.64E-12 5.48E-12 2.76E-18 2.37E-17 4.41E-18 4.38E-18 1.26E-17 1.05E-16 1.38E-16 2.71E-16 7.90E-11 6.53E-11 9.10E-13 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 3.68E-14 9.80E-13 9.80E-13 1.18E-12 1.25E-12 1.38E-17 7.85E-18 4.36E-18 4.37E-18 1.66E-17 5.74E-17 3.13E-15 3.13E-15 4.58E-15 2.03E-10 4.43E-10 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 1.00E-13 2.00E-12 1.23E-12 1.11E-12 1.83E-12 4.72E-18 6.32E-18 1.29E-17 6.99E-19 4.43E-17 1.04E-16 3.46E-15 1.21E-14 1.91E-09 6.96E-09 3.54E-05 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 1.93E-14 1.44E-12 1.55E-13 2.82E-13 9.28E-13 6.85E-18 1.16E-17 1.03E-17 7.44E-19 1.10E-16 3.31E-15 3.61E-17 6.82E-15 1.47E-15 6.01E-09 4.77E-03 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 3.68E-14 1.10E-12 9.70E-13 1.18E-12 1.25E-12 1.38E-17 7.85E-18 8.92E-18 9.21E-18 1.66E-17 5.74E-17 1.64E-15 4.13E-15 4.58E-15 2.03E-10 4.43E-10 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 2.25E-15 2.48E-12 7.42E-13 4.13E-12 5.46E-12 2.76E-18 2.37E-17 2.84E-18 4.29E-18 1.26E-17 1.02E-16 1.33E-16 2.71E-16 1.91E-11 5.77E-11 9.10E-13 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 1.93E-14 1.44E-12 1.55E-13 2.82E-13 9.28E-13 6.85E-18 1.16E-17 1.03E-17 7.44E-19 1.10E-16 3.31E-15 3.61E-17 6.82E-15 1.47E-15 6.01E-09 4.77E-03 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 1.00E-13 2.00E-12 1.23E-12 1.11E-12 1.83E-12 4.72E-18 6.32E-18 1.29E-17 6.99E-19 4.43E-17 1.04E-16 3.46E-15 1.21E-14 1.91E-09 6.96E-09 3.54E-05 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 7.45E-15 8.40E-13 1.68E-12 2.87E-12 7.61E-13 2.15E-18 3.09E-17 1.91E-18 2.24E-17 6.30E-17 1.93E-15 5.10E-15 4.04E-15 5.98E-12 6.83E-09 4.73E-03 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.65E-14 1.60E-12 7.45E-13 3.08E-12 3.00E-13 5.98E-18 9.70E-20 1.28E-17 7.02E-18 2.37E-16 3.45E-15 7.03E-16 5.16E-16 4.42E-09 6.29E-07 6.76E-03 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 7.45E-15 8.40E-13 1.68E-12 2.87E-12 7.61E-13 2.15E-18 3.09E-17 1.91E-18 2.24E-17 6.30E-17 1.93E-15 5.10E-15 4.04E-15 5.98E-12 6.83E-09 4.73E-03 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.65E-14 1.60E-12 7.45E-13 3.08E-12 3.00E-13 5.98E-18 9.70E-20 1.28E-17 7.02E-18 2.37E-16 3.45E-15 7.03E-16 5.16E-16 4.42E-09 6.29E-07 6.76E-03 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 4.65E-15 1.04E-12 1.67E-12 5.76E-12 6.78E-12 1.35E-17 4.39E-19 4.10E-17 8.28E-18 1.49E-17 6.11E-16 1.38E-15 3.49E-13 4.14E-09 6.38E-08 4.64E-06 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 3.62E-13 2.11E-12 2.05E-12 2.13E-12 2.09E-12 1.03E-17 8.21E-19 1.40E-17 1.36E-17 2.69E-17 2.38E-16 6.71E-09 2.57E-08 7.11E-08 9.21E-05 7.06E-05 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 7.45E-15 8.40E-13 1.68E-12 2.87E-12 7.61E-13 2.15E-18 3.09E-17 1.91E-18 2.24E-17 6.30E-17 1.93E-15 5.10E-15 4.04E-15 5.98E-12 6.83E-09 4.73E-03 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.65E-14 1.60E-12 7.45E-13 3.08E-12 3.00E-13 5.98E-18 9.70E-20 1.28E-17 7.02E-18 2.37E-16 3.45E-15 7.03E-16 5.16E-16 4.42E-09 6.29E-07 6.76E-03 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.29E-13 1.99E-12 4.16E-12 9.63E-13 2.90E-12 7.55E-18 3.67E-19 3.63E-17 2.26E-17 2.55E-17 7.50E-17 4.69E-09 5.62E-09 1.05E-08 4.63E-04 1.45E-04 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 4.65E-15 8.70E-13 1.72E-12 8.25E-12 2.99E-12 1.35E-17 4.39E-19 4.21E-17 9.23E-18 1.49E-17 1.81E-15 1.83E-16 3.49E-13 4.14E-09 2.77E-07 4.32E-06 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.65E-14 1.60E-12 7.45E-13 3.08E-12 3.00E-13 5.98E-18 9.70E-20 1.28E-17 7.02E-18 2.37E-16 3.45E-15 7.03E-16 5.16E-16 4.42E-09 6.29E-07 6.76E-03 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 7.45E-15 8.40E-13 1.68E-12 2.87E-12 7.61E-13 2.15E-18 3.09E-17 1.91E-18 2.24E-17 6.30E-17 1.93E-15 5.10E-15 4.04E-15 5.98E-12 6.83E-09 4.73E-03 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 2.25E-15 2.18E-12 1.30E-12 3.64E-12 5.48E-12 2.76E-18 2.37E-17 4.41E-18 4.38E-18 1.26E-17 1.05E-16 1.38E-16 2.71E-16 7.89E-11 6.53E-11 9.10E-13 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 1.93E-14 1.44E-12 1.55E-13 2.82E-13 9.28E-13 6.85E-18 1.16E-17 1.03E-17 7.44E-19 1.10E-16 3.31E-15 3.61E-17 6.82E-15 1.47E-15 6.01E-09 4.77E-03 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 5 -42.384648188311 -6.389E-10 6.764E-03 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.03E-14 1.03E-14 3.35E-15 3.89E-15 1.02E-14 3.94E-21 3.24E-21 7.82E-21 4.16E-21 4.22E-20 9.81E-22 5.64E-20 7.58E-20 3.89E-14 3.89E-14 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.75E-18 4.06E-15 4.06E-15 5.61E-16 5.61E-16 1.13E-21 1.66E-20 9.55E-21 9.55E-21 3.83E-21 3.00E-20 3.00E-20 4.72E-19 7.23E-17 7.23E-17 1.46E-16 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 6.88E-19 1.92E-15 1.92E-15 1.73E-14 1.73E-14 5.20E-21 2.39E-21 8.02E-21 8.02E-21 7.58E-20 1.09E-19 1.09E-19 2.09E-17 7.60E-14 1.34E-12 1.34E-12 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.75E-18 4.06E-15 4.06E-15 5.61E-16 5.61E-16 1.13E-21 1.66E-20 9.55E-21 9.55E-21 3.83E-21 3.00E-20 3.00E-20 4.72E-19 7.23E-17 7.23E-17 1.46E-16 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 2.28E-18 3.30E-15 1.08E-14 2.94E-14 2.86E-14 5.50E-21 1.28E-20 1.53E-21 2.77E-21 1.05E-20 9.48E-20 1.22E-19 3.23E-19 3.61E-13 3.65E-13 3.24E-15 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 6.06E-17 4.58E-15 3.69E-15 4.82E-15 4.27E-15 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 3.39E-20 1.76E-18 3.77E-18 5.02E-18 1.76E-12 2.02E-12 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.97E-16 6.82E-15 8.20E-15 3.46E-15 8.92E-15 8.33E-21 2.69E-21 6.55E-21 3.56E-21 4.26E-20 1.57E-19 3.58E-18 8.38E-18 1.28E-11 2.61E-11 2.21E-05 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 2.93E-17 7.16E-15 4.23E-16 6.91E-16 4.75E-15 1.45E-21 6.87E-21 4.76E-21 9.70E-21 1.57E-19 3.63E-18 5.93E-20 1.30E-17 3.53E-18 2.78E-10 3.44E-03 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 4.76E-18 3.76E-15 4.05E-15 2.11E-14 4.99E-14 4.38E-21 1.04E-21 2.93E-20 8.39E-21 9.84E-21 2.31E-19 1.16E-18 7.68E-16 1.89E-10 2.07E-08 2.42E-07 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 1.29E-15 1.11E-14 5.36E-15 2.20E-15 1.09E-14 4.55E-21 3.98E-21 3.53E-21 1.79E-20 2.31E-20 1.29E-19 1.11E-10 5.31E-10 2.12E-09 2.75E-05 3.28E-05 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 2.28E-18 3.29E-15 1.08E-14 2.94E-14 2.86E-14 5.50E-21 1.28E-20 1.53E-21 2.77E-21 1.05E-20 9.48E-20 1.22E-19 3.23E-19 3.61E-13 3.65E-13 3.24E-15 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 2.93E-17 7.16E-15 4.23E-16 6.91E-16 4.75E-15 1.45E-21 6.87E-21 4.76E-21 9.70E-21 1.57E-19 3.63E-18 5.93E-20 1.30E-17 3.53E-18 2.78E-10 3.44E-03 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.97E-16 6.82E-15 8.20E-15 3.46E-15 8.92E-15 8.33E-21 2.69E-21 6.55E-21 3.56E-21 4.26E-20 1.57E-19 3.58E-18 8.38E-18 1.28E-11 2.61E-11 2.21E-05 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 6.06E-17 4.58E-15 3.69E-15 4.82E-15 4.27E-15 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 3.39E-20 1.76E-18 3.77E-18 5.02E-18 1.76E-12 2.02E-12 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 2.28E-18 9.33E-15 5.69E-15 2.79E-14 2.87E-14 5.50E-21 1.28E-20 2.57E-21 2.85E-21 1.05E-20 9.07E-20 1.24E-19 3.23E-19 1.04E-12 4.53E-13 3.24E-15 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 6.06E-17 3.86E-15 3.86E-15 4.82E-15 4.27E-15 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 3.39E-20 3.08E-18 3.08E-18 5.02E-18 1.76E-12 2.02E-12 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.97E-16 6.82E-15 8.20E-15 3.46E-15 8.92E-15 8.33E-21 2.69E-21 6.55E-21 3.56E-21 4.26E-20 1.57E-19 3.58E-18 8.38E-18 1.28E-11 2.61E-11 2.21E-05 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 2.93E-17 7.16E-15 4.23E-16 6.91E-16 4.75E-15 1.45E-21 6.87E-21 4.76E-21 9.70E-21 1.57E-19 3.63E-18 5.93E-20 1.30E-17 3.53E-18 2.78E-10 3.44E-03 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 6.06E-17 4.58E-15 3.69E-15 4.82E-15 4.27E-15 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 3.39E-20 1.76E-18 3.77E-18 5.02E-18 1.76E-12 2.02E-12 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 2.28E-18 1.08E-14 3.29E-15 2.94E-14 2.86E-14 5.50E-21 1.28E-20 1.53E-21 2.77E-21 1.05E-20 9.48E-20 1.22E-19 3.23E-19 3.61E-13 3.65E-13 3.24E-15 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 2.93E-17 7.16E-15 4.23E-16 6.91E-16 4.75E-15 1.45E-21 6.87E-21 4.76E-21 9.70E-21 1.57E-19 3.63E-18 5.93E-20 1.30E-17 3.53E-18 2.78E-10 3.44E-03 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.97E-16 6.82E-15 8.20E-15 3.46E-15 8.92E-15 8.33E-21 2.69E-21 6.55E-21 3.56E-21 4.26E-20 1.57E-19 3.58E-18 8.38E-18 1.28E-11 2.61E-11 2.21E-05 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 1.48E-17 3.51E-15 8.45E-15 1.26E-14 1.98E-15 4.23E-21 1.79E-20 8.81E-22 1.36E-20 5.81E-20 1.86E-18 9.04E-18 7.84E-18 3.60E-14 1.16E-10 3.26E-03 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 9.76E-17 4.38E-15 4.00E-15 1.26E-14 8.34E-16 9.87E-21 1.06E-21 7.40E-21 5.42E-21 2.15E-19 3.60E-18 2.26E-18 8.83E-19 2.61E-10 8.28E-09 7.97E-04 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 1.48E-17 3.51E-15 8.45E-15 1.26E-14 1.98E-15 4.23E-21 1.79E-20 8.81E-22 1.36E-20 5.81E-20 1.86E-18 9.04E-18 7.84E-18 3.60E-14 1.16E-10 3.26E-03 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 9.76E-17 4.38E-15 4.00E-15 1.26E-14 8.34E-16 9.87E-21 1.06E-21 7.40E-21 5.42E-21 2.15E-19 3.60E-18 2.26E-18 8.83E-19 2.61E-10 8.28E-09 7.97E-04 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 4.76E-18 3.98E-15 4.07E-15 3.78E-14 4.33E-14 4.38E-21 1.04E-21 3.32E-20 7.41E-21 9.84E-21 5.32E-19 9.59E-19 7.68E-16 1.89E-10 5.55E-09 2.68E-07 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 1.29E-15 1.11E-14 5.36E-15 7.55E-15 7.33E-15 4.55E-21 3.98E-21 1.26E-20 1.17E-20 2.31E-20 1.29E-19 2.24E-10 3.78E-10 2.12E-09 2.75E-05 3.28E-05 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 1.48E-17 3.51E-15 8.45E-15 1.26E-14 1.98E-15 4.23E-21 1.79E-20 8.81E-22 1.36E-20 5.81E-20 1.86E-18 9.04E-18 7.84E-18 3.60E-14 1.16E-10 3.26E-03 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 9.76E-17 4.38E-15 4.00E-15 1.26E-14 8.34E-16 9.87E-21 1.06E-21 7.40E-21 5.42E-21 2.15E-19 3.60E-18 2.26E-18 8.83E-19 2.61E-10 8.28E-09 7.97E-04 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.85E-16 9.98E-15 2.64E-14 2.65E-15 1.07E-14 1.67E-21 2.20E-21 1.33E-20 1.70E-20 2.25E-20 7.12E-20 3.49E-11 1.99E-10 5.86E-10 1.32E-05 9.46E-06 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 4.76E-18 3.76E-15 4.05E-15 4.99E-14 2.11E-14 4.38E-21 1.04E-21 2.93E-20 8.40E-21 9.84E-21 1.16E-18 2.31E-19 7.68E-16 1.89E-10 2.07E-08 2.42E-07 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 9.76E-17 4.38E-15 4.00E-15 1.26E-14 8.34E-16 9.87E-21 1.06E-21 7.40E-21 5.42E-21 2.15E-19 3.60E-18 2.26E-18 8.83E-19 2.61E-10 8.28E-09 7.97E-04 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 1.48E-17 3.51E-15 8.45E-15 1.26E-14 1.98E-15 4.23E-21 1.79E-20 8.81E-22 1.36E-20 5.81E-20 1.86E-18 9.04E-18 7.84E-18 3.60E-14 1.16E-10 3.26E-03 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 2.28E-18 9.33E-15 5.69E-15 2.79E-14 2.87E-14 5.50E-21 1.28E-20 2.57E-21 2.85E-21 1.05E-20 9.07E-20 1.24E-19 3.23E-19 1.04E-12 4.53E-13 3.24E-15 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 2.93E-17 7.16E-15 4.23E-16 6.91E-16 4.75E-15 1.45E-21 6.87E-21 4.76E-21 9.70E-21 1.57E-19 3.63E-18 5.93E-20 1.30E-17 3.53E-18 2.78E-10 3.44E-03 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 6 -42.384648188314 -3.041E-12 3.440E-03 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 7.48E-17 7.48E-17 4.93E-18 6.46E-18 2.14E-17 3.94E-21 3.24E-21 7.82E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 1.05E-15 1.05E-15 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 1.27E-17 1.27E-17 2.37E-18 2.37E-18 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 9.77E-20 9.77E-20 2.40E-18 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 8.38E-18 8.38E-18 5.95E-17 5.95E-17 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 1.56E-19 7.43E-15 2.64E-13 2.64E-13 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 1.27E-17 1.27E-17 2.37E-18 2.37E-18 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 9.77E-20 9.77E-20 2.40E-18 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 1.70E-17 5.99E-17 1.99E-16 1.53E-16 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 1.50E-15 4.55E-15 2.11E-17 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 1.58E-19 2.08E-17 1.32E-17 2.19E-17 2.10E-17 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.23E-14 6.89E-14 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.74E-19 3.89E-17 1.90E-17 1.75E-17 3.30E-17 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 2.25E-20 4.80E-13 1.53E-12 1.04E-06 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 9.38E-20 3.50E-17 1.14E-18 2.14E-18 1.35E-17 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 1.97E-20 2.02E-21 3.37E-12 7.04E-04 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 1.94E-17 3.17E-17 8.36E-17 2.72E-16 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 3.96E-18 2.40E-12 3.09E-09 4.87E-08 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 3.28E-18 4.04E-17 5.64E-17 1.93E-17 5.99E-17 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 2.05E-12 1.55E-11 9.55E-11 3.24E-06 2.15E-06 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 1.70E-17 5.99E-17 1.99E-16 1.53E-16 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 1.50E-15 4.55E-15 2.11E-17 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 9.38E-20 3.50E-17 1.14E-18 2.14E-18 1.35E-17 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 1.97E-20 2.02E-21 3.37E-12 7.04E-04 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.74E-19 3.89E-17 1.90E-17 1.75E-17 3.30E-17 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 2.25E-20 4.80E-13 1.53E-12 1.04E-06 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 1.58E-19 2.08E-17 1.32E-17 2.19E-17 2.10E-17 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.23E-14 6.89E-14 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 5.18E-17 3.02E-17 1.78E-16 1.52E-16 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 8.75E-15 5.40E-15 2.11E-17 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 1.58E-19 1.50E-17 1.50E-17 2.19E-17 2.10E-17 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 2.23E-14 6.89E-14 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.74E-19 3.89E-17 1.90E-17 1.75E-17 3.30E-17 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 2.25E-20 4.80E-13 1.53E-12 1.04E-06 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 9.38E-20 3.50E-17 1.14E-18 2.14E-18 1.35E-17 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 1.97E-20 2.02E-21 3.37E-12 7.04E-04 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 1.58E-19 2.08E-17 1.32E-17 2.19E-17 2.10E-17 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.23E-14 6.89E-14 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.99E-17 1.70E-17 1.99E-16 1.53E-16 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 1.50E-15 4.55E-15 2.11E-17 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 9.38E-20 3.50E-17 1.14E-18 2.14E-18 1.35E-17 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 1.97E-20 2.02E-21 3.37E-12 7.04E-04 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 6.74E-19 3.89E-17 1.90E-17 1.75E-17 3.30E-17 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 2.25E-20 4.80E-13 1.53E-12 1.04E-06 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 2.90E-20 1.33E-17 3.20E-17 8.48E-17 1.49E-17 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 1.06E-20 2.38E-16 4.86E-12 7.16E-04 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 2.24E-19 3.31E-17 1.66E-17 8.26E-17 2.58E-18 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 7.23E-12 1.32E-09 6.52E-04 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 2.90E-20 1.33E-17 3.20E-17 8.48E-17 1.49E-17 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 1.06E-20 2.38E-16 4.86E-12 7.16E-04 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 2.24E-19 3.31E-17 1.66E-17 8.26E-17 2.58E-18 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 7.23E-12 1.32E-09 6.52E-04 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 2.27E-17 3.12E-17 1.94E-16 2.30E-16 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 3.96E-18 2.40E-12 8.14E-10 5.35E-08 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 3.28E-18 4.04E-17 5.64E-17 4.71E-17 4.49E-17 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 3.24E-12 1.44E-11 9.55E-11 3.24E-06 2.15E-06 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 2.90E-20 1.33E-17 3.20E-17 8.48E-17 1.49E-17 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 1.06E-20 2.38E-16 4.86E-12 7.16E-04 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 2.24E-19 3.31E-17 1.66E-17 8.26E-17 2.58E-18 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 7.23E-12 1.32E-09 6.52E-04 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 1.97E-18 3.34E-17 1.29E-16 2.56E-17 5.82E-17 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 1.98E-12 3.78E-12 1.41E-11 1.28E-05 2.84E-06 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 1.94E-17 3.17E-17 2.72E-16 8.36E-17 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 3.96E-18 2.40E-12 3.09E-09 4.87E-08 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 2.24E-19 3.31E-17 1.66E-17 8.26E-17 2.58E-18 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 7.23E-12 1.32E-09 6.52E-04 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 2.90E-20 1.33E-17 3.20E-17 8.48E-17 1.49E-17 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 1.06E-20 2.38E-16 4.86E-12 7.16E-04 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 5.18E-17 3.02E-17 1.78E-16 1.52E-16 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 8.75E-15 5.40E-15 2.11E-17 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 9.38E-20 3.50E-17 1.14E-18 2.14E-18 1.35E-17 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 1.97E-20 2.02E-21 3.37E-12 7.04E-04 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 7 -42.384648188314 -3.553E-14 7.164E-04 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 2.57E-19 2.57E-19 4.29E-20 5.30E-20 1.41E-19 3.94E-21 3.24E-21 7.82E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 1.22E-18 1.22E-18 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 7.54E-20 7.54E-20 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 5.77E-20 5.77E-20 3.45E-19 3.45E-19 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 5.59E-18 2.25E-16 2.25E-16 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 7.54E-20 7.54E-20 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.67E-20 2.66E-19 1.47E-18 8.11E-19 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.78E-17 2.87E-17 7.72E-20 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.83E-20 5.15E-20 9.23E-20 7.45E-20 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.11E-16 3.11E-16 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 1.37E-19 1.34E-19 5.87E-20 1.66E-19 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.46E-15 6.07E-15 6.79E-07 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 1.89E-19 3.15E-21 5.34E-21 7.07E-20 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.93E-13 5.62E-04 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 8.77E-20 7.88E-20 5.98E-19 1.67E-18 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 1.12E-13 2.54E-10 2.91E-09 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 1.30E-20 2.30E-19 1.56E-19 5.11E-20 2.38E-19 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 6.66E-14 3.61E-13 3.32E-12 9.95E-07 1.03E-06 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.65E-20 2.66E-19 1.47E-18 8.11E-19 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.78E-17 2.87E-17 7.72E-20 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 1.89E-19 3.15E-21 5.34E-21 7.07E-20 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.93E-13 5.62E-04 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 1.37E-19 1.34E-19 5.87E-20 1.66E-19 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.46E-15 6.07E-15 6.79E-07 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.83E-20 5.15E-20 9.23E-20 7.45E-20 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.11E-16 3.11E-16 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 2.27E-19 1.34E-19 1.42E-18 8.08E-19 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 1.18E-16 3.74E-17 7.72E-20 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 6.08E-20 6.08E-20 9.23E-20 7.45E-20 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 2.11E-16 3.11E-16 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 1.37E-19 1.34E-19 5.87E-20 1.66E-19 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.46E-15 6.07E-15 6.79E-07 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 1.89E-19 3.15E-21 5.34E-21 7.07E-20 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.93E-13 5.62E-04 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.83E-20 5.15E-20 9.23E-20 7.45E-20 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.11E-16 3.11E-16 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 2.66E-19 7.64E-20 1.47E-18 8.11E-19 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.77E-17 2.87E-17 7.72E-20 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 1.89E-19 3.15E-21 5.34E-21 7.07E-20 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.93E-13 5.62E-04 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 1.37E-19 1.34E-19 5.87E-20 1.66E-19 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.46E-15 6.07E-15 6.79E-07 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.92E-20 1.67E-19 3.87E-19 4.07E-20 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.56E-18 8.74E-14 5.10E-04 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 9.46E-20 9.29E-20 3.54E-19 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 4.55E-13 1.79E-11 8.40E-05 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.92E-20 1.67E-19 3.87E-19 4.07E-20 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.56E-18 8.74E-14 5.10E-04 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 9.46E-20 9.29E-20 3.54E-19 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 4.55E-13 1.79E-11 8.40E-05 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 9.06E-20 8.04E-20 1.29E-18 1.50E-18 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 1.12E-13 7.46E-11 3.28E-09 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 1.30E-20 2.30E-19 1.56E-19 1.81E-19 1.66E-19 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 1.21E-13 2.41E-13 3.32E-12 9.95E-07 1.03E-06 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.92E-20 1.67E-19 3.87E-19 4.07E-20 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.56E-18 8.74E-14 5.10E-04 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 9.46E-20 9.29E-20 3.54E-19 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 4.55E-13 1.79E-11 8.40E-05 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 1.73E-19 8.36E-19 8.04E-20 2.26E-19 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 1.51E-14 1.31E-13 7.88E-13 3.98E-07 2.43E-07 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 8.77E-20 7.88E-20 1.67E-18 5.98E-19 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 1.12E-13 2.54E-10 2.91E-09 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 9.46E-20 9.29E-20 3.54E-19 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 4.55E-13 1.79E-11 8.40E-05 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.92E-20 1.67E-19 3.87E-19 4.07E-20 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.56E-18 8.74E-14 5.10E-04 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 2.27E-19 1.34E-19 1.42E-18 8.08E-19 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 1.18E-16 3.74E-17 7.72E-20 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 1.89E-19 3.15E-21 5.34E-21 7.07E-20 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.93E-13 5.62E-04 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 8 -42.384648188314 3.553E-14 5.618E-04 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.82E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 3.94E-20 3.94E-20 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 5.68E-19 4.59E-17 4.59E-17 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.03E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 1.03E-20 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 1.21E-19 3.69E-19 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.84E-18 1.08E-17 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.31E-16 4.11E-16 3.35E-08 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.44E-15 1.18E-04 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 1.45E-15 3.81E-11 5.87E-10 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 1.30E-15 1.14E-14 1.55E-13 1.19E-07 6.88E-08 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 1.03E-20 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 1.21E-19 3.69E-19 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.44E-15 1.18E-04 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.31E-16 4.11E-16 3.35E-08 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.84E-18 1.08E-17 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 1.05E-18 4.67E-19 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 2.84E-18 1.08E-17 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.31E-16 4.11E-16 3.35E-08 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.44E-15 1.18E-04 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.84E-18 1.08E-17 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 1.03E-20 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 1.20E-19 3.69E-19 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.44E-15 1.18E-04 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.31E-16 4.11E-16 3.35E-08 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.03E-20 3.85E-15 1.17E-04 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.35E-14 2.80E-12 7.30E-05 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.03E-20 3.85E-15 1.17E-04 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.35E-14 2.80E-12 7.30E-05 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 1.45E-15 1.09E-11 6.56E-10 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 1.91E-15 9.10E-15 1.55E-13 1.19E-07 6.88E-08 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.03E-20 3.85E-15 1.17E-04 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.35E-14 2.80E-12 7.30E-05 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 8.77E-16 2.75E-15 2.01E-14 3.73E-07 6.00E-08 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 1.45E-15 3.81E-11 5.87E-10 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.35E-14 2.80E-12 7.30E-05 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.03E-20 3.85E-15 1.17E-04 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 1.05E-18 4.67E-19 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.44E-15 1.18E-04 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 9 -42.384648188314 -1.421E-14 1.178E-04 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.82E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 4.14E-20 4.14E-20 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.76E-20 4.90E-20 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.02E-18 1.57E-18 2.19E-08 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.48E-16 9.90E-05 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 6.70E-17 3.19E-12 3.53E-11 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 4.32E-17 2.67E-16 5.70E-15 3.70E-08 3.40E-08 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.48E-16 9.90E-05 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.02E-18 1.57E-18 2.19E-08 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.76E-20 4.90E-20 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 1.40E-20 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 2.76E-20 4.90E-20 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.02E-18 1.57E-18 2.19E-08 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.48E-16 9.90E-05 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.76E-20 4.90E-20 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.48E-16 9.90E-05 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.02E-18 1.57E-18 2.19E-08 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 6.65E-17 8.57E-05 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 8.87E-16 3.89E-14 9.01E-06 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 6.65E-17 8.57E-05 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 8.87E-16 3.89E-14 9.01E-06 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 6.70E-17 1.02E-12 4.06E-11 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 7.15E-17 1.71E-16 5.70E-15 3.70E-08 3.40E-08 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 6.65E-17 8.57E-05 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 8.87E-16 3.89E-14 9.01E-06 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 6.84E-18 9.52E-17 1.12E-15 1.22E-08 5.16E-09 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 6.70E-17 3.20E-12 3.53E-11 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 8.87E-16 3.89E-14 9.01E-06 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 6.65E-17 8.57E-05 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 1.40E-20 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.48E-16 9.90E-05 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 10 -42.384648188314 -7.105E-15 9.902E-05 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.82E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.77E-20 1.34E-19 1.11E-09 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.02E-18 2.09E-05 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 9.16E-19 4.85E-13 7.15E-12 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 8.64E-19 8.84E-18 2.65E-16 4.46E-09 2.26E-09 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.02E-18 2.09E-05 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.77E-20 1.34E-19 1.11E-09 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.77E-20 1.34E-19 1.11E-09 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.02E-18 2.09E-05 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.02E-18 2.09E-05 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.77E-20 1.34E-19 1.11E-09 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 3.01E-18 1.99E-05 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 2.71E-17 5.96E-15 9.59E-06 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 3.01E-18 1.99E-05 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 2.71E-17 5.96E-15 9.59E-06 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 9.16E-19 1.51E-13 8.14E-12 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 1.17E-18 6.63E-18 2.65E-16 4.46E-09 2.26E-09 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 3.01E-18 1.99E-05 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 2.71E-17 5.96E-15 9.59E-06 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.98E-19 2.10E-18 2.94E-17 1.11E-08 1.32E-09 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 9.16E-19 4.85E-13 7.15E-12 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 2.71E-17 5.96E-15 9.59E-06 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 3.01E-18 1.99E-05 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.02E-18 2.09E-05 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 11 -42.384648188314 0.000E+00 2.092E-05 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 7.25E-10 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.15E-19 1.79E-05 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 4.11E-20 4.07E-14 4.31E-13 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 2.89E-20 2.06E-19 1.04E-17 1.39E-09 1.16E-09 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.15E-19 1.79E-05 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 7.25E-10 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 7.25E-10 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.15E-19 1.79E-05 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.15E-19 1.79E-05 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 7.25E-10 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 4.97E-20 1.49E-05 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.82E-18 8.52E-17 9.38E-07 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 4.97E-20 1.49E-05 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.82E-18 8.52E-17 9.38E-07 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 4.11E-20 1.40E-14 5.04E-13 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.43E-20 1.27E-19 1.04E-17 1.39E-09 1.16E-09 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 4.97E-20 1.49E-05 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.82E-18 8.52E-17 9.38E-07 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 7.22E-20 1.66E-18 3.78E-10 1.14E-10 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 4.11E-20 4.07E-14 4.31E-13 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.82E-18 8.52E-17 9.38E-07 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 4.97E-20 1.49E-05 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.15E-19 1.79E-05 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 12 -42.384648188314 1.421E-14 1.793E-05 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.72E-11 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.80E-06 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 6.25E-15 8.74E-14 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 4.69E-19 1.69E-10 7.58E-11 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.80E-06 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.72E-11 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.72E-11 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.80E-06 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.80E-06 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.72E-11 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.51E-06 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 5.62E-20 1.28E-17 1.05E-06 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.51E-06 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 5.62E-20 1.28E-17 1.05E-06 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 2.11E-15 1.01E-13 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 4.69E-19 1.69E-10 7.58E-11 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.51E-06 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 5.62E-20 1.28E-17 1.05E-06 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 4.40E-20 3.37E-10 3.01E-11 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 6.25E-15 8.74E-14 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 5.62E-20 1.28E-17 1.05E-06 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.51E-06 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.80E-06 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 13 -42.384648188314 -7.105E-15 3.802E-06 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.43E-11 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.28E-06 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 5.23E-16 5.27E-15 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 1.94E-20 5.31E-11 4.13E-11 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.28E-06 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.43E-11 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.43E-11 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.28E-06 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.28E-06 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.43E-11 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.65E-06 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 1.88E-19 9.72E-08 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.65E-06 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 1.88E-19 9.72E-08 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 1.95E-16 6.27E-15 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 1.94E-20 5.31E-11 4.13E-11 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.65E-06 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 1.88E-19 9.72E-08 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 1.19E-11 2.59E-12 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 5.23E-16 5.27E-15 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 1.88E-19 9.72E-08 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.65E-06 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.28E-06 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 14 -42.384648188314 0.000E+00 3.275E-06 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.25E-12 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.97E-07 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 8.08E-17 1.07E-15 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 6.50E-12 2.58E-12 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.97E-07 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.25E-12 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.25E-12 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.97E-07 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.97E-07 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.25E-12 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.27E-07 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 2.79E-20 1.08E-07 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.27E-07 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 2.79E-20 1.08E-07 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 2.96E-17 1.26E-15 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.50E-12 2.58E-12 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.27E-07 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 2.79E-20 1.08E-07 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 1.02E-11 6.96E-13 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 8.08E-17 1.07E-15 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 2.79E-20 1.08E-07 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.27E-07 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.97E-07 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 15 -42.384648188314 7.105E-15 6.966E-07 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 8.22E-13 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.00E-07 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 6.73E-18 6.43E-17 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 2.06E-12 1.55E-12 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.00E-07 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 8.22E-13 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 8.22E-13 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.00E-07 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.00E-07 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 8.22E-13 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.77E-07 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.01E-08 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.77E-07 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.01E-08 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 2.71E-18 7.80E-17 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 2.06E-12 1.55E-12 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.77E-07 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.01E-08 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 3.98E-13 6.04E-14 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 6.73E-18 6.43E-17 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.01E-08 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.77E-07 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.00E-07 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 16 -42.384648188314 0.000E+00 6.004E-07 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.03E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.26E-14 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.28E-07 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 1.04E-18 1.31E-17 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 2.45E-13 8.93E-14 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.28E-07 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.26E-14 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.26E-14 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.28E-07 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.28E-07 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.26E-14 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.13E-07 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.12E-08 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.13E-07 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.12E-08 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 4.15E-19 1.57E-17 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 2.53E-13 8.93E-14 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.13E-07 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.12E-08 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 2.11E-13 1.64E-14 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 1.04E-18 1.31E-17 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.12E-08 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.13E-07 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.28E-07 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 17 -42.384648188314 -7.105E-15 1.280E-07 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.80E-14 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.10E-07 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 8.67E-20 7.86E-19 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 8.86E-14 5.95E-14 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.10E-07 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.80E-14 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.80E-14 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.10E-07 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.10E-07 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.80E-14 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.63E-08 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.05E-09 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.63E-08 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.05E-09 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 3.78E-20 9.70E-19 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 8.06E-14 5.95E-14 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.63E-08 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.05E-09 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 1.85E-14 1.43E-15 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 8.67E-20 7.86E-19 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.05E-09 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.63E-08 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.10E-07 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 18 -42.384648188314 0.000E+00 1.102E-07 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.45E-15 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.36E-08 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 1.35E-20 1.60E-19 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 7.34E-15 3.13E-15 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.36E-08 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.45E-15 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.45E-15 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.36E-08 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.36E-08 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.45E-15 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.06E-08 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.16E-09 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.06E-08 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.16E-09 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 1.95E-19 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 9.86E-15 3.13E-15 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.06E-08 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.16E-09 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 1.02E-14 3.89E-16 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 1.35E-20 1.60E-19 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.16E-09 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.06E-08 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.36E-08 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 19 -42.384648188314 -7.105E-15 2.356E-08 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.56E-16 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.03E-08 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 4.42E-15 2.23E-15 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.03E-08 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.56E-16 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.56E-16 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.03E-08 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.03E-08 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.56E-16 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.57E-08 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.09E-10 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.57E-08 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.09E-10 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 1.21E-20 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 3.26E-15 2.23E-15 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.57E-08 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.09E-10 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 6.88E-16 3.42E-17 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.09E-10 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.57E-08 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.03E-08 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 20 -42.384648188314 7.105E-15 2.026E-08 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.97E-17 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.34E-09 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 4.14E-16 1.12E-16 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.34E-09 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.97E-17 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.97E-17 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.34E-09 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.34E-09 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.97E-17 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.75E-09 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.20E-10 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.75E-09 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.20E-10 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 3.10E-16 1.12E-16 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.75E-09 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.20E-10 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 3.70E-16 9.34E-18 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.20E-10 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.75E-09 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.34E-09 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 21 -42.384648188314 0.000E+00 4.338E-09 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.03E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.28E-17 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.72E-09 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 2.05E-16 8.30E-17 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.72E-09 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.28E-17 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.28E-17 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.72E-09 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.72E-09 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.28E-17 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.86E-09 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.14E-11 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.86E-09 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.14E-11 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 1.75E-16 8.32E-17 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.86E-09 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.14E-11 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 2.55E-17 8.23E-19 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.14E-11 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.86E-09 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.72E-09 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 22 -42.384648188314 -7.105E-15 3.724E-09 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.03E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.71E-18 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.99E-10 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 2.18E-17 4.12E-18 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.99E-10 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.71E-18 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.71E-18 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.99E-10 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.99E-10 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.71E-18 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.86E-10 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.25E-11 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.86E-10 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.25E-11 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 1.45E-17 4.07E-18 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.86E-10 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.25E-11 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 1.34E-17 2.28E-19 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.25E-11 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.86E-10 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.99E-10 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 23 -42.384648188314 0.000E+00 7.989E-10 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.13E-18 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.85E-10 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 9.23E-18 3.15E-18 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.85E-10 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.13E-18 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.13E-18 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.85E-10 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.85E-10 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.13E-18 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.23E-10 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.19E-12 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.23E-10 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.19E-12 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 7.61E-18 3.21E-18 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.23E-10 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.19E-12 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 9.41E-19 2.04E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.19E-12 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.23E-10 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.85E-10 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 24 -42.384648188314 7.105E-15 6.849E-10 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 5.88E-20 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.47E-10 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 9.76E-19 1.71E-19 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.47E-10 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 5.88E-20 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 5.88E-20 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.47E-10 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.47E-10 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 5.88E-20 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.25E-10 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-12 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.25E-10 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-12 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.27E-19 1.67E-19 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.25E-10 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-12 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 4.89E-19 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-12 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.25E-10 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.47E-10 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 25 -42.384648188314 0.000E+00 1.472E-10 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.89E-20 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.26E-10 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 4.15E-19 1.71E-19 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.26E-10 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.89E-20 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.89E-20 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.26E-10 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.26E-10 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.89E-20 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 9.57E-11 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.24E-13 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 9.57E-11 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.24E-13 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 3.32E-19 2.18E-19 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 9.57E-11 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.24E-13 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 3.47E-20 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.24E-13 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 9.57E-11 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.26E-10 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 26 -42.384648188314 -7.105E-15 1.260E-10 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.71E-11 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 4.38E-20 2.55E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.71E-11 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.71E-11 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.71E-11 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.30E-11 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-13 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.30E-11 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-13 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 2.75E-20 3.28E-20 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.30E-11 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-13 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 1.78E-20 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-13 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.30E-11 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.71E-11 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 27 -42.384648188314 0.000E+00 2.711E-11 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.32E-11 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 1.86E-20 6.92E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.32E-11 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.32E-11 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.32E-11 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.75E-11 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-14 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.75E-11 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-14 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 1.45E-20 1.09E-19 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.75E-11 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-14 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 6.75E-21 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-14 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.75E-11 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.32E-11 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 28 -42.384648188314 0.000E+00 2.319E-11 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.00E-12 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 5.82E-21 2.23E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.00E-12 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.00E-12 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.00E-12 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.21E-12 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.40E-14 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.21E-12 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.40E-14 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.71E-21 3.14E-20 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.21E-12 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.40E-14 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 6.75E-21 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.40E-14 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.21E-12 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.00E-12 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 29 -42.384648188314 0.000E+00 4.996E-12 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.27E-12 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 5.82E-21 6.76E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.27E-12 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.27E-12 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.27E-12 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.21E-12 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-15 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.21E-12 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-15 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.71E-21 1.08E-19 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.21E-12 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-15 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 6.75E-21 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-15 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.21E-12 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.27E-12 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 30 -42.384648188314 0.000E+00 4.268E-12 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.21E-13 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 5.82E-21 2.26E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.21E-13 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.21E-13 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.21E-13 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 7.71E-13 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.46E-15 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 7.71E-13 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.46E-15 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.96E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.71E-21 3.24E-20 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 7.71E-13 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.46E-15 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 6.75E-21 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.46E-15 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 7.71E-13 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.21E-13 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 31 -42.384648188314 7.105E-15 9.205E-13 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.86E-13 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 5.82E-21 6.79E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.86E-13 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.86E-13 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.86E-13 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.88E-13 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.41E-16 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.88E-13 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.41E-16 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.71E-21 1.07E-19 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.88E-13 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.41E-16 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 6.75E-21 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.41E-16 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.88E-13 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.86E-13 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 32 -42.384648188314 7.105E-15 7.858E-13 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.70E-13 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 5.82E-21 2.27E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.70E-13 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.70E-13 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.70E-13 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.41E-13 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.52E-16 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.41E-13 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.52E-16 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.71E-21 3.33E-20 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.41E-13 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.52E-16 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 6.75E-21 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.52E-16 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.41E-13 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.70E-13 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 33 -42.384648188314 -7.105E-15 1.696E-13 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.45E-13 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 5.82E-21 6.82E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.45E-13 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.45E-13 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.45E-13 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.08E-13 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.48E-17 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.08E-13 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.48E-17 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.71E-21 1.06E-19 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.08E-13 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.48E-17 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 6.75E-21 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.48E-17 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.08E-13 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.45E-13 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 34 -42.384648188314 -7.105E-15 1.447E-13 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.13E-14 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 5.82E-21 2.28E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.13E-14 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.13E-14 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.13E-14 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.59E-14 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.59E-17 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.59E-14 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.59E-17 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.71E-21 3.41E-20 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.59E-14 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.59E-17 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 6.75E-21 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.59E-17 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.59E-14 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.13E-14 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 35 -42.384648188314 1.421E-14 3.126E-14 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.66E-14 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 5.82E-21 6.85E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.66E-14 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.66E-14 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.66E-14 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.98E-14 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.55E-18 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.98E-14 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.55E-18 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.71E-21 1.06E-19 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.98E-14 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.55E-18 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 6.75E-21 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.55E-18 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.98E-14 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.66E-14 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 36 -42.384648188314 -7.105E-15 2.665E-14 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.76E-15 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 5.82E-21 2.28E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.76E-15 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.76E-15 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.76E-15 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.75E-15 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.66E-18 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.75E-15 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.66E-18 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.71E-21 3.47E-20 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.75E-15 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.66E-18 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 6.75E-21 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.66E-18 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.75E-15 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.76E-15 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 37 -42.384648188314 7.105E-15 5.760E-15 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.91E-15 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 5.82E-21 6.87E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.91E-15 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.91E-15 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.91E-15 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.62E-15 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.63E-19 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.62E-15 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.63E-19 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.71E-21 1.06E-19 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.62E-15 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.63E-19 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 6.75E-21 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.63E-19 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.62E-15 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.91E-15 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 38 -42.384648188314 0.000E+00 4.908E-15 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.06E-15 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 5.82E-21 2.28E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.06E-15 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.06E-15 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.06E-15 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.70E-16 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.74E-19 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.70E-16 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.74E-19 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.96E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.71E-21 3.51E-20 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.70E-16 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.74E-19 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 6.75E-21 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.74E-19 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.70E-16 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.06E-15 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 39 -42.384648188314 0.000E+00 1.062E-15 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 1.71E-21 2.29E-21 7.50E-21 3.94E-21 3.24E-21 7.81E-21 4.16E-21 8.90E-21 9.81E-22 3.16E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.62E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.04E-16 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 2.74E-21 3.68E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 4.31E-21 8.39E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 5.82E-21 6.89E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.60E-21 7.18E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.21E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.04E-16 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.04E-16 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.18E-21 7.60E-21 3.21E-21 4.47E-21 5.50E-21 1.87E-21 1.53E-21 2.77E-21 1.61E-21 2.34E-21 3.55E-21 6.35E-21 2.20E-21 2.33E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.04E-16 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.64E-16 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.71E-20 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.64E-16 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.71E-20 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.07E-21 3.68E-21 7.04E-21 8.45E-21 4.38E-21 1.04E-21 4.73E-21 7.41E-21 9.84E-21 5.09E-21 1.56E-21 9.06E-21 5.47E-21 5.80E-21 6.50E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.96E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.71E-21 1.05E-19 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.64E-16 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.71E-20 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 5.12E-21 6.77E-21 1.67E-21 2.20E-21 3.45E-21 2.35E-21 4.55E-21 4.01E-21 3.15E-21 9.63E-21 2.54E-21 6.75E-21 6.50E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.74E-21 3.68E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 4.31E-21 8.40E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 2.92E-21 9.61E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.71E-20 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.64E-16 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.30E-21 3.70E-21 9.42E-21 4.43E-21 5.50E-21 1.87E-21 2.57E-21 2.85E-21 1.61E-21 1.91E-21 3.63E-21 6.35E-21 5.43E-21 3.22E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.04E-16 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 40 -42.384648188314 0.000E+00 9.040E-16 0.000E+00 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; maximum residual= 9.040E-16 exceeds tolwfr= 1.000E-20 ioarr: writing density data ioarr: file name is GaPo_DS13_DEN7 ioarr: data written to disk file GaPo_DS13_DEN7 ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file GaPo_DS13_1WF7 loper3 : ek2= 3.9043694982E+01 f-sum rule ratio= 1.0953772255E+00 Eight components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.52047423E+01 eigvalue= 2.35015962E+00 local= -1.07148049E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -4.27675743E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 1.10343871E+01 enl0= -5.13316037E+00 enl1= -4.20017221E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -4.23846482E+01 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.4238464819E+02 Ha. Also 2DEtotal= -0.115334493162E+04 eV ( non-var. 2DEtotal : -4.2384648188E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 2 loper3 2 nkpt 64 insy3 : only one element in the set of symmetries for this perturbation : 1 0 0 0 1 0 0 0 1 symatm: atom number 1 is reached starting at atom 1 symatm: atom number 2 is reached starting at atom 2 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 1243 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 1024 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 nband: | nband: 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 | 16 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 istwfk: | istwfk: 1 1 1 1 1 1 1 1 1 1 1 1 | 2 1 3 1 1 1 1 1 6 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 4 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 8 1 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 hdr_check: WARNING - For k point number 1 input istwfk= 1 not equal disk file istwfk= 2 hdr_check: WARNING - For k point number 3 input istwfk= 1 not equal disk file istwfk= 3 hdr_check: WARNING - For k point number 9 input istwfk= 1 not equal disk file istwfk= 6 hdr_check: WARNING - For k point number 11 input istwfk= 1 not equal disk file istwfk= 7 hdr_check: WARNING - For k point number 33 input istwfk= 1 not equal disk file istwfk= 4 hdr_check: WARNING - For k point number 35 input istwfk= 1 not equal disk file istwfk= 5 hdr_check: WARNING - For k point number 41 input istwfk= 1 not equal disk file istwfk= 8 hdr_check: WARNING - For k point number 43 input istwfk= 1 not equal disk file istwfk= 9 kpt: | kpt: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000 | -0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000 0.0000000 wtk: | wtk: 0.016 0.016 0.016 0.016 0.016 | 0.016 0.016 0.016 0.016 0.016 occ: | occ: 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 4 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 12 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 13 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 13 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 14 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 14 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 15 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 15 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 16 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 16 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 17 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 17 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 18 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 18 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 19 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 19 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 20 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 20 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 32 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 33 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 33 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 34 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 34 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 35 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 35 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 36 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 36 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 37 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 37 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 38 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 38 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 39 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 39 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 40 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 40 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 44 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 45 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 45 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 46 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 46 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 47 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 47 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 48 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 48 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 49 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 49 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 50 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 50 initwf : 16 bands have been initialized from disk initwf : the number of similar message is sufficient... stop printing them - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 4 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 5 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 6 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 7 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 8 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 9 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 10 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 11 1234 - newkpt: read input wf with ikpt,npw= 12 1217, make ikpt,npw= 12 1217 - newkpt: read input wf with ikpt,npw= 13 1227, make ikpt,npw= 13 1227 - newkpt: read input wf with ikpt,npw= 14 1211, make ikpt,npw= 14 1211 - newkpt: read input wf with ikpt,npw= 15 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 16 1243, make ikpt,npw= 16 1243 - newkpt: read input wf with ikpt,npw= 17 1227, make ikpt,npw= 17 1227 - newkpt: read input wf with ikpt,npw= 18 1243, make ikpt,npw= 18 1243 - newkpt: read input wf with ikpt,npw= 19 1217, make ikpt,npw= 19 1217 - newkpt: read input wf with ikpt,npw= 20 1211, make ikpt,npw= 20 1211 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 21 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 22 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 23 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 24 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 25 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 26 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 27 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 28 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 29 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 30 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 31 1216 - newkpt: read input wf with ikpt,npw= 32 1217, make ikpt,npw= 32 1217 - newkpt: read input wf with ikpt,npw= 33 597, make ikpt,npw= 33 1194 - newkpt: read input wf with ikpt,npw= 34 1217, make ikpt,npw= 34 1217 - newkpt: read input wf with ikpt,npw= 35 617, make ikpt,npw= 35 1234 - newkpt: read input wf with ikpt,npw= 36 1217, make ikpt,npw= 36 1217 - newkpt: read input wf with ikpt,npw= 37 1217, make ikpt,npw= 37 1217 - newkpt: read input wf with ikpt,npw= 38 1211, make ikpt,npw= 38 1211 - newkpt: read input wf with ikpt,npw= 39 1217, make ikpt,npw= 39 1217 - newkpt: read input wf with ikpt,npw= 40 1216, make ikpt,npw= 40 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 41 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 42 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 43 1194 - newkpt: read input wf with ikpt,npw= 44 1217, make ikpt,npw= 44 1217 - newkpt: read input wf with ikpt,npw= 45 1217, make ikpt,npw= 45 1217 - newkpt: read input wf with ikpt,npw= 46 1216, make ikpt,npw= 46 1216 - newkpt: read input wf with ikpt,npw= 47 1217, make ikpt,npw= 47 1217 - newkpt: read input wf with ikpt,npw= 48 1211, make ikpt,npw= 48 1211 - newkpt: read input wf with ikpt,npw= 49 1227, make ikpt,npw= 49 1227 - newkpt: read input wf with ikpt,npw= 50 1211, make ikpt,npw= 50 1211 - newkpt : prtvol=0 or 1, do not print more k-points. getmpw: optimal value of mpw= 1243 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 1024 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 nband: | nband: 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 | 16 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 istwfk: | istwfk: 1 1 1 1 1 1 1 1 1 1 1 1 | 2 1 3 1 1 1 1 1 6 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 4 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 8 1 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 hdr_check: WARNING - For k point number 1 input istwfk= 1 not equal disk file istwfk= 2 hdr_check: WARNING - For k point number 3 input istwfk= 1 not equal disk file istwfk= 3 hdr_check: WARNING - For k point number 9 input istwfk= 1 not equal disk file istwfk= 6 hdr_check: WARNING - For k point number 11 input istwfk= 1 not equal disk file istwfk= 7 hdr_check: WARNING - For k point number 33 input istwfk= 1 not equal disk file istwfk= 4 hdr_check: WARNING - For k point number 35 input istwfk= 1 not equal disk file istwfk= 5 hdr_check: WARNING - For k point number 41 input istwfk= 1 not equal disk file istwfk= 8 hdr_check: WARNING - For k point number 43 input istwfk= 1 not equal disk file istwfk= 9 kpt: | kpt: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000 | -0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000 0.0000000 wtk: | wtk: 0.016 0.016 0.016 0.016 0.016 | 0.016 0.016 0.016 0.016 0.016 occ: | occ: 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 4 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 12 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 13 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 13 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 14 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 14 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 15 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 15 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 16 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 16 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 17 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 17 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 18 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 18 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 19 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 19 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 20 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 20 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 32 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 33 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 33 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 34 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 34 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 35 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 35 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 36 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 36 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 37 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 37 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 38 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 38 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 39 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 39 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 40 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 40 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 44 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 45 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 45 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 46 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 46 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 47 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 47 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 48 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 48 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 49 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 49 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 50 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 50 initwf : 16 bands have been initialized from disk initwf : the number of similar message is sufficient... stop printing them - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 4 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 5 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 6 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 7 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 8 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 9 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 10 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 11 1234 - newkpt: read input wf with ikpt,npw= 12 1217, make ikpt,npw= 12 1217 - newkpt: read input wf with ikpt,npw= 13 1227, make ikpt,npw= 13 1227 - newkpt: read input wf with ikpt,npw= 14 1211, make ikpt,npw= 14 1211 - newkpt: read input wf with ikpt,npw= 15 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 16 1243, make ikpt,npw= 16 1243 - newkpt: read input wf with ikpt,npw= 17 1227, make ikpt,npw= 17 1227 - newkpt: read input wf with ikpt,npw= 18 1243, make ikpt,npw= 18 1243 - newkpt: read input wf with ikpt,npw= 19 1217, make ikpt,npw= 19 1217 - newkpt: read input wf with ikpt,npw= 20 1211, make ikpt,npw= 20 1211 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 21 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 22 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 23 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 24 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 25 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 26 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 27 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 28 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 29 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 30 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 31 1216 - newkpt: read input wf with ikpt,npw= 32 1217, make ikpt,npw= 32 1217 - newkpt: read input wf with ikpt,npw= 33 597, make ikpt,npw= 33 1194 - newkpt: read input wf with ikpt,npw= 34 1217, make ikpt,npw= 34 1217 - newkpt: read input wf with ikpt,npw= 35 617, make ikpt,npw= 35 1234 - newkpt: read input wf with ikpt,npw= 36 1217, make ikpt,npw= 36 1217 - newkpt: read input wf with ikpt,npw= 37 1217, make ikpt,npw= 37 1217 - newkpt: read input wf with ikpt,npw= 38 1211, make ikpt,npw= 38 1211 - newkpt: read input wf with ikpt,npw= 39 1217, make ikpt,npw= 39 1217 - newkpt: read input wf with ikpt,npw= 40 1216, make ikpt,npw= 40 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 41 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 42 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 43 1194 - newkpt: read input wf with ikpt,npw= 44 1217, make ikpt,npw= 44 1217 - newkpt: read input wf with ikpt,npw= 45 1217, make ikpt,npw= 45 1217 - newkpt: read input wf with ikpt,npw= 46 1216, make ikpt,npw= 46 1216 - newkpt: read input wf with ikpt,npw= 47 1217, make ikpt,npw= 47 1217 - newkpt: read input wf with ikpt,npw= 48 1211, make ikpt,npw= 48 1211 - newkpt: read input wf with ikpt,npw= 49 1227, make ikpt,npw= 49 1227 - newkpt: read input wf with ikpt,npw= 50 1211, make ikpt,npw= 50 1211 - newkpt : prtvol=0 or 1, do not print more k-points. loper3 : eigenq array isppol= 1, k point number 1 -3.814039E-01 -3.807855E-01 -3.807855E-01 -3.778020E-01 -3.778020E-01 -3.778020E-01 7.523120E-02 7.523120E-02 7.523120E-02 1.078574E-01 2.075788E-01 2.075788E-01 2.075788E-01 3.770504E-01 4.429320E-01 4.429320E-01 isppol= 1, k point number 2 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 3 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 4 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 5 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 6 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 7 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 8 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 9 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 10 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 11 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 12 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 13 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 14 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 15 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 16 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 17 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 18 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 19 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 20 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 21 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 22 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 23 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 24 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 25 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 26 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 27 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 28 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 29 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 30 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 31 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 32 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 33 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 34 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 35 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 36 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 37 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 38 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 39 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 40 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 41 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 42 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 43 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 44 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 45 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 46 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 47 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 48 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 49 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 50 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 respfn : prtvol=0, 1 or 2, stop printing eigenq. Initialisation of the first-order wave-functions : ireadwf= 0 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 1 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 2 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 3 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 4 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 5 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 6 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 7 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 8 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 9 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 10 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 11 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 12 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 13 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 14 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 15 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 16 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 17 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 18 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 19 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 20 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 21 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 22 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 23 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 24 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 25 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 26 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 27 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 28 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 29 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 30 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 31 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 32 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 33 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 34 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 35 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 36 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 37 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 38 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 39 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 40 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 41 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 42 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 43 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 44 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 45 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 46 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 47 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 48 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 49 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 50 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 scfcv3, nstep= 40 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 2.57E-03 1.62E-02 1.62E-02 1.98E-02 1.56E-02 1.98E-02 5.62E-04 8.83E-04 5.62E-04 2.91E-03 9.45E-03 3.28E-03 9.45E-03 3.48E-04 3.46E-01 3.46E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.01E-03 1.95E-02 1.69E-02 1.13E-02 2.42E-02 5.85E-03 3.60E-03 4.66E-04 8.88E-04 3.80E-03 6.42E-03 2.30E-03 3.10E-03 2.02E-02 9.03E-02 1.45E-02 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 2.21E-02 1.73E-02 1.60E-02 1.71E-02 2.43E-02 6.38E-03 1.28E-03 4.42E-03 7.38E-04 3.53E-03 9.32E-04 5.01E-03 1.20E-02 9.66E-02 4.47E-01 6.61E-01 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.01E-03 1.95E-02 1.69E-02 1.13E-02 2.42E-02 5.85E-03 3.60E-03 4.66E-04 8.88E-04 3.80E-03 6.43E-03 2.30E-03 3.10E-03 2.02E-02 9.03E-02 1.45E-02 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 5.13E-03 9.16E-03 9.16E-03 1.97E-02 1.97E-02 8.30E-03 4.72E-03 3.67E-03 3.67E-03 7.49E-03 1.84E-03 1.84E-03 1.26E-02 6.21E-03 6.21E-03 5.12E-02 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 8.78E-03 1.32E-02 2.02E-02 1.75E-02 1.67E-02 5.96E-03 4.19E-03 3.50E-03 6.52E-04 5.10E-03 4.61E-03 4.46E-03 9.88E-03 1.17E-02 1.07E-01 1.34E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 7.48E-03 1.34E-02 1.25E-02 1.84E-02 1.78E-02 7.41E-03 3.37E-03 2.62E-03 3.39E-04 1.38E-03 6.55E-03 1.52E-03 5.05E-03 4.88E-03 1.78E-01 6.87E-01 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 7.27E-03 8.04E-03 8.04E-03 2.14E-02 2.14E-02 1.04E-02 1.34E-03 2.17E-03 2.17E-03 4.64E-03 5.70E-03 5.70E-03 7.19E-02 3.97E-01 5.94E-01 5.94E-01 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 7.69E-03 1.86E-02 2.58E-02 1.69E-02 2.18E-02 7.89E-03 2.56E-03 2.78E-03 2.27E-03 3.69E-03 1.20E-03 6.14E-03 1.53E-02 1.90E-01 5.22E-01 1.18E-01 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 1.14E-02 2.48E-02 1.50E-02 1.01E-02 2.51E-02 5.79E-03 1.17E-03 1.70E-03 5.61E-04 4.29E-03 3.93E-03 6.87E-02 2.90E-01 3.91E-01 1.15E-01 1.71E-01 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 7.69E-03 1.86E-02 2.58E-02 1.69E-02 2.18E-02 7.89E-03 2.56E-03 2.78E-03 2.27E-03 3.69E-03 1.20E-03 6.14E-03 1.53E-02 1.90E-01 5.22E-01 1.18E-01 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 5.13E-03 9.16E-03 9.16E-03 1.97E-02 1.97E-02 8.30E-03 4.72E-03 3.67E-03 3.67E-03 7.49E-03 1.84E-03 1.84E-03 1.26E-02 6.21E-03 6.21E-03 5.12E-02 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 7.48E-03 1.34E-02 1.25E-02 1.84E-02 1.78E-02 7.41E-03 3.37E-03 2.62E-03 3.39E-04 1.38E-03 6.55E-03 1.52E-03 5.05E-03 4.88E-03 1.78E-01 6.87E-01 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 8.78E-03 1.32E-02 2.02E-02 1.75E-02 1.67E-02 5.96E-03 4.19E-03 3.50E-03 6.52E-04 5.10E-03 4.61E-03 4.46E-03 9.88E-03 1.17E-02 1.07E-01 1.34E-01 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.01E-03 1.69E-02 1.95E-02 2.42E-02 1.13E-02 5.85E-03 3.60E-03 8.88E-04 4.66E-04 3.80E-03 2.30E-03 6.42E-03 3.10E-03 9.03E-02 2.02E-02 1.45E-02 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 8.78E-03 1.67E-02 1.67E-02 1.75E-02 1.67E-02 5.96E-03 4.19E-03 4.69E-04 4.69E-04 5.10E-03 4.61E-03 7.14E-03 7.14E-03 1.17E-02 1.07E-01 1.34E-01 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 4.45E-03 2.16E-02 2.09E-02 1.71E-02 9.66E-03 5.98E-03 3.08E-03 2.40E-03 4.92E-03 4.66E-03 5.27E-03 8.76E-03 4.52E-03 2.44E-02 6.58E-02 3.99E-01 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 8.78E-03 2.02E-02 1.32E-02 1.75E-02 1.67E-02 5.96E-03 4.19E-03 6.52E-04 3.50E-03 5.10E-03 4.61E-03 9.88E-03 4.46E-03 1.17E-02 1.07E-01 1.34E-01 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.01E-03 1.82E-02 1.82E-02 1.77E-02 1.77E-02 5.85E-03 3.60E-03 6.84E-04 6.84E-04 3.80E-03 1.53E-03 1.53E-03 3.10E-03 6.92E-02 6.92E-02 1.45E-02 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 4.45E-03 2.16E-02 2.09E-02 1.71E-02 9.66E-03 5.98E-03 3.08E-03 2.40E-03 4.92E-03 4.66E-03 5.27E-03 8.76E-03 4.52E-03 2.44E-02 6.58E-02 3.99E-01 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 7.69E-03 1.86E-02 2.58E-02 1.69E-02 2.18E-02 7.89E-03 2.56E-03 2.78E-03 2.27E-03 3.69E-03 1.20E-03 6.14E-03 1.53E-02 1.90E-01 5.22E-01 1.18E-01 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 7.48E-03 1.34E-02 1.25E-02 1.84E-02 1.78E-02 7.41E-03 3.37E-03 2.62E-03 3.39E-04 1.38E-03 6.55E-03 1.52E-03 5.05E-03 4.88E-03 1.78E-01 6.87E-01 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 8.47E-03 1.42E-02 1.84E-02 1.97E-02 1.74E-02 6.89E-03 1.14E-03 2.63E-03 2.22E-04 5.08E-03 3.51E-03 1.49E-03 1.66E-03 5.61E-02 5.57E-01 1.54E+00 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 7.48E-03 1.34E-02 1.25E-02 1.84E-02 1.78E-02 7.41E-03 3.37E-03 2.62E-03 3.39E-04 1.38E-03 6.55E-03 1.52E-03 5.05E-03 4.88E-03 1.78E-01 6.87E-01 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 7.69E-03 1.86E-02 2.58E-02 1.69E-02 2.18E-02 7.89E-03 2.56E-03 2.78E-03 2.27E-03 3.69E-03 1.20E-03 6.14E-03 1.53E-02 1.90E-01 5.22E-01 1.18E-01 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 8.47E-03 1.42E-02 1.84E-02 1.97E-02 1.74E-02 6.89E-03 1.14E-03 2.63E-03 2.22E-04 5.08E-03 3.51E-03 1.49E-03 1.66E-03 5.61E-02 5.57E-01 1.54E+00 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 2.21E-02 1.60E-02 1.73E-02 2.43E-02 1.71E-02 6.38E-03 1.28E-03 7.38E-04 4.42E-03 3.53E-03 5.01E-03 9.32E-04 1.20E-02 9.66E-02 6.61E-01 4.47E-01 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 8.64E-03 2.47E-02 1.88E-02 1.76E-02 1.75E-02 5.58E-03 1.42E-03 3.62E-04 3.64E-04 4.38E-03 3.93E-03 8.38E-02 2.38E-01 1.76E-01 1.53E+00 2.06E+00 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 4.45E-03 2.16E-02 2.09E-02 1.71E-02 9.66E-03 5.98E-03 3.08E-03 2.40E-03 4.92E-03 4.66E-03 5.27E-03 8.76E-03 4.52E-03 2.44E-02 6.58E-02 3.99E-01 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 8.47E-03 1.42E-02 1.84E-02 1.97E-02 1.74E-02 6.89E-03 1.14E-03 2.63E-03 2.22E-04 5.08E-03 3.51E-03 1.49E-03 1.66E-03 5.61E-02 5.57E-01 1.54E+00 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 1.14E-02 2.48E-02 1.50E-02 2.51E-02 1.01E-02 5.79E-03 1.17E-03 5.61E-04 1.70E-03 4.29E-03 3.93E-03 3.20E-01 1.96E-02 3.91E-01 1.15E-01 1.71E-01 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 2.21E-02 1.66E-02 1.66E-02 2.07E-02 2.07E-02 6.38E-03 1.28E-03 4.89E-03 4.89E-03 3.53E-03 3.06E-03 3.06E-03 1.20E-02 9.66E-02 5.59E-01 5.59E-01 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 8.47E-03 1.42E-02 1.84E-02 1.97E-02 1.74E-02 6.89E-03 1.14E-03 2.63E-03 2.22E-04 5.08E-03 3.51E-03 1.49E-03 1.66E-03 5.61E-02 5.57E-01 1.54E+00 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 4.45E-03 2.16E-02 2.09E-02 1.71E-02 9.66E-03 5.98E-03 3.08E-03 2.40E-03 4.92E-03 4.66E-03 5.27E-03 8.76E-03 4.52E-03 2.44E-02 6.58E-02 3.99E-01 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.01E-03 1.69E-02 1.95E-02 2.42E-02 1.13E-02 5.85E-03 3.60E-03 8.88E-04 4.66E-04 3.80E-03 2.30E-03 6.42E-03 3.10E-03 9.03E-02 2.02E-02 1.45E-02 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 4.45E-03 2.16E-02 2.09E-02 1.71E-02 9.66E-03 5.98E-03 3.08E-03 2.40E-03 4.92E-03 4.66E-03 5.27E-03 8.76E-03 4.52E-03 2.44E-02 6.58E-02 3.99E-01 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. -ETOT 1 -42.364917226412 -4.236E+01 2.061E+00 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.09E-07 3.48E-05 3.48E-05 1.04E-04 6.57E-05 1.04E-04 1.88E-07 3.06E-07 1.88E-07 5.84E-07 4.03E-06 8.29E-07 4.03E-06 1.66E-07 1.45E-04 1.45E-04 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.59E-06 3.37E-05 4.52E-05 4.33E-05 9.75E-05 2.14E-06 8.15E-07 2.09E-07 3.40E-07 1.24E-06 2.65E-06 6.90E-07 1.41E-06 1.47E-05 1.25E-04 1.46E-05 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.13E-05 2.94E-05 2.63E-05 7.62E-05 1.24E-04 4.57E-06 1.98E-07 1.02E-06 4.84E-07 9.35E-07 4.33E-07 1.66E-06 1.00E-05 9.43E-04 8.12E-04 1.73E-03 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.59E-06 3.37E-05 4.52E-05 4.33E-05 9.75E-05 2.14E-06 8.15E-07 2.09E-07 3.40E-07 1.24E-06 2.65E-06 6.90E-07 1.41E-06 1.47E-05 1.25E-04 1.46E-05 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.53E-06 3.24E-05 3.24E-05 1.91E-05 1.91E-05 2.50E-06 1.38E-06 6.14E-07 6.14E-07 3.13E-06 4.35E-07 4.35E-07 2.87E-06 6.86E-06 6.86E-06 2.07E-05 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 1.10E-05 3.42E-05 5.25E-05 3.79E-05 4.09E-05 7.03E-07 8.55E-07 6.45E-07 3.63E-07 1.90E-06 1.40E-06 2.42E-06 2.99E-06 2.59E-06 3.97E-04 3.63E-04 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.16E-06 4.42E-05 1.75E-05 2.94E-05 5.93E-05 3.14E-06 1.06E-06 1.02E-06 8.67E-08 7.71E-07 2.34E-06 6.38E-07 2.93E-06 2.46E-06 2.48E-03 1.69E-01 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 1.90E-06 7.44E-06 7.44E-06 7.15E-05 7.15E-05 1.48E-06 3.05E-07 2.76E-07 2.76E-07 1.63E-06 1.42E-06 1.42E-06 7.24E-06 2.18E-04 4.59E-04 4.59E-04 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 1.64E-05 5.08E-05 1.48E-04 3.74E-05 6.94E-05 6.05E-07 7.13E-07 1.25E-06 3.44E-07 9.81E-07 6.96E-07 2.65E-06 5.17E-06 5.15E-04 1.37E-03 2.98E-02 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.95E-05 8.73E-05 2.87E-05 1.50E-05 6.34E-05 1.75E-06 1.86E-07 1.40E-07 3.22E-07 1.13E-06 7.47E-07 7.62E-04 2.40E-03 5.22E-03 2.80E-02 6.83E-02 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 1.64E-05 5.08E-05 1.48E-04 3.74E-05 6.94E-05 6.05E-07 7.13E-07 1.25E-06 3.44E-07 9.81E-07 6.96E-07 2.65E-06 5.17E-06 5.15E-04 1.37E-03 2.98E-02 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.53E-06 3.24E-05 3.24E-05 1.91E-05 1.91E-05 2.50E-06 1.38E-06 6.14E-07 6.14E-07 3.13E-06 4.35E-07 4.35E-07 2.87E-06 6.86E-06 6.86E-06 2.07E-05 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.16E-06 4.42E-05 1.75E-05 2.94E-05 5.93E-05 3.14E-06 1.06E-06 1.02E-06 8.67E-08 7.71E-07 2.34E-06 6.38E-07 2.93E-06 2.46E-06 2.48E-03 1.69E-01 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 1.10E-05 3.42E-05 5.25E-05 3.79E-05 4.09E-05 7.03E-07 8.55E-07 6.45E-07 3.63E-07 1.90E-06 1.40E-06 2.42E-06 2.99E-06 2.59E-06 3.97E-04 3.63E-04 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.59E-06 4.52E-05 3.37E-05 9.75E-05 4.33E-05 2.14E-06 8.15E-07 3.40E-07 2.09E-07 1.24E-06 6.90E-07 2.65E-06 1.41E-06 1.25E-04 1.47E-05 1.46E-05 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 1.10E-05 4.31E-05 4.31E-05 3.79E-05 4.09E-05 7.03E-07 8.55E-07 2.24E-07 2.24E-07 1.90E-06 1.40E-06 2.50E-06 2.50E-06 2.59E-06 3.97E-04 3.63E-04 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 4.08E-06 4.16E-05 6.59E-05 4.97E-05 1.52E-05 1.73E-06 6.18E-07 7.23E-07 1.89E-06 1.62E-06 1.88E-06 7.17E-06 2.19E-06 3.93E-05 3.86E-04 1.34E-01 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 1.10E-05 5.25E-05 3.42E-05 3.79E-05 4.09E-05 7.03E-07 8.55E-07 3.63E-07 6.45E-07 1.90E-06 1.40E-06 2.99E-06 2.42E-06 2.59E-06 3.97E-04 3.63E-04 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 1.59E-06 3.99E-05 3.99E-05 7.04E-05 7.04E-05 2.14E-06 8.15E-07 2.69E-07 2.69E-07 1.24E-06 6.06E-07 6.06E-07 1.41E-06 1.52E-04 1.52E-04 1.46E-05 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 4.08E-06 4.16E-05 6.59E-05 4.97E-05 1.52E-05 1.73E-06 6.18E-07 7.23E-07 1.89E-06 1.62E-06 1.88E-06 7.17E-06 2.19E-06 3.93E-05 3.86E-04 1.34E-01 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 1.64E-05 5.08E-05 1.48E-04 3.74E-05 6.94E-05 6.05E-07 7.13E-07 1.25E-06 3.44E-07 9.81E-07 6.96E-07 2.65E-06 5.17E-06 5.15E-04 1.37E-03 2.98E-02 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.16E-06 4.42E-05 1.75E-05 2.94E-05 5.93E-05 3.14E-06 1.06E-06 1.02E-06 8.67E-08 7.71E-07 2.34E-06 6.38E-07 2.93E-06 2.46E-06 2.48E-03 1.69E-01 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 1.21E-05 2.95E-05 4.66E-05 5.06E-05 3.07E-05 6.55E-07 8.47E-08 4.27E-07 8.93E-08 2.91E-06 1.55E-06 1.83E-06 2.09E-06 2.10E-04 2.79E-03 1.40E-01 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.16E-06 4.42E-05 1.75E-05 2.94E-05 5.93E-05 3.14E-06 1.06E-06 1.02E-06 8.67E-08 7.71E-07 2.34E-06 6.38E-07 2.93E-06 2.46E-06 2.48E-03 1.69E-01 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 1.64E-05 5.08E-05 1.48E-04 3.74E-05 6.94E-05 6.05E-07 7.13E-07 1.25E-06 3.44E-07 9.81E-07 6.96E-07 2.65E-06 5.17E-06 5.15E-04 1.37E-03 2.98E-02 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 1.21E-05 2.95E-05 4.66E-05 5.06E-05 3.07E-05 6.55E-07 8.47E-08 4.27E-07 8.93E-08 2.91E-06 1.55E-06 1.83E-06 2.09E-06 2.10E-04 2.79E-03 1.40E-01 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 1.13E-05 2.63E-05 2.94E-05 1.24E-04 7.62E-05 4.57E-06 1.98E-07 4.84E-07 1.02E-06 9.35E-07 1.66E-06 4.33E-07 1.00E-05 9.43E-04 1.73E-03 8.12E-04 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 1.12E-05 8.66E-05 7.59E-05 4.33E-05 4.32E-05 7.57E-07 1.56E-07 2.44E-07 2.13E-07 1.17E-06 4.31E-07 1.54E-03 2.05E-03 1.75E-03 1.58E-02 5.82E-02 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 4.08E-06 4.16E-05 6.59E-05 4.97E-05 1.52E-05 1.73E-06 6.18E-07 7.23E-07 1.89E-06 1.62E-06 1.88E-06 7.17E-06 2.19E-06 3.93E-05 3.86E-04 1.34E-01 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 1.21E-05 2.95E-05 4.66E-05 5.06E-05 3.07E-05 6.55E-07 8.47E-08 4.27E-07 8.93E-08 2.91E-06 1.55E-06 1.83E-06 2.09E-06 2.10E-04 2.79E-03 1.40E-01 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.95E-05 8.73E-05 2.87E-05 6.34E-05 1.51E-05 1.75E-06 1.86E-07 3.20E-07 1.60E-07 1.13E-06 7.47E-07 2.45E-03 9.38E-04 5.22E-03 2.80E-02 6.83E-02 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 1.13E-05 2.79E-05 2.79E-05 1.02E-04 1.02E-04 4.57E-06 1.98E-07 1.97E-06 1.97E-06 9.35E-07 1.27E-06 1.27E-06 1.00E-05 9.43E-04 1.26E-03 1.26E-03 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 1.21E-05 2.95E-05 4.66E-05 5.06E-05 3.07E-05 6.55E-07 8.47E-08 4.27E-07 8.93E-08 2.91E-06 1.55E-06 1.83E-06 2.09E-06 2.10E-04 2.79E-03 1.40E-01 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 4.08E-06 4.16E-05 6.59E-05 4.97E-05 1.52E-05 1.73E-06 6.18E-07 7.23E-07 1.89E-06 1.62E-06 1.88E-06 7.17E-06 2.19E-06 3.93E-05 3.86E-04 1.34E-01 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.59E-06 4.52E-05 3.37E-05 9.75E-05 4.33E-05 2.14E-06 8.15E-07 3.40E-07 2.09E-07 1.24E-06 6.90E-07 2.65E-06 1.41E-06 1.25E-04 1.47E-05 1.46E-05 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 4.08E-06 4.16E-05 6.59E-05 4.97E-05 1.52E-05 1.73E-06 6.18E-07 7.23E-07 1.89E-06 1.62E-06 1.88E-06 7.17E-06 2.19E-06 3.93E-05 3.86E-04 1.34E-01 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 2 -42.384607352244 -1.969E-02 1.688E-01 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 8.97E-12 1.62E-07 1.62E-07 9.35E-08 4.92E-08 9.35E-08 1.27E-10 2.14E-10 1.27E-10 2.35E-10 2.22E-09 3.15E-10 2.22E-09 2.46E-10 1.67E-06 1.67E-06 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.66E-09 6.91E-08 1.17E-07 1.26E-07 2.57E-07 3.77E-10 1.57E-10 2.24E-11 4.16E-11 1.39E-10 4.95E-10 3.04E-10 4.83E-10 1.05E-07 9.00E-07 5.55E-08 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.73E-09 1.05E-07 8.24E-08 1.39E-07 3.46E-07 6.42E-10 1.84E-11 2.02E-10 6.26E-11 1.11E-10 9.66E-11 1.99E-09 3.90E-08 8.72E-06 2.13E-04 4.30E-04 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.66E-09 6.91E-08 1.17E-07 1.26E-07 2.57E-07 3.77E-10 1.57E-10 2.24E-11 4.16E-11 1.39E-10 4.95E-10 3.04E-10 4.83E-10 1.05E-07 9.00E-07 5.55E-08 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.16E-09 4.69E-08 4.69E-08 3.51E-08 3.51E-08 7.17E-10 5.89E-10 6.94E-11 6.94E-11 1.58E-10 1.66E-10 1.66E-10 1.38E-09 7.58E-09 7.58E-09 3.42E-08 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 1.24E-08 7.91E-08 9.52E-08 7.92E-08 9.15E-08 1.15E-10 7.10E-11 1.16E-10 6.06E-11 1.43E-10 2.83E-10 1.40E-09 3.15E-09 3.35E-09 3.19E-06 4.28E-06 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.30E-09 9.10E-08 2.61E-08 4.63E-08 8.63E-08 7.30E-10 1.41E-10 1.01E-10 1.44E-11 2.59E-10 2.62E-09 1.05E-10 3.03E-09 1.52E-09 1.69E-05 3.71E-02 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 8.53E-10 1.66E-08 1.66E-08 1.99E-07 1.99E-07 1.82E-10 1.05E-10 1.53E-11 1.53E-11 3.05E-10 6.45E-10 6.45E-10 3.03E-08 3.30E-06 2.18E-05 2.18E-05 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 1.87E-08 1.37E-07 1.32E-07 9.81E-08 1.36E-07 6.90E-11 9.00E-11 1.34E-10 2.59E-11 1.33E-10 1.73E-10 2.61E-09 8.15E-09 1.02E-05 4.69E-05 1.42E-03 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.61E-08 1.44E-07 1.25E-07 5.21E-08 2.02E-07 1.17E-10 1.79E-11 6.98E-11 8.85E-11 1.10E-10 4.31E-10 6.85E-06 5.52E-05 1.34E-04 3.00E-03 2.56E-03 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 1.87E-08 1.37E-07 1.32E-07 9.81E-08 1.36E-07 6.90E-11 9.00E-11 1.34E-10 2.59E-11 1.33E-10 1.73E-10 2.61E-09 8.15E-09 1.02E-05 4.69E-05 1.42E-03 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.16E-09 4.69E-08 4.69E-08 3.51E-08 3.51E-08 7.17E-10 5.89E-10 6.94E-11 6.94E-11 1.58E-10 1.66E-10 1.66E-10 1.38E-09 7.58E-09 7.58E-09 3.42E-08 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.30E-09 9.10E-08 2.61E-08 4.63E-08 8.63E-08 7.30E-10 1.41E-10 1.01E-10 1.44E-11 2.59E-10 2.62E-09 1.05E-10 3.03E-09 1.52E-09 1.69E-05 3.71E-02 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 1.24E-08 7.91E-08 9.52E-08 7.92E-08 9.15E-08 1.15E-10 7.10E-11 1.16E-10 6.06E-11 1.43E-10 2.83E-10 1.40E-09 3.15E-09 3.35E-09 3.19E-06 4.28E-06 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.66E-09 1.17E-07 6.91E-08 2.57E-07 1.26E-07 3.77E-10 1.57E-10 4.16E-11 2.24E-11 1.39E-10 3.04E-10 4.95E-10 4.83E-10 9.00E-07 1.05E-07 5.55E-08 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 1.24E-08 8.61E-08 8.61E-08 7.92E-08 9.15E-08 1.15E-10 7.10E-11 3.11E-11 3.11E-11 1.43E-10 2.83E-10 2.36E-09 2.36E-09 3.35E-09 3.19E-06 4.28E-06 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 3.40E-09 7.02E-08 1.20E-07 1.32E-07 5.70E-08 3.71E-10 1.60E-10 4.63E-11 2.25E-10 2.62E-10 1.73E-09 3.54E-09 1.85E-09 1.88E-07 1.37E-05 3.38E-02 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 1.24E-08 9.52E-08 7.91E-08 7.92E-08 9.15E-08 1.15E-10 7.10E-11 6.06E-11 1.16E-10 1.43E-10 2.83E-10 3.15E-09 1.40E-09 3.35E-09 3.19E-06 4.28E-06 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 1.66E-09 9.57E-08 9.57E-08 2.12E-07 2.12E-07 3.77E-10 1.57E-10 3.51E-11 3.51E-11 1.39E-10 1.73E-10 1.73E-10 4.83E-10 1.28E-06 1.28E-06 5.55E-08 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 3.40E-09 7.02E-08 1.20E-07 1.32E-07 5.70E-08 3.71E-10 1.60E-10 4.63E-11 2.25E-10 2.62E-10 1.73E-09 3.54E-09 1.85E-09 1.88E-07 1.37E-05 3.38E-02 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 1.87E-08 1.37E-07 1.32E-07 9.81E-08 1.36E-07 6.90E-11 9.00E-11 1.34E-10 2.59E-11 1.33E-10 1.73E-10 2.61E-09 8.15E-09 1.02E-05 4.69E-05 1.42E-03 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.30E-09 9.10E-08 2.61E-08 4.63E-08 8.63E-08 7.30E-10 1.41E-10 1.01E-10 1.44E-11 2.59E-10 2.62E-09 1.05E-10 3.03E-09 1.52E-09 1.69E-05 3.71E-02 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 1.18E-08 9.89E-08 5.74E-08 1.51E-07 5.04E-08 9.39E-11 6.15E-12 1.02E-10 2.27E-11 7.23E-10 2.04E-09 5.39E-10 6.03E-10 3.88E-06 3.43E-04 8.62E-02 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.30E-09 9.10E-08 2.61E-08 4.63E-08 8.63E-08 7.30E-10 1.41E-10 1.01E-10 1.44E-11 2.59E-10 2.62E-09 1.05E-10 3.03E-09 1.52E-09 1.69E-05 3.71E-02 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 1.87E-08 1.37E-07 1.32E-07 9.81E-08 1.36E-07 6.90E-11 9.00E-11 1.34E-10 2.59E-11 1.33E-10 1.73E-10 2.61E-09 8.15E-09 1.02E-05 4.69E-05 1.42E-03 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 1.18E-08 9.89E-08 5.74E-08 1.51E-07 5.04E-08 9.39E-11 6.15E-12 1.02E-10 2.27E-11 7.23E-10 2.04E-09 5.39E-10 6.03E-10 3.88E-06 3.43E-04 8.62E-02 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.73E-09 8.24E-08 1.05E-07 3.46E-07 1.39E-07 6.42E-10 1.84E-11 6.26E-11 2.02E-10 1.11E-10 1.99E-09 9.66E-11 3.90E-08 8.72E-06 4.30E-04 2.13E-04 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 3.67E-08 1.42E-07 2.07E-07 1.46E-07 1.45E-07 9.24E-11 1.36E-11 5.15E-11 5.00E-11 1.26E-10 1.83E-10 1.81E-05 6.03E-05 1.43E-05 1.94E-02 9.92E-03 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 3.40E-09 7.02E-08 1.20E-07 1.32E-07 5.70E-08 3.71E-10 1.60E-10 4.63E-11 2.25E-10 2.62E-10 1.73E-09 3.54E-09 1.85E-09 1.88E-07 1.37E-05 3.38E-02 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 1.18E-08 9.89E-08 5.74E-08 1.51E-07 5.04E-08 9.39E-11 6.15E-12 1.02E-10 2.27E-11 7.23E-10 2.04E-09 5.39E-10 6.03E-10 3.88E-06 3.43E-04 8.62E-02 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.61E-08 1.44E-07 1.25E-07 2.02E-07 5.29E-08 1.17E-10 1.79E-11 8.83E-11 8.43E-11 1.10E-10 4.31E-10 5.97E-05 1.48E-06 1.34E-04 3.00E-03 2.56E-03 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.73E-09 9.48E-08 9.48E-08 2.58E-07 2.58E-07 6.42E-10 1.84E-11 2.64E-10 2.64E-10 1.11E-10 1.07E-09 1.07E-09 3.90E-08 8.72E-06 3.27E-04 3.27E-04 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 1.18E-08 9.89E-08 5.74E-08 1.51E-07 5.04E-08 9.39E-11 6.15E-12 1.02E-10 2.27E-11 7.23E-10 2.04E-09 5.39E-10 6.03E-10 3.88E-06 3.43E-04 8.62E-02 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 3.40E-09 7.02E-08 1.20E-07 1.32E-07 5.70E-08 3.71E-10 1.60E-10 4.63E-11 2.25E-10 2.62E-10 1.73E-09 3.54E-09 1.85E-09 1.88E-07 1.37E-05 3.38E-02 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.66E-09 1.17E-07 6.91E-08 2.57E-07 1.26E-07 3.77E-10 1.57E-10 4.16E-11 2.24E-11 1.39E-10 3.04E-10 4.95E-10 4.83E-10 9.00E-07 1.05E-07 5.55E-08 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 3.40E-09 7.02E-08 1.20E-07 1.32E-07 5.70E-08 3.71E-10 1.60E-10 4.63E-11 2.25E-10 2.62E-10 1.73E-09 3.54E-09 1.85E-09 1.88E-07 1.37E-05 3.38E-02 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 3 -42.384648039337 -4.069E-05 8.617E-02 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 5.34E-15 4.57E-10 4.57E-10 6.13E-10 3.61E-10 6.13E-10 6.63E-14 1.20E-13 6.63E-14 2.64E-14 7.36E-13 1.34E-13 7.36E-13 9.95E-14 1.70E-09 1.70E-09 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.35E-12 2.62E-10 4.33E-10 6.99E-10 1.10E-09 1.47E-14 6.65E-14 1.35E-14 2.64E-14 6.65E-14 2.79E-13 2.22E-13 4.83E-13 4.36E-10 4.51E-09 1.61E-10 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 4.75E-12 2.36E-10 2.21E-10 8.07E-10 1.72E-09 9.88E-14 2.74E-15 7.35E-14 5.78E-14 5.01E-14 1.21E-13 1.10E-12 7.30E-11 3.34E-07 4.68E-06 1.46E-05 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.35E-12 2.62E-10 4.33E-10 6.99E-10 1.10E-09 1.47E-14 6.65E-14 1.35E-14 2.64E-14 6.65E-14 2.79E-13 2.22E-13 4.83E-13 4.36E-10 4.51E-09 1.61E-10 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.29E-12 2.45E-10 2.45E-10 6.25E-11 6.25E-11 2.80E-14 2.02E-13 1.27E-14 1.27E-14 5.08E-14 8.52E-14 8.52E-14 8.31E-13 1.87E-11 1.87E-11 1.43E-11 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 1.73E-11 2.62E-10 2.95E-10 2.85E-10 2.75E-10 3.22E-14 2.62E-14 2.71E-14 3.98E-14 4.14E-14 1.12E-13 1.49E-12 2.50E-12 2.76E-12 2.01E-08 1.78E-08 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.43E-12 3.58E-10 6.19E-11 1.02E-10 3.63E-10 3.06E-14 4.97E-14 3.41E-14 3.61E-15 2.93E-13 2.31E-12 1.61E-13 4.56E-12 2.55E-12 5.15E-07 2.48E-02 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 7.71E-13 7.37E-11 7.37E-11 9.06E-10 9.06E-10 2.76E-14 1.90E-14 1.98E-15 1.98E-15 2.66E-13 2.66E-13 2.66E-13 1.01E-11 3.42E-09 1.53E-08 1.53E-08 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 4.83E-11 3.91E-10 6.89E-10 2.45E-10 5.44E-10 1.29E-14 2.44E-14 5.12E-14 4.75E-15 1.15E-13 2.46E-13 2.24E-12 5.09E-12 5.65E-08 1.48E-07 7.85E-04 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 1.51E-10 6.78E-10 2.50E-10 1.10E-10 5.83E-10 4.20E-14 6.19E-15 1.41E-14 6.43E-14 7.94E-14 2.33E-13 2.33E-07 9.08E-07 2.29E-06 8.35E-04 1.14E-03 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 4.83E-11 3.91E-10 6.89E-10 2.45E-10 5.44E-10 1.29E-14 2.44E-14 5.12E-14 4.75E-15 1.15E-13 2.46E-13 2.24E-12 5.09E-12 5.65E-08 1.48E-07 7.85E-04 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.29E-12 2.45E-10 2.45E-10 6.25E-11 6.25E-11 2.80E-14 2.02E-13 1.27E-14 1.27E-14 5.08E-14 8.52E-14 8.52E-14 8.31E-13 1.87E-11 1.87E-11 1.43E-11 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.43E-12 3.58E-10 6.19E-11 1.02E-10 3.63E-10 3.06E-14 4.97E-14 3.41E-14 3.61E-15 2.93E-13 2.31E-12 1.61E-13 4.56E-12 2.55E-12 5.15E-07 2.48E-02 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 1.73E-11 2.62E-10 2.95E-10 2.85E-10 2.75E-10 3.22E-14 2.62E-14 2.71E-14 3.98E-14 4.14E-14 1.12E-13 1.49E-12 2.50E-12 2.76E-12 2.01E-08 1.78E-08 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.35E-12 4.33E-10 2.62E-10 1.10E-09 6.99E-10 1.47E-14 6.65E-14 2.64E-14 1.35E-14 6.65E-14 2.22E-13 2.79E-13 4.83E-13 4.51E-09 4.36E-10 1.61E-10 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 1.73E-11 2.72E-10 2.72E-10 2.85E-10 2.75E-10 3.22E-14 2.62E-14 2.00E-14 2.00E-14 4.14E-14 1.12E-13 2.08E-12 2.08E-12 2.76E-12 2.01E-08 1.78E-08 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 4.85E-12 2.63E-10 4.93E-10 4.85E-10 1.20E-10 1.35E-14 7.57E-14 1.33E-14 1.04E-13 1.45E-13 1.44E-12 5.71E-12 3.23E-12 9.52E-10 1.69E-07 2.29E-02 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 1.73E-11 2.95E-10 2.62E-10 2.85E-10 2.75E-10 3.22E-14 2.62E-14 3.98E-14 2.71E-14 4.14E-14 1.12E-13 2.50E-12 1.49E-12 2.76E-12 2.01E-08 1.78E-08 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 1.35E-12 3.54E-10 3.54E-10 9.10E-10 9.10E-10 1.47E-14 6.65E-14 2.02E-14 2.02E-14 6.65E-14 1.65E-13 1.65E-13 4.83E-13 9.05E-09 9.05E-09 1.61E-10 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 4.85E-12 2.63E-10 4.93E-10 4.85E-10 1.20E-10 1.35E-14 7.57E-14 1.33E-14 1.04E-13 1.45E-13 1.44E-12 5.71E-12 3.23E-12 9.52E-10 1.69E-07 2.29E-02 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 4.83E-11 3.91E-10 6.89E-10 2.45E-10 5.44E-10 1.29E-14 2.44E-14 5.12E-14 4.75E-15 1.15E-13 2.46E-13 2.24E-12 5.09E-12 5.65E-08 1.48E-07 7.85E-04 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.43E-12 3.58E-10 6.19E-11 1.02E-10 3.63E-10 3.06E-14 4.97E-14 3.41E-14 3.61E-15 2.93E-13 2.31E-12 1.61E-13 4.56E-12 2.55E-12 5.15E-07 2.48E-02 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 2.17E-11 2.32E-10 2.33E-10 5.20E-10 1.17E-10 1.44E-14 6.36E-16 3.56E-14 1.80E-14 4.36E-13 1.91E-12 1.27E-12 9.13E-13 1.80E-07 4.04E-06 8.50E-03 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.43E-12 3.58E-10 6.19E-11 1.02E-10 3.63E-10 3.06E-14 4.97E-14 3.41E-14 3.61E-15 2.93E-13 2.31E-12 1.61E-13 4.56E-12 2.55E-12 5.15E-07 2.48E-02 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 4.83E-11 3.91E-10 6.89E-10 2.45E-10 5.44E-10 1.29E-14 2.44E-14 5.12E-14 4.75E-15 1.15E-13 2.46E-13 2.24E-12 5.09E-12 5.65E-08 1.48E-07 7.85E-04 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 2.17E-11 2.32E-10 2.33E-10 5.20E-10 1.17E-10 1.44E-14 6.36E-16 3.56E-14 1.80E-14 4.36E-13 1.91E-12 1.27E-12 9.13E-13 1.80E-07 4.04E-06 8.50E-03 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 4.75E-12 2.21E-10 2.36E-10 1.72E-09 8.07E-10 9.88E-14 2.74E-15 5.78E-14 7.34E-14 5.01E-14 1.10E-12 1.21E-13 7.30E-11 3.34E-07 1.46E-05 4.68E-06 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 3.98E-11 6.58E-10 9.53E-10 3.90E-10 3.86E-10 1.54E-14 2.75E-15 4.65E-14 4.21E-14 9.89E-14 1.31E-13 5.02E-07 7.16E-07 5.01E-07 4.40E-04 5.07E-04 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 4.85E-12 2.63E-10 4.93E-10 4.85E-10 1.20E-10 1.35E-14 7.57E-14 1.33E-14 1.04E-13 1.45E-13 1.44E-12 5.71E-12 3.23E-12 9.52E-10 1.69E-07 2.29E-02 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 2.17E-11 2.32E-10 2.33E-10 5.20E-10 1.17E-10 1.44E-14 6.36E-16 3.56E-14 1.80E-14 4.36E-13 1.91E-12 1.27E-12 9.13E-13 1.80E-07 4.04E-06 8.50E-03 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 1.51E-10 6.78E-10 2.50E-10 5.81E-10 1.13E-10 4.20E-14 6.19E-15 6.40E-14 1.73E-14 7.94E-14 2.33E-13 8.99E-07 8.99E-08 2.29E-06 8.35E-04 1.14E-03 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 4.75E-12 2.30E-10 2.30E-10 1.36E-09 1.36E-09 9.88E-14 2.74E-15 1.06E-13 1.06E-13 5.01E-14 7.75E-13 7.75E-13 7.30E-11 3.34E-07 9.19E-06 9.18E-06 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 2.17E-11 2.32E-10 2.33E-10 5.20E-10 1.17E-10 1.44E-14 6.36E-16 3.56E-14 1.80E-14 4.36E-13 1.91E-12 1.27E-12 9.13E-13 1.80E-07 4.04E-06 8.50E-03 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 4.85E-12 2.63E-10 4.93E-10 4.85E-10 1.20E-10 1.35E-14 7.57E-14 1.33E-14 1.04E-13 1.45E-13 1.44E-12 5.71E-12 3.23E-12 9.52E-10 1.69E-07 2.29E-02 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.35E-12 4.33E-10 2.62E-10 1.10E-09 6.99E-10 1.47E-14 6.65E-14 2.64E-14 1.35E-14 6.65E-14 2.22E-13 2.79E-13 4.83E-13 4.51E-09 4.36E-10 1.61E-10 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 4.85E-12 2.63E-10 4.93E-10 4.85E-10 1.20E-10 1.35E-14 7.57E-14 1.33E-14 1.04E-13 1.45E-13 1.44E-12 5.71E-12 3.23E-12 9.52E-10 1.69E-07 2.29E-02 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 4 -42.384648187806 -1.485E-07 2.476E-02 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 6.43E-19 3.09E-12 3.09E-12 9.92E-13 4.77E-13 9.92E-13 1.59E-17 2.64E-17 1.59E-17 4.41E-18 8.17E-17 8.27E-17 8.17E-17 1.87E-16 2.97E-11 2.97E-11 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 2.25E-15 1.23E-12 2.23E-12 4.52E-12 5.45E-12 2.76E-18 2.37E-17 2.24E-18 4.15E-18 1.26E-17 9.30E-17 1.27E-16 2.71E-16 5.23E-12 5.50E-11 9.10E-13 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 4.65E-15 1.56E-12 1.29E-12 2.60E-12 8.36E-12 1.35E-17 4.39E-19 2.66E-17 9.91E-18 1.49E-17 5.01E-17 1.92E-15 3.49E-13 4.14E-09 1.08E-06 3.00E-06 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 2.25E-15 1.23E-12 2.23E-12 4.52E-12 5.45E-12 2.76E-18 2.37E-17 2.24E-18 4.15E-18 1.26E-17 9.30E-17 1.27E-16 2.71E-16 5.24E-12 5.50E-11 9.10E-13 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.13E-15 6.95E-13 6.95E-13 2.30E-13 2.30E-13 5.00E-18 8.34E-17 2.65E-18 2.65E-18 6.65E-18 4.61E-17 4.61E-17 6.22E-16 2.40E-14 2.40E-14 1.87E-13 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 3.68E-14 1.10E-12 9.70E-13 1.18E-12 1.25E-12 1.38E-17 7.85E-18 8.92E-18 9.21E-18 1.66E-17 5.74E-17 1.64E-15 4.13E-15 4.58E-15 2.03E-10 4.43E-10 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 1.93E-14 1.44E-12 1.55E-13 2.82E-13 9.28E-13 6.85E-18 1.16E-17 1.03E-17 7.44E-19 1.10E-16 3.31E-15 3.61E-17 6.82E-15 1.47E-15 6.01E-09 4.77E-03 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 7.24E-16 2.88E-13 2.88E-13 3.11E-12 3.11E-12 4.06E-18 2.97E-18 1.88E-19 1.88E-19 9.04E-17 2.41E-16 2.41E-16 5.49E-14 1.14E-10 1.71E-09 1.71E-09 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 1.00E-13 2.00E-12 1.23E-12 1.11E-12 1.83E-12 4.72E-18 6.32E-18 1.29E-17 6.99E-19 4.43E-17 1.04E-16 3.46E-15 1.21E-14 1.91E-09 6.96E-09 3.54E-05 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 3.62E-13 2.11E-12 2.05E-12 8.72E-13 2.92E-12 1.03E-17 8.21E-19 1.20E-17 2.35E-17 2.69E-17 2.38E-16 3.36E-09 2.61E-08 7.11E-08 9.21E-05 7.06E-05 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 1.00E-13 2.00E-12 1.23E-12 1.11E-12 1.83E-12 4.72E-18 6.32E-18 1.29E-17 6.99E-19 4.43E-17 1.04E-16 3.46E-15 1.21E-14 1.91E-09 6.96E-09 3.54E-05 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.13E-15 6.95E-13 6.95E-13 2.30E-13 2.30E-13 5.00E-18 8.34E-17 2.65E-18 2.65E-18 6.65E-18 4.61E-17 4.61E-17 6.22E-16 2.40E-14 2.40E-14 1.87E-13 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 1.93E-14 1.44E-12 1.55E-13 2.82E-13 9.28E-13 6.85E-18 1.16E-17 1.03E-17 7.44E-19 1.10E-16 3.31E-15 3.61E-17 6.82E-15 1.47E-15 6.01E-09 4.77E-03 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 3.68E-14 1.10E-12 9.70E-13 1.18E-12 1.25E-12 1.38E-17 7.85E-18 8.92E-18 9.21E-18 1.66E-17 5.74E-17 1.64E-15 4.13E-15 4.58E-15 2.03E-10 4.43E-10 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 2.25E-15 2.23E-12 1.23E-12 5.45E-12 4.52E-12 2.76E-18 2.37E-17 4.15E-18 2.24E-18 1.26E-17 1.27E-16 9.30E-17 2.71E-16 5.50E-11 5.23E-12 9.10E-13 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 3.68E-14 9.80E-13 9.80E-13 1.18E-12 1.25E-12 1.38E-17 7.85E-18 4.37E-18 4.36E-18 1.66E-17 5.74E-17 3.13E-15 3.13E-15 4.58E-15 2.03E-10 4.43E-10 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 7.45E-15 8.40E-13 1.68E-12 2.87E-12 7.61E-13 2.15E-18 3.09E-17 1.91E-18 2.24E-17 6.30E-17 1.93E-15 5.10E-15 4.04E-15 5.98E-12 6.83E-09 4.73E-03 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 3.68E-14 9.70E-13 1.10E-12 1.18E-12 1.25E-12 1.38E-17 7.85E-18 9.21E-18 8.92E-18 1.66E-17 5.74E-17 4.13E-15 1.64E-15 4.58E-15 2.03E-10 4.43E-10 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 2.25E-15 1.78E-12 1.78E-12 5.29E-12 5.29E-12 2.76E-18 2.37E-17 3.08E-18 3.08E-18 1.26E-17 6.37E-17 6.37E-17 2.71E-16 8.43E-11 8.43E-11 9.10E-13 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 7.45E-15 8.40E-13 1.68E-12 2.87E-12 7.61E-13 2.15E-18 3.09E-17 1.91E-18 2.24E-17 6.30E-17 1.93E-15 5.10E-15 4.04E-15 5.98E-12 6.83E-09 4.73E-03 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 1.00E-13 2.00E-12 1.23E-12 1.11E-12 1.83E-12 4.72E-18 6.32E-18 1.29E-17 6.99E-19 4.43E-17 1.04E-16 3.46E-15 1.21E-14 1.91E-09 6.96E-09 3.54E-05 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 1.93E-14 1.44E-12 1.55E-13 2.82E-13 9.28E-13 6.85E-18 1.16E-17 1.03E-17 7.44E-19 1.10E-16 3.31E-15 3.61E-17 6.82E-15 1.47E-15 6.01E-09 4.77E-03 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.65E-14 1.60E-12 7.45E-13 3.08E-12 3.00E-13 5.98E-18 9.70E-20 1.28E-17 7.02E-18 2.37E-16 3.45E-15 7.03E-16 5.16E-16 4.42E-09 6.29E-07 6.76E-03 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 1.93E-14 1.44E-12 1.55E-13 2.82E-13 9.28E-13 6.85E-18 1.16E-17 1.03E-17 7.44E-19 1.10E-16 3.31E-15 3.61E-17 6.82E-15 1.47E-15 6.01E-09 4.77E-03 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 1.00E-13 2.00E-12 1.23E-12 1.11E-12 1.83E-12 4.72E-18 6.32E-18 1.29E-17 6.99E-19 4.43E-17 1.04E-16 3.46E-15 1.21E-14 1.91E-09 6.96E-09 3.54E-05 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.65E-14 1.60E-12 7.45E-13 3.08E-12 3.00E-13 5.98E-18 9.70E-20 1.28E-17 7.02E-18 2.37E-16 3.45E-15 7.03E-16 5.16E-16 4.42E-09 6.29E-07 6.76E-03 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 4.65E-15 1.29E-12 1.56E-12 8.36E-12 2.60E-12 1.35E-17 4.39E-19 9.91E-18 2.66E-17 1.49E-17 1.92E-15 5.01E-17 3.49E-13 4.14E-09 3.00E-06 1.08E-06 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.29E-13 1.99E-12 4.16E-12 2.13E-12 2.09E-12 7.55E-18 3.67E-19 1.40E-17 1.36E-17 2.55E-17 7.50E-17 6.70E-09 2.57E-08 1.05E-08 4.63E-04 1.45E-04 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 7.45E-15 8.40E-13 1.68E-12 2.87E-12 7.61E-13 2.15E-18 3.09E-17 1.91E-18 2.24E-17 6.30E-17 1.93E-15 5.10E-15 4.04E-15 5.98E-12 6.83E-09 4.73E-03 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.65E-14 1.60E-12 7.45E-13 3.08E-12 3.00E-13 5.98E-18 9.70E-20 1.28E-17 7.02E-18 2.37E-16 3.45E-15 7.03E-16 5.16E-16 4.42E-09 6.29E-07 6.76E-03 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 3.62E-13 2.11E-12 2.05E-12 2.91E-12 9.13E-13 1.03E-17 8.21E-19 2.34E-17 1.42E-17 2.69E-17 2.38E-16 2.78E-08 2.87E-10 7.11E-08 9.21E-05 7.06E-05 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 4.65E-15 1.44E-12 1.44E-12 6.30E-12 6.30E-12 1.35E-17 4.39E-19 1.97E-17 1.98E-17 1.49E-17 1.01E-15 1.01E-15 3.49E-13 4.14E-09 1.97E-06 1.97E-06 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.65E-14 1.60E-12 7.45E-13 3.08E-12 3.00E-13 5.98E-18 9.70E-20 1.28E-17 7.02E-18 2.37E-16 3.45E-15 7.03E-16 5.16E-16 4.42E-09 6.29E-07 6.76E-03 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 7.45E-15 8.40E-13 1.68E-12 2.87E-12 7.61E-13 2.15E-18 3.09E-17 1.91E-18 2.24E-17 6.30E-17 1.93E-15 5.10E-15 4.04E-15 5.98E-12 6.83E-09 4.73E-03 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 2.25E-15 2.23E-12 1.23E-12 5.45E-12 4.52E-12 2.76E-18 2.37E-17 4.15E-18 2.24E-18 1.26E-17 1.27E-16 9.30E-17 2.71E-16 5.50E-11 5.23E-12 9.10E-13 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 7.45E-15 8.40E-13 1.68E-12 2.87E-12 7.61E-13 2.15E-18 3.09E-17 1.91E-18 2.24E-17 6.30E-17 1.93E-15 5.10E-15 4.04E-15 5.98E-12 6.83E-09 4.73E-03 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 5 -42.384648188451 -6.447E-10 6.764E-03 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.03E-14 1.03E-14 6.88E-15 3.84E-15 6.88E-15 5.30E-21 9.93E-21 5.30E-21 4.16E-21 4.09E-20 4.30E-20 4.08E-20 7.58E-20 3.89E-14 3.89E-14 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 2.28E-18 5.40E-15 9.55E-15 3.00E-14 2.86E-14 5.50E-21 1.28E-20 9.74E-21 2.64E-21 1.05E-20 9.03E-20 1.18E-19 3.23E-19 3.27E-14 3.39E-13 3.24E-15 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 4.76E-18 4.11E-15 4.14E-15 1.85E-14 5.03E-14 4.38E-21 1.04E-21 1.27E-20 9.09E-21 9.84E-21 7.88E-20 1.21E-18 7.68E-16 1.89E-10 3.73E-08 1.46E-07 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 2.28E-18 5.40E-15 9.55E-15 3.00E-14 2.86E-14 5.50E-21 1.28E-20 9.74E-21 2.64E-21 1.05E-20 9.03E-20 1.18E-19 3.23E-19 3.27E-14 3.39E-13 3.24E-15 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.75E-18 4.06E-15 4.06E-15 5.61E-16 5.61E-16 1.13E-21 1.66E-20 9.55E-21 9.55E-21 3.83E-21 3.00E-20 3.00E-20 4.72E-19 7.23E-17 7.23E-17 1.46E-16 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 6.06E-17 4.58E-15 3.69E-15 4.82E-15 4.27E-15 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 3.39E-20 1.76E-18 3.77E-18 5.02E-18 1.76E-12 2.02E-12 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 2.93E-17 7.16E-15 4.23E-16 6.91E-16 4.75E-15 1.45E-21 6.87E-21 4.76E-21 9.70E-21 1.57E-19 3.63E-18 5.93E-20 1.30E-17 3.53E-18 2.78E-10 3.44E-03 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 6.88E-19 1.92E-15 1.92E-15 1.73E-14 1.73E-14 5.20E-21 2.39E-21 8.02E-21 8.02E-21 7.58E-20 1.09E-19 1.09E-19 2.09E-17 7.60E-14 1.34E-12 1.34E-12 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.97E-16 6.82E-15 8.20E-15 3.46E-15 8.92E-15 8.33E-21 2.69E-21 6.55E-21 3.56E-21 4.26E-20 1.57E-19 3.58E-18 8.38E-18 1.28E-11 2.61E-11 2.21E-05 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 1.29E-15 1.11E-14 5.36E-15 2.20E-15 1.09E-14 4.55E-21 3.98E-21 3.53E-21 1.79E-20 2.31E-20 1.29E-19 1.11E-10 5.31E-10 2.12E-09 2.75E-05 3.28E-05 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.97E-16 6.82E-15 8.20E-15 3.46E-15 8.92E-15 8.33E-21 2.69E-21 6.55E-21 3.56E-21 4.26E-20 1.57E-19 3.58E-18 8.38E-18 1.28E-11 2.61E-11 2.21E-05 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.75E-18 4.06E-15 4.06E-15 5.61E-16 5.61E-16 1.13E-21 1.66E-20 9.55E-21 9.55E-21 3.83E-21 3.00E-20 3.00E-20 4.72E-19 7.23E-17 7.23E-17 1.46E-16 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 2.93E-17 7.16E-15 4.23E-16 6.91E-16 4.75E-15 1.45E-21 6.87E-21 4.76E-21 9.70E-21 1.57E-19 3.63E-18 5.93E-20 1.30E-17 3.53E-18 2.78E-10 3.44E-03 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 6.06E-17 4.58E-15 3.69E-15 4.82E-15 4.27E-15 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 3.39E-20 1.76E-18 3.77E-18 5.02E-18 1.76E-12 2.02E-12 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 2.28E-18 9.56E-15 5.40E-15 2.86E-14 3.00E-14 5.50E-21 1.28E-20 2.64E-21 9.74E-21 1.05E-20 1.18E-19 9.03E-20 3.23E-19 3.39E-13 3.27E-14 3.24E-15 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 6.06E-17 3.86E-15 3.86E-15 4.82E-15 4.27E-15 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 3.39E-20 3.08E-18 3.08E-18 5.02E-18 1.76E-12 2.02E-12 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 1.48E-17 3.51E-15 8.45E-15 1.26E-14 1.98E-15 4.23E-21 1.79E-20 8.81E-22 1.36E-20 5.81E-20 1.86E-18 9.04E-18 7.84E-18 3.60E-14 1.16E-10 3.26E-03 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 6.06E-17 3.69E-15 4.58E-15 4.82E-15 4.27E-15 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 3.39E-20 3.77E-18 1.76E-18 5.02E-18 1.76E-12 2.02E-12 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 2.28E-18 7.59E-15 7.59E-15 2.79E-14 2.79E-14 5.50E-21 1.28E-20 2.03E-21 2.03E-21 1.05E-20 7.54E-20 7.54E-20 3.23E-19 7.51E-13 7.51E-13 3.24E-15 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 1.48E-17 3.51E-15 8.45E-15 1.26E-14 1.98E-15 4.23E-21 1.79E-20 8.81E-22 1.36E-20 5.81E-20 1.86E-18 9.04E-18 7.84E-18 3.60E-14 1.16E-10 3.26E-03 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.97E-16 6.82E-15 8.20E-15 3.46E-15 8.92E-15 8.33E-21 2.69E-21 6.55E-21 3.56E-21 4.26E-20 1.57E-19 3.58E-18 8.38E-18 1.28E-11 2.61E-11 2.21E-05 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 2.93E-17 7.16E-15 4.23E-16 6.91E-16 4.75E-15 1.45E-21 6.87E-21 4.76E-21 9.70E-21 1.57E-19 3.63E-18 5.93E-20 1.30E-17 3.53E-18 2.78E-10 3.44E-03 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 9.76E-17 4.38E-15 4.00E-15 1.26E-14 8.34E-16 9.87E-21 1.06E-21 7.40E-21 5.42E-21 2.15E-19 3.60E-18 2.26E-18 8.83E-19 2.61E-10 8.28E-09 7.97E-04 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 2.93E-17 7.16E-15 4.23E-16 6.91E-16 4.75E-15 1.45E-21 6.87E-21 4.76E-21 9.70E-21 1.57E-19 3.63E-18 5.93E-20 1.30E-17 3.53E-18 2.78E-10 3.44E-03 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.97E-16 6.82E-15 8.20E-15 3.46E-15 8.92E-15 8.33E-21 2.69E-21 6.55E-21 3.56E-21 4.26E-20 1.57E-19 3.58E-18 8.38E-18 1.28E-11 2.61E-11 2.21E-05 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 9.76E-17 4.38E-15 4.00E-15 1.26E-14 8.34E-16 9.87E-21 1.06E-21 7.40E-21 5.42E-21 2.15E-19 3.60E-18 2.26E-18 8.83E-19 2.61E-10 8.28E-09 7.97E-04 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 4.76E-18 4.14E-15 4.11E-15 5.03E-14 1.85E-14 4.38E-21 1.04E-21 9.10E-21 1.27E-20 9.84E-21 1.21E-18 7.89E-20 7.68E-16 1.89E-10 1.46E-07 3.72E-08 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.85E-16 9.98E-15 2.64E-14 7.55E-15 7.33E-15 1.67E-21 2.20E-21 1.27E-20 1.17E-20 2.25E-20 7.12E-20 2.24E-10 3.78E-10 5.86E-10 1.32E-05 9.46E-06 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 1.48E-17 3.51E-15 8.45E-15 1.26E-14 1.98E-15 4.23E-21 1.79E-20 8.81E-22 1.36E-20 5.81E-20 1.86E-18 9.04E-18 7.84E-18 3.60E-14 1.16E-10 3.26E-03 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 9.76E-17 4.38E-15 4.00E-15 1.26E-14 8.34E-16 9.87E-21 1.06E-21 7.40E-21 5.42E-21 2.15E-19 3.60E-18 2.26E-18 8.83E-19 2.61E-10 8.28E-09 7.97E-04 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 1.29E-15 1.11E-14 5.36E-15 1.08E-14 2.42E-15 4.55E-21 3.98E-21 1.78E-20 3.73E-21 2.31E-20 1.29E-19 5.15E-10 1.85E-11 2.12E-09 2.75E-05 3.28E-05 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 4.76E-18 4.14E-15 4.14E-15 4.08E-14 4.08E-14 4.38E-21 1.04E-21 1.27E-20 1.27E-20 9.84E-21 7.65E-19 7.65E-19 7.68E-16 1.89E-10 8.27E-08 8.26E-08 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 9.76E-17 4.38E-15 4.00E-15 1.26E-14 8.34E-16 9.87E-21 1.06E-21 7.40E-21 5.42E-21 2.15E-19 3.60E-18 2.26E-18 8.83E-19 2.61E-10 8.28E-09 7.97E-04 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 1.48E-17 3.51E-15 8.45E-15 1.26E-14 1.98E-15 4.23E-21 1.79E-20 8.81E-22 1.36E-20 5.81E-20 1.86E-18 9.04E-18 7.84E-18 3.60E-14 1.16E-10 3.26E-03 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 2.28E-18 9.56E-15 5.40E-15 2.86E-14 3.00E-14 5.50E-21 1.28E-20 2.64E-21 9.74E-21 1.05E-20 1.18E-19 9.03E-20 3.23E-19 3.39E-13 3.27E-14 3.24E-15 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 1.48E-17 3.51E-15 8.45E-15 1.26E-14 1.98E-15 4.23E-21 1.79E-20 8.81E-22 1.36E-20 5.81E-20 1.86E-18 9.04E-18 7.84E-18 3.60E-14 1.16E-10 3.26E-03 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 6 -42.384648188454 -3.055E-12 3.440E-03 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 7.48E-17 7.48E-17 1.41E-17 6.31E-18 1.41E-17 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 1.05E-15 1.05E-15 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 2.84E-17 5.31E-17 2.12E-16 1.53E-16 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 3.63E-16 4.27E-15 2.11E-17 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.02E-17 2.68E-17 6.80E-17 2.73E-16 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 3.96E-18 2.40E-12 9.23E-09 3.06E-08 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 2.84E-17 5.31E-17 2.12E-16 1.53E-16 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 3.63E-16 4.27E-15 2.11E-17 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 1.27E-17 1.27E-17 2.37E-18 2.37E-18 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 9.77E-20 9.77E-20 2.40E-18 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 1.58E-19 2.08E-17 1.32E-17 2.19E-17 2.10E-17 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.23E-14 6.89E-14 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 9.38E-20 3.50E-17 1.14E-18 2.14E-18 1.35E-17 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 1.97E-20 2.02E-21 3.37E-12 7.04E-04 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 8.38E-18 8.38E-18 5.95E-17 5.95E-17 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 1.56E-19 7.43E-15 2.64E-13 2.64E-13 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.74E-19 3.89E-17 1.90E-17 1.75E-17 3.30E-17 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 2.25E-20 4.80E-13 1.53E-12 1.04E-06 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 3.28E-18 4.04E-17 5.64E-17 1.93E-17 5.99E-17 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 2.05E-12 1.55E-11 9.55E-11 3.24E-06 2.15E-06 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.74E-19 3.89E-17 1.90E-17 1.75E-17 3.30E-17 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 2.25E-20 4.80E-13 1.53E-12 1.04E-06 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 1.27E-17 1.27E-17 2.37E-18 2.37E-18 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 9.77E-20 9.77E-20 2.40E-18 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 9.38E-20 3.50E-17 1.14E-18 2.14E-18 1.35E-17 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 1.97E-20 2.02E-21 3.37E-12 7.04E-04 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 1.58E-19 2.08E-17 1.32E-17 2.19E-17 2.10E-17 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.23E-14 6.89E-14 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 5.31E-17 2.84E-17 1.53E-16 2.12E-16 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 4.27E-15 3.63E-16 2.11E-17 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 1.58E-19 1.50E-17 1.50E-17 2.19E-17 2.10E-17 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 2.23E-14 6.89E-14 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 2.90E-20 1.33E-17 3.20E-17 8.48E-17 1.49E-17 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 1.06E-20 2.38E-16 4.86E-12 7.16E-04 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 1.58E-19 1.32E-17 2.08E-17 2.19E-17 2.10E-17 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.23E-14 6.89E-14 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 4.18E-17 4.18E-17 1.77E-16 1.77E-16 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 8.20E-15 8.20E-15 2.11E-17 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 2.90E-20 1.33E-17 3.20E-17 8.48E-17 1.49E-17 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 1.06E-20 2.38E-16 4.86E-12 7.16E-04 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.74E-19 3.89E-17 1.90E-17 1.75E-17 3.30E-17 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 2.25E-20 4.80E-13 1.53E-12 1.04E-06 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 9.38E-20 3.50E-17 1.14E-18 2.14E-18 1.35E-17 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 1.97E-20 2.02E-21 3.37E-12 7.04E-04 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 2.24E-19 3.31E-17 1.66E-17 8.26E-17 2.58E-18 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 7.23E-12 1.32E-09 6.52E-04 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 9.38E-20 3.50E-17 1.14E-18 2.14E-18 1.35E-17 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 1.97E-20 2.02E-21 3.37E-12 7.04E-04 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 6.74E-19 3.89E-17 1.90E-17 1.75E-17 3.30E-17 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 2.25E-20 4.80E-13 1.53E-12 1.04E-06 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 2.24E-19 3.31E-17 1.66E-17 8.26E-17 2.58E-18 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 7.23E-12 1.32E-09 6.52E-04 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 2.68E-17 3.02E-17 2.73E-16 6.79E-17 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 3.96E-18 2.40E-12 3.06E-08 9.23E-09 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 1.97E-18 3.34E-17 1.29E-16 4.71E-17 4.49E-17 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 3.24E-12 1.44E-11 1.41E-11 1.28E-05 2.84E-06 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 2.90E-20 1.33E-17 3.20E-17 8.48E-17 1.49E-17 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 1.06E-20 2.38E-16 4.86E-12 7.16E-04 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 2.24E-19 3.31E-17 1.66E-17 8.26E-17 2.58E-18 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 7.23E-12 1.32E-09 6.52E-04 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 3.28E-18 4.04E-17 5.64E-17 5.92E-17 2.24E-17 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 1.63E-11 8.39E-14 9.55E-11 3.24E-06 2.15E-06 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 2.89E-17 2.89E-17 2.13E-16 2.14E-16 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 3.96E-18 2.40E-12 1.83E-08 1.83E-08 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 2.24E-19 3.31E-17 1.66E-17 8.26E-17 2.58E-18 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 7.23E-12 1.32E-09 6.52E-04 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 2.90E-20 1.33E-17 3.20E-17 8.48E-17 1.49E-17 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 1.06E-20 2.38E-16 4.86E-12 7.16E-04 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 5.31E-17 2.84E-17 1.53E-16 2.12E-16 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 4.27E-15 3.63E-16 2.11E-17 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 2.90E-20 1.33E-17 3.20E-17 8.48E-17 1.49E-17 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 1.06E-20 2.38E-16 4.86E-12 7.16E-04 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 7 -42.384648188454 -3.553E-14 7.164E-04 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 2.57E-19 2.57E-19 9.86E-20 5.21E-20 9.86E-20 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 1.22E-18 1.22E-18 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 1.27E-19 2.33E-19 1.46E-18 8.14E-19 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.40E-18 2.63E-17 7.72E-20 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 8.37E-20 8.98E-20 4.90E-19 1.67E-18 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 1.12E-13 3.41E-10 1.60E-09 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 1.27E-19 2.33E-19 1.46E-18 8.14E-19 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.39E-18 2.63E-17 7.72E-20 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 7.54E-20 7.54E-20 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.83E-20 5.15E-20 9.23E-20 7.45E-20 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.11E-16 3.11E-16 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 1.89E-19 3.15E-21 5.34E-21 7.07E-20 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.93E-13 5.62E-04 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 5.77E-20 5.77E-20 3.45E-19 3.45E-19 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 5.59E-18 2.25E-16 2.25E-16 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 1.37E-19 1.34E-19 5.87E-20 1.66E-19 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.46E-15 6.07E-15 6.79E-07 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 1.30E-20 2.30E-19 1.56E-19 5.11E-20 2.38E-19 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 6.66E-14 3.61E-13 3.32E-12 9.95E-07 1.03E-06 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 1.37E-19 1.34E-19 5.87E-20 1.66E-19 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.46E-15 6.07E-15 6.79E-07 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 7.54E-20 7.54E-20 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 1.89E-19 3.15E-21 5.34E-21 7.07E-20 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.93E-13 5.62E-04 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.83E-20 5.15E-20 9.23E-20 7.45E-20 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.11E-16 3.11E-16 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 2.33E-19 1.27E-19 8.14E-19 1.46E-18 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.63E-17 2.40E-18 7.72E-20 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 6.08E-20 6.08E-20 9.23E-20 7.45E-20 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 2.11E-16 3.11E-16 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.92E-20 1.67E-19 3.87E-19 4.07E-20 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.56E-18 8.74E-14 5.10E-04 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 5.15E-20 8.83E-20 9.23E-20 7.45E-20 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.11E-16 3.11E-16 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 1.82E-19 1.82E-19 9.54E-19 9.54E-19 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.37E-17 7.38E-17 7.72E-20 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.92E-20 1.67E-19 3.87E-19 4.07E-20 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.56E-18 8.74E-14 5.10E-04 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 1.37E-19 1.34E-19 5.87E-20 1.66E-19 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.46E-15 6.07E-15 6.79E-07 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 1.89E-19 3.15E-21 5.34E-21 7.07E-20 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.93E-13 5.62E-04 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 9.46E-20 9.29E-20 3.54E-19 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 4.55E-13 1.79E-11 8.40E-05 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 1.89E-19 3.15E-21 5.34E-21 7.07E-20 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.93E-13 5.62E-04 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 1.37E-19 1.34E-19 5.87E-20 1.66E-19 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.46E-15 6.07E-15 6.79E-07 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 9.46E-20 9.29E-20 3.54E-19 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 4.55E-13 1.79E-11 8.40E-05 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 8.98E-20 8.37E-20 1.67E-18 4.90E-19 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 1.12E-13 1.60E-09 3.40E-10 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 1.73E-19 8.36E-19 1.81E-19 1.66E-19 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 1.21E-13 2.41E-13 7.88E-13 3.98E-07 2.43E-07 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.92E-20 1.67E-19 3.87E-19 4.07E-20 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.56E-18 8.74E-14 5.10E-04 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 9.46E-20 9.29E-20 3.54E-19 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 4.55E-13 1.79E-11 8.40E-05 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 1.30E-20 2.30E-19 1.56E-19 2.33E-19 6.72E-20 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 3.44E-13 5.00E-15 3.32E-12 9.95E-07 1.03E-06 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 8.69E-20 8.69E-20 1.40E-18 1.40E-18 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 1.12E-13 8.12E-10 8.12E-10 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 9.46E-20 9.29E-20 3.54E-19 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 4.55E-13 1.79E-11 8.40E-05 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.92E-20 1.67E-19 3.87E-19 4.07E-20 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.56E-18 8.74E-14 5.10E-04 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 2.33E-19 1.27E-19 8.14E-19 1.46E-18 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.63E-17 2.40E-18 7.72E-20 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.92E-20 1.67E-19 3.87E-19 4.07E-20 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.56E-18 8.74E-14 5.10E-04 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 8 -42.384648188454 -4.263E-14 5.618E-04 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 3.94E-20 3.94E-20 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 1.07E-20 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.77E-20 3.41E-19 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 1.45E-15 8.92E-11 3.37E-10 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 1.07E-20 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.77E-20 3.41E-19 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.03E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.84E-18 1.08E-17 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.44E-15 1.18E-04 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 5.68E-19 4.59E-17 4.59E-17 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.31E-16 4.11E-16 3.35E-08 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 1.30E-15 1.14E-14 1.55E-13 1.19E-07 6.88E-08 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.31E-16 4.11E-16 3.35E-08 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.44E-15 1.18E-04 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.84E-18 1.08E-17 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 1.07E-20 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 3.41E-19 2.78E-20 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 2.84E-18 1.08E-17 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.03E-20 3.85E-15 1.17E-04 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.84E-18 1.08E-17 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 8.50E-19 8.50E-19 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.03E-20 3.85E-15 1.17E-04 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.31E-16 4.11E-16 3.35E-08 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.44E-15 1.18E-04 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.35E-14 2.80E-12 7.30E-05 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.44E-15 1.18E-04 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.31E-16 4.11E-16 3.35E-08 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.35E-14 2.80E-12 7.30E-05 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 1.45E-15 3.37E-10 8.92E-11 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 1.91E-15 9.11E-15 2.01E-14 3.73E-07 6.00E-08 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.03E-20 3.85E-15 1.17E-04 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.35E-14 2.80E-12 7.30E-05 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 1.16E-14 2.69E-17 1.55E-13 1.19E-07 6.88E-08 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 1.45E-15 1.83E-10 1.83E-10 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.35E-14 2.80E-12 7.30E-05 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.03E-20 3.85E-15 1.17E-04 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 1.07E-20 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 3.41E-19 2.78E-20 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.03E-20 3.85E-15 1.17E-04 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 9 -42.384648188454 4.263E-14 1.178E-04 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 6.70E-17 3.32E-12 1.78E-11 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.03E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.76E-20 4.90E-20 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.48E-16 9.90E-05 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 4.14E-20 4.14E-20 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.02E-18 1.57E-18 2.19E-08 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 4.32E-17 2.67E-16 5.70E-15 3.70E-08 3.40E-08 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.02E-18 1.57E-18 2.19E-08 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.48E-16 9.90E-05 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 2.76E-20 4.90E-20 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 2.76E-20 4.90E-20 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 6.65E-17 8.57E-05 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.76E-20 4.90E-20 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 6.65E-17 8.57E-05 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.02E-18 1.57E-18 2.19E-08 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.48E-16 9.90E-05 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 8.87E-16 3.89E-14 9.01E-06 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.48E-16 9.90E-05 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.02E-18 1.57E-18 2.19E-08 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 8.87E-16 3.89E-14 9.01E-06 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 6.70E-17 1.78E-11 3.32E-12 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 7.14E-17 1.71E-16 1.12E-15 1.22E-08 5.16E-09 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 6.65E-17 8.57E-05 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 8.87E-16 3.89E-14 9.01E-06 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 2.51E-16 1.53E-18 5.70E-15 3.70E-08 3.40E-08 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 6.70E-17 8.05E-12 8.05E-12 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 8.87E-16 3.89E-14 9.01E-06 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 6.65E-17 8.57E-05 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 6.65E-17 8.57E-05 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 10 -42.384648188454 0.000E+00 9.902E-05 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 9.16E-19 9.07E-13 3.76E-12 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.02E-18 2.09E-05 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.77E-20 1.34E-19 1.11E-09 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 8.64E-19 8.84E-18 2.65E-16 4.46E-09 2.26E-09 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.77E-20 1.34E-19 1.11E-09 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.02E-18 2.09E-05 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 3.01E-18 1.99E-05 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 3.01E-18 1.99E-05 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.77E-20 1.34E-19 1.11E-09 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.02E-18 2.09E-05 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 2.71E-17 5.96E-15 9.59E-06 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.02E-18 2.09E-05 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.77E-20 1.34E-19 1.11E-09 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 2.71E-17 5.96E-15 9.59E-06 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 9.16E-19 3.76E-12 9.07E-13 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 1.17E-18 6.63E-18 2.94E-17 1.11E-08 1.32E-09 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 3.01E-18 1.99E-05 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 2.71E-17 5.96E-15 9.59E-06 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 8.80E-18 9.00E-21 2.65E-16 4.46E-09 2.26E-09 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 9.16E-19 1.86E-12 1.86E-12 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 2.71E-17 5.96E-15 9.59E-06 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 3.01E-18 1.99E-05 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 3.01E-18 1.99E-05 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 11 -42.384648188454 0.000E+00 2.092E-05 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 4.11E-20 3.42E-14 1.99E-13 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.15E-19 1.79E-05 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 7.25E-10 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 2.89E-20 2.06E-19 1.04E-17 1.39E-09 1.16E-09 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 7.25E-10 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.15E-19 1.79E-05 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 4.97E-20 1.49E-05 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 4.97E-20 1.49E-05 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 7.25E-10 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.15E-19 1.79E-05 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.82E-18 8.52E-17 9.38E-07 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.15E-19 1.79E-05 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 7.25E-10 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.82E-18 8.52E-17 9.38E-07 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 4.11E-20 1.99E-13 3.42E-14 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.43E-20 1.27E-19 1.66E-18 3.78E-10 1.14E-10 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 4.97E-20 1.49E-05 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.82E-18 8.52E-17 9.38E-07 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 1.91E-19 9.00E-21 1.04E-17 1.39E-09 1.16E-09 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 4.11E-20 8.05E-14 8.04E-14 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.82E-18 8.52E-17 9.38E-07 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 4.97E-20 1.49E-05 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 4.97E-20 1.49E-05 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 12 -42.384648188454 0.000E+00 1.793E-05 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.39E-15 4.21E-14 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.03E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.80E-06 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.72E-11 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 4.69E-19 1.69E-10 7.58E-11 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.72E-11 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.80E-06 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.51E-06 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.51E-06 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.72E-11 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.80E-06 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 5.62E-20 1.28E-17 1.05E-06 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.80E-06 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.72E-11 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 5.62E-20 1.28E-17 1.05E-06 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 4.21E-14 9.39E-15 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 4.40E-20 3.37E-10 3.01E-11 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.51E-06 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 5.62E-20 1.28E-17 1.05E-06 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 4.69E-19 1.69E-10 7.58E-11 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 1.92E-14 1.92E-14 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 5.62E-20 1.28E-17 1.05E-06 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.51E-06 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.51E-06 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 13 -42.384648188454 0.000E+00 3.802E-06 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 3.74E-16 2.22E-15 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.03E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.28E-06 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.43E-11 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 1.94E-20 5.31E-11 4.13E-11 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.43E-11 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.28E-06 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.65E-06 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.65E-06 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.43E-11 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.28E-06 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 1.88E-19 9.72E-08 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.28E-06 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.43E-11 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 1.88E-19 9.72E-08 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 2.22E-15 3.74E-16 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 1.19E-11 2.59E-12 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.65E-06 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 1.88E-19 9.72E-08 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 1.94E-20 5.31E-11 4.13E-11 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 8.13E-16 8.12E-16 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 1.88E-19 9.72E-08 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.65E-06 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.65E-06 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 14 -42.384648188454 0.000E+00 3.275E-06 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.72E-17 4.71E-16 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.97E-07 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.25E-12 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 6.50E-12 2.58E-12 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.25E-12 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.97E-07 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.27E-07 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.27E-07 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.25E-12 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.97E-07 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 2.79E-20 1.08E-07 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.97E-07 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.25E-12 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 2.79E-20 1.08E-07 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 4.72E-16 9.72E-17 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 1.01E-11 6.96E-13 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.27E-07 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 2.79E-20 1.08E-07 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.50E-12 2.58E-12 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 2.01E-16 2.01E-16 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 2.79E-20 1.08E-07 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.27E-07 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.27E-07 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 15 -42.384648188454 0.000E+00 6.966E-07 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 4.25E-18 2.48E-17 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.03E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.00E-07 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 8.22E-13 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 2.06E-12 1.55E-12 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 8.22E-13 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.00E-07 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.77E-07 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.77E-07 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 8.22E-13 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.00E-07 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.01E-08 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.00E-07 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 8.22E-13 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.01E-08 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 2.48E-17 4.25E-18 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 4.23E-13 6.04E-14 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.77E-07 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.01E-08 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 2.06E-12 1.55E-12 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 8.32E-18 8.32E-18 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.01E-08 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.77E-07 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.77E-07 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 16 -42.384648188454 0.000E+00 6.004E-07 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.93E-19 5.28E-18 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.28E-07 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.26E-14 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 2.36E-13 8.93E-14 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.26E-14 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.28E-07 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.13E-07 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.13E-07 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.26E-14 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.28E-07 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.12E-08 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.28E-07 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.26E-14 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.12E-08 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 5.29E-18 9.93E-19 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 2.02E-13 1.64E-14 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.13E-07 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.12E-08 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 2.50E-13 8.93E-14 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 2.12E-18 2.12E-18 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.12E-08 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.13E-07 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.13E-07 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 17 -42.384648188454 0.000E+00 1.280E-07 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 4.61E-20 2.77E-19 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.03E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.10E-07 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.80E-14 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 9.46E-14 5.95E-14 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.80E-14 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.10E-07 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.63E-08 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.63E-08 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.80E-14 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.10E-07 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.05E-09 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.10E-07 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.80E-14 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.05E-09 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 2.77E-19 4.61E-20 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 1.81E-14 1.43E-15 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.63E-08 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.05E-09 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 8.38E-14 5.95E-14 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 8.65E-20 8.65E-20 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.05E-09 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.63E-08 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.63E-08 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 18 -42.384648188454 1.421E-14 1.102E-07 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 1.01E-20 5.92E-20 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.03E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.36E-08 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.45E-15 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 7.54E-15 3.13E-15 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.45E-15 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.36E-08 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.06E-08 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.06E-08 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.45E-15 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.36E-08 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.16E-09 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.36E-08 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.45E-15 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.16E-09 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 5.92E-20 1.01E-20 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 1.02E-14 3.89E-16 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.06E-08 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.16E-09 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 7.54E-15 3.13E-15 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 2.26E-20 2.26E-20 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.16E-09 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.06E-08 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.06E-08 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 19 -42.384648188454 0.000E+00 2.356E-08 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.03E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.03E-08 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.56E-16 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 4.37E-15 2.23E-15 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.56E-16 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.03E-08 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.57E-08 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.57E-08 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.56E-16 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.03E-08 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.09E-10 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.03E-08 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.56E-16 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.09E-10 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 6.76E-16 3.42E-17 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.57E-08 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.09E-10 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 4.47E-15 2.23E-15 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.09E-10 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.57E-08 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.57E-08 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 20 -42.384648188454 0.000E+00 2.026E-08 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.03E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.34E-09 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.97E-17 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 3.46E-16 1.12E-16 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.97E-17 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.34E-09 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.75E-09 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.75E-09 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.97E-17 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.34E-09 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.20E-10 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.34E-09 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.97E-17 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.20E-10 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 4.29E-16 9.32E-18 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.75E-09 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.20E-10 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 4.09E-16 1.12E-16 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.20E-10 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.75E-09 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.75E-09 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 21 -42.384648188454 -1.421E-14 4.338E-09 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.72E-09 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.28E-17 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 2.04E-16 8.31E-17 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.28E-17 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.72E-09 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.86E-09 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.86E-09 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.28E-17 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.72E-09 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.14E-11 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.72E-09 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.28E-17 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.14E-11 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 2.44E-17 8.29E-19 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.86E-09 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.14E-11 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 2.00E-16 8.30E-17 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.14E-11 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.86E-09 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.86E-09 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 22 -42.384648188454 0.000E+00 3.724E-09 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.99E-10 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.71E-18 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 1.62E-17 4.07E-18 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.71E-18 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.99E-10 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.86E-10 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.86E-10 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.71E-18 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.99E-10 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.25E-11 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.99E-10 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.71E-18 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.25E-11 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 1.54E-17 2.26E-19 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.86E-10 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.25E-11 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 1.84E-17 4.12E-18 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.25E-11 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.86E-10 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.86E-10 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 23 -42.384648188454 2.132E-14 7.989E-10 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.03E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.85E-10 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.13E-18 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 9.48E-18 3.13E-18 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.13E-18 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.85E-10 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.23E-10 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.23E-10 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.13E-18 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.85E-10 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.19E-12 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.85E-10 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.13E-18 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.19E-12 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 8.78E-19 2.35E-20 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.23E-10 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.19E-12 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 9.01E-18 3.14E-18 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.19E-12 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.23E-10 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.23E-10 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 24 -42.384648188454 0.000E+00 6.849E-10 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.09E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.47E-10 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 5.88E-20 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 7.66E-19 1.52E-19 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 5.88E-20 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.47E-10 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.25E-10 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.25E-10 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 5.88E-20 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.47E-10 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-12 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.47E-10 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 5.88E-20 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-12 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 5.51E-19 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.25E-10 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-12 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 8.26E-19 1.67E-19 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-12 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.25E-10 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.25E-10 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 25 -42.384648188454 -7.105E-15 1.472E-10 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.26E-10 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.89E-20 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 4.39E-19 1.33E-19 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.89E-20 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.26E-10 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 9.57E-11 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 9.57E-11 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.89E-20 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.26E-10 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.24E-13 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.26E-10 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.89E-20 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.24E-13 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 3.15E-20 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 9.57E-11 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.24E-13 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 4.05E-19 1.57E-19 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.24E-13 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 9.57E-11 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 9.57E-11 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 26 -42.384648188454 0.000E+00 1.260E-10 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.71E-11 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 3.68E-20 9.05E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.71E-11 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.30E-11 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.30E-11 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.71E-11 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-13 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.71E-11 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-13 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 1.97E-20 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.30E-11 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-13 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 3.72E-20 2.02E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-13 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.30E-11 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.30E-11 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 27 -42.384648188454 0.000E+00 2.711E-11 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.32E-11 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 2.02E-20 9.05E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.32E-11 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.75E-11 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.75E-11 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.32E-11 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-14 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.32E-11 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-14 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 6.04E-21 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.75E-11 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-14 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 1.82E-20 5.50E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-14 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.75E-11 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.75E-11 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 28 -42.384648188454 1.421E-14 2.319E-11 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.00E-12 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 6.62E-21 9.05E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.00E-12 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.21E-12 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.21E-12 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.00E-12 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.40E-14 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.00E-12 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.40E-14 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 6.04E-21 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.21E-12 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.40E-14 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.00E-21 1.66E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.40E-14 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.21E-12 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.21E-12 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 29 -42.384648188454 -7.105E-15 4.996E-12 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.27E-12 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 6.62E-21 9.05E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.27E-12 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.21E-12 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.21E-12 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.27E-12 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-15 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.27E-12 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-15 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 6.04E-21 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.21E-12 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-15 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.00E-21 5.25E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-15 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.21E-12 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.21E-12 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 30 -42.384648188454 7.105E-15 4.268E-12 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.21E-13 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 6.62E-21 9.05E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.21E-13 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 7.71E-13 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 7.71E-13 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.21E-13 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.46E-15 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.21E-13 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.46E-15 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 6.04E-21 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 7.71E-13 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.46E-15 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.00E-21 1.68E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.46E-15 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 7.71E-13 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 7.71E-13 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 31 -42.384648188454 -7.105E-15 9.205E-13 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.86E-13 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 6.62E-21 9.05E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.86E-13 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.88E-13 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.88E-13 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.86E-13 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.41E-16 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.86E-13 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.41E-16 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 6.04E-21 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.88E-13 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.41E-16 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.00E-21 5.28E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.41E-16 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.88E-13 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.88E-13 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 32 -42.384648188454 0.000E+00 7.858E-13 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.70E-13 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 6.62E-21 9.05E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.70E-13 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.41E-13 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.41E-13 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.70E-13 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.52E-16 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.70E-13 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.52E-16 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 6.04E-21 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.41E-13 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.52E-16 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.00E-21 1.69E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.52E-16 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.41E-13 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.41E-13 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 33 -42.384648188454 0.000E+00 1.696E-13 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.45E-13 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 6.62E-21 9.05E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.45E-13 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.08E-13 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.08E-13 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.45E-13 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.48E-17 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.45E-13 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.48E-17 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 6.04E-21 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.08E-13 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.48E-17 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.00E-21 5.30E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.48E-17 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.08E-13 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.08E-13 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 34 -42.384648188454 0.000E+00 1.447E-13 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.13E-14 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 6.62E-21 9.05E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.13E-14 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.59E-14 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.59E-14 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.13E-14 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.59E-17 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.13E-14 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.59E-17 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 6.04E-21 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.59E-14 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.59E-17 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.00E-21 1.70E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.59E-17 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.59E-14 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.59E-14 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 35 -42.384648188454 0.000E+00 3.126E-14 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.66E-14 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 6.62E-21 9.05E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.66E-14 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.98E-14 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.98E-14 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.66E-14 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.55E-18 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.66E-14 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.55E-18 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 6.04E-21 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.98E-14 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.55E-18 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.00E-21 5.32E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.55E-18 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.98E-14 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.98E-14 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 36 -42.384648188454 7.105E-15 2.665E-14 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.76E-15 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 6.62E-21 9.05E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.76E-15 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.75E-15 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.75E-15 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.76E-15 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.66E-18 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.76E-15 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.66E-18 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 6.04E-21 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.75E-15 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.66E-18 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.00E-21 1.70E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.66E-18 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.75E-15 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.75E-15 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 37 -42.384648188454 -7.105E-15 5.760E-15 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.91E-15 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 6.62E-21 9.05E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.91E-15 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.62E-15 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.62E-15 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.91E-15 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.63E-19 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.91E-15 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.63E-19 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 6.04E-21 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.62E-15 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.63E-19 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.00E-21 5.34E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.63E-19 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.62E-15 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.62E-15 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 38 -42.384648188454 0.000E+00 4.908E-15 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.06E-15 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 6.62E-21 9.05E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.03E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.06E-15 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.70E-16 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.70E-16 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.06E-15 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.74E-19 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.06E-15 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.74E-19 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 6.04E-21 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.70E-16 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.74E-19 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.00E-21 1.70E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.74E-19 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.70E-16 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.70E-16 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 39 -42.384648188454 7.105E-15 1.062E-15 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 5.03E-21 2.23E-21 5.03E-21 5.30E-21 9.93E-21 5.30E-21 4.16E-21 7.48E-21 2.38E-21 7.48E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.17E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.66E-21 3.43E-21 9.21E-21 9.61E-21 4.38E-21 1.04E-21 1.98E-21 9.10E-21 9.84E-21 1.70E-21 2.21E-21 9.06E-21 5.47E-21 9.31E-21 3.10E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.49E-21 6.45E-21 3.31E-21 4.52E-21 5.50E-21 1.87E-21 9.74E-21 2.64E-21 1.61E-21 2.04E-21 3.45E-21 6.35E-21 2.16E-21 2.10E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.04E-16 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.39E-21 7.24E-21 4.55E-21 3.98E-21 3.53E-21 2.50E-21 5.14E-21 9.36E-21 3.15E-21 7.13E-21 5.19E-21 6.62E-21 9.05E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.04E-16 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 8.07E-21 4.51E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.54E-21 6.05E-21 9.23E-21 8.37E-21 2.37E-21 6.36E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.64E-16 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 5.11E-21 5.11E-21 6.24E-21 6.24E-21 5.50E-21 1.87E-21 2.03E-21 2.03E-21 1.61E-21 1.84E-21 1.84E-21 6.35E-21 7.56E-21 7.57E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.64E-16 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.04E-16 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.71E-20 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.04E-16 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.71E-20 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.55E-21 3.43E-21 3.66E-21 9.61E-21 9.21E-21 4.38E-21 1.04E-21 9.10E-21 1.98E-21 9.84E-21 2.21E-21 1.70E-21 9.06E-21 5.47E-21 3.10E-21 9.31E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.00E-21 5.38E-21 1.67E-21 2.20E-21 1.78E-21 1.67E-21 4.55E-21 4.01E-21 4.31E-21 5.01E-21 2.54E-21 6.04E-21 9.19E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.64E-16 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.71E-20 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.00E-21 5.36E-20 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.59E-21 3.59E-21 7.81E-21 7.81E-21 4.38E-21 1.04E-21 1.51E-21 1.51E-21 9.84E-21 1.05E-21 1.05E-21 9.06E-21 5.47E-21 6.31E-21 6.31E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.71E-20 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.64E-16 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.96E-21 6.45E-21 3.49E-21 4.52E-21 3.31E-21 5.50E-21 1.87E-21 2.64E-21 9.74E-21 1.61E-21 3.45E-21 2.04E-21 6.35E-21 2.10E-21 2.17E-21 7.61E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.64E-16 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 40 -42.384648188454 0.000E+00 9.040E-16 0.000E+00 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; maximum residual= 9.040E-16 exceeds tolwfr= 1.000E-20 ioarr: writing density data ioarr: file name is GaPo_DS13_DEN8 ioarr: data written to disk file GaPo_DS13_DEN8 ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file GaPo_DS13_1WF8 loper3 : ek2= 3.9043694982E+01 f-sum rule ratio= 1.0953772255E+00 Eight components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.52047423E+01 eigvalue= 2.35015962E+00 local= -1.07148049E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -4.27675743E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 1.10343871E+01 enl0= -5.13316037E+00 enl1= -4.20017221E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -4.23846482E+01 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.4238464819E+02 Ha. Also 2DEtotal= -0.115334493163E+04 eV ( non-var. 2DEtotal : -4.2384648188E+01 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : derivative vs k along direction 3 loper3 2 nkpt 64 insy3 : only one element in the set of symmetries for this perturbation : 1 0 0 0 1 0 0 0 1 symatm: atom number 1 is reached starting at atom 1 symatm: atom number 2 is reached starting at atom 2 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 1243 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 1024 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 nband: | nband: 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 | 16 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 istwfk: | istwfk: 1 1 1 1 1 1 1 1 1 1 1 1 | 2 1 3 1 1 1 1 1 6 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 4 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 8 1 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 hdr_check: WARNING - For k point number 1 input istwfk= 1 not equal disk file istwfk= 2 hdr_check: WARNING - For k point number 3 input istwfk= 1 not equal disk file istwfk= 3 hdr_check: WARNING - For k point number 9 input istwfk= 1 not equal disk file istwfk= 6 hdr_check: WARNING - For k point number 11 input istwfk= 1 not equal disk file istwfk= 7 hdr_check: WARNING - For k point number 33 input istwfk= 1 not equal disk file istwfk= 4 hdr_check: WARNING - For k point number 35 input istwfk= 1 not equal disk file istwfk= 5 hdr_check: WARNING - For k point number 41 input istwfk= 1 not equal disk file istwfk= 8 hdr_check: WARNING - For k point number 43 input istwfk= 1 not equal disk file istwfk= 9 kpt: | kpt: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000 | -0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000 0.0000000 wtk: | wtk: 0.016 0.016 0.016 0.016 0.016 | 0.016 0.016 0.016 0.016 0.016 occ: | occ: 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 4 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 12 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 13 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 13 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 14 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 14 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 15 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 15 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 16 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 16 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 17 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 17 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 18 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 18 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 19 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 19 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 20 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 20 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 32 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 33 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 33 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 34 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 34 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 35 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 35 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 36 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 36 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 37 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 37 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 38 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 38 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 39 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 39 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 40 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 40 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 44 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 45 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 45 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 46 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 46 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 47 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 47 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 48 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 48 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 49 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 49 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 50 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 50 initwf : 16 bands have been initialized from disk initwf : the number of similar message is sufficient... stop printing them - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 4 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 5 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 6 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 7 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 8 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 9 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 10 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 11 1234 - newkpt: read input wf with ikpt,npw= 12 1217, make ikpt,npw= 12 1217 - newkpt: read input wf with ikpt,npw= 13 1227, make ikpt,npw= 13 1227 - newkpt: read input wf with ikpt,npw= 14 1211, make ikpt,npw= 14 1211 - newkpt: read input wf with ikpt,npw= 15 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 16 1243, make ikpt,npw= 16 1243 - newkpt: read input wf with ikpt,npw= 17 1227, make ikpt,npw= 17 1227 - newkpt: read input wf with ikpt,npw= 18 1243, make ikpt,npw= 18 1243 - newkpt: read input wf with ikpt,npw= 19 1217, make ikpt,npw= 19 1217 - newkpt: read input wf with ikpt,npw= 20 1211, make ikpt,npw= 20 1211 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 21 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 22 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 23 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 24 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 25 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 26 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 27 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 28 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 29 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 30 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 31 1216 - newkpt: read input wf with ikpt,npw= 32 1217, make ikpt,npw= 32 1217 - newkpt: read input wf with ikpt,npw= 33 597, make ikpt,npw= 33 1194 - newkpt: read input wf with ikpt,npw= 34 1217, make ikpt,npw= 34 1217 - newkpt: read input wf with ikpt,npw= 35 617, make ikpt,npw= 35 1234 - newkpt: read input wf with ikpt,npw= 36 1217, make ikpt,npw= 36 1217 - newkpt: read input wf with ikpt,npw= 37 1217, make ikpt,npw= 37 1217 - newkpt: read input wf with ikpt,npw= 38 1211, make ikpt,npw= 38 1211 - newkpt: read input wf with ikpt,npw= 39 1217, make ikpt,npw= 39 1217 - newkpt: read input wf with ikpt,npw= 40 1216, make ikpt,npw= 40 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 41 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 42 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 43 1194 - newkpt: read input wf with ikpt,npw= 44 1217, make ikpt,npw= 44 1217 - newkpt: read input wf with ikpt,npw= 45 1217, make ikpt,npw= 45 1217 - newkpt: read input wf with ikpt,npw= 46 1216, make ikpt,npw= 46 1216 - newkpt: read input wf with ikpt,npw= 47 1217, make ikpt,npw= 47 1217 - newkpt: read input wf with ikpt,npw= 48 1211, make ikpt,npw= 48 1211 - newkpt: read input wf with ikpt,npw= 49 1227, make ikpt,npw= 49 1227 - newkpt: read input wf with ikpt,npw= 50 1211, make ikpt,npw= 50 1211 - newkpt : prtvol=0 or 1, do not print more k-points. getmpw: optimal value of mpw= 1243 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 1024 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 nband: | nband: 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 | 16 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 istwfk: | istwfk: 1 1 1 1 1 1 1 1 1 1 1 1 | 2 1 3 1 1 1 1 1 6 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 4 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 8 1 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 hdr_check: WARNING - For k point number 1 input istwfk= 1 not equal disk file istwfk= 2 hdr_check: WARNING - For k point number 3 input istwfk= 1 not equal disk file istwfk= 3 hdr_check: WARNING - For k point number 9 input istwfk= 1 not equal disk file istwfk= 6 hdr_check: WARNING - For k point number 11 input istwfk= 1 not equal disk file istwfk= 7 hdr_check: WARNING - For k point number 33 input istwfk= 1 not equal disk file istwfk= 4 hdr_check: WARNING - For k point number 35 input istwfk= 1 not equal disk file istwfk= 5 hdr_check: WARNING - For k point number 41 input istwfk= 1 not equal disk file istwfk= 8 hdr_check: WARNING - For k point number 43 input istwfk= 1 not equal disk file istwfk= 9 kpt: | kpt: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000 | -0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000 0.0000000 wtk: | wtk: 0.016 0.016 0.016 0.016 0.016 | 0.016 0.016 0.016 0.016 0.016 occ: | occ: 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 4 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 12 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 13 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 13 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 14 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 14 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 15 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 15 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 16 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 16 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 17 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 17 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 18 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 18 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 19 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 19 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 20 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 20 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 32 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 33 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 33 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 34 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 34 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 35 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 35 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 36 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 36 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 37 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 37 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 38 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 38 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 39 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 39 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 40 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 40 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 44 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 45 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 45 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 46 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 46 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 47 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 47 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 48 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 48 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 49 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 49 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 50 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 50 initwf : 16 bands have been initialized from disk initwf : the number of similar message is sufficient... stop printing them - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 4 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 5 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 6 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 7 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 8 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 9 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 10 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 11 1234 - newkpt: read input wf with ikpt,npw= 12 1217, make ikpt,npw= 12 1217 - newkpt: read input wf with ikpt,npw= 13 1227, make ikpt,npw= 13 1227 - newkpt: read input wf with ikpt,npw= 14 1211, make ikpt,npw= 14 1211 - newkpt: read input wf with ikpt,npw= 15 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 16 1243, make ikpt,npw= 16 1243 - newkpt: read input wf with ikpt,npw= 17 1227, make ikpt,npw= 17 1227 - newkpt: read input wf with ikpt,npw= 18 1243, make ikpt,npw= 18 1243 - newkpt: read input wf with ikpt,npw= 19 1217, make ikpt,npw= 19 1217 - newkpt: read input wf with ikpt,npw= 20 1211, make ikpt,npw= 20 1211 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 21 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 22 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 23 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 24 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 25 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 26 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 27 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 28 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 29 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 30 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 31 1216 - newkpt: read input wf with ikpt,npw= 32 1217, make ikpt,npw= 32 1217 - newkpt: read input wf with ikpt,npw= 33 597, make ikpt,npw= 33 1194 - newkpt: read input wf with ikpt,npw= 34 1217, make ikpt,npw= 34 1217 - newkpt: read input wf with ikpt,npw= 35 617, make ikpt,npw= 35 1234 - newkpt: read input wf with ikpt,npw= 36 1217, make ikpt,npw= 36 1217 - newkpt: read input wf with ikpt,npw= 37 1217, make ikpt,npw= 37 1217 - newkpt: read input wf with ikpt,npw= 38 1211, make ikpt,npw= 38 1211 - newkpt: read input wf with ikpt,npw= 39 1217, make ikpt,npw= 39 1217 - newkpt: read input wf with ikpt,npw= 40 1216, make ikpt,npw= 40 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 41 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 42 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 43 1194 - newkpt: read input wf with ikpt,npw= 44 1217, make ikpt,npw= 44 1217 - newkpt: read input wf with ikpt,npw= 45 1217, make ikpt,npw= 45 1217 - newkpt: read input wf with ikpt,npw= 46 1216, make ikpt,npw= 46 1216 - newkpt: read input wf with ikpt,npw= 47 1217, make ikpt,npw= 47 1217 - newkpt: read input wf with ikpt,npw= 48 1211, make ikpt,npw= 48 1211 - newkpt: read input wf with ikpt,npw= 49 1227, make ikpt,npw= 49 1227 - newkpt: read input wf with ikpt,npw= 50 1211, make ikpt,npw= 50 1211 - newkpt : prtvol=0 or 1, do not print more k-points. loper3 : eigenq array isppol= 1, k point number 1 -3.814039E-01 -3.807855E-01 -3.807855E-01 -3.778020E-01 -3.778020E-01 -3.778020E-01 7.523120E-02 7.523120E-02 7.523120E-02 1.078574E-01 2.075788E-01 2.075788E-01 2.075788E-01 3.770504E-01 4.429320E-01 4.429320E-01 isppol= 1, k point number 2 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 3 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 4 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 5 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 6 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 7 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 8 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 9 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 10 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 11 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 12 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 13 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 14 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 15 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 16 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 17 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 18 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 19 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 20 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 21 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 22 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 23 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 24 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 25 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 26 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 27 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 28 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 29 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 30 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 31 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 32 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 33 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 34 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 35 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 36 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 37 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 38 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 39 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 40 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 41 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 42 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 43 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 44 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 45 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 46 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 47 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 48 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 49 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 50 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 respfn : prtvol=0, 1 or 2, stop printing eigenq. Initialisation of the first-order wave-functions : ireadwf= 0 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 1 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 2 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 3 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 4 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 5 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 6 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 7 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 8 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 9 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 10 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 11 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 12 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 13 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 14 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 15 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 16 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 17 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 18 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 19 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 20 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 21 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 22 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 23 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 24 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 25 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 26 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 27 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 28 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 29 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 30 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 31 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 32 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 33 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 34 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 35 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 36 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 37 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 38 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 39 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 40 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 41 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 42 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 43 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 44 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 45 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 46 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 47 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 48 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 49 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 50 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 scfcv3, nstep= 40 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 2.57E-03 1.62E-02 1.62E-02 2.45E-02 1.56E-02 1.50E-02 7.96E-03 3.52E-04 3.83E-04 2.91E-03 4.39E-03 6.07E-03 6.63E-03 3.48E-04 3.46E-01 3.46E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.01E-03 1.94E-02 1.71E-02 2.49E-02 1.07E-02 5.85E-03 3.60E-03 9.56E-04 3.86E-04 3.80E-03 2.46E-03 5.94E-03 3.10E-03 8.31E-02 4.64E-02 1.45E-02 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 2.21E-02 1.81E-02 1.52E-02 2.14E-02 2.00E-02 6.38E-03 1.28E-03 6.94E-04 4.53E-03 3.53E-03 3.84E-03 2.25E-03 1.20E-02 9.66E-02 8.18E-01 1.36E-01 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.01E-03 1.94E-02 1.71E-02 2.49E-02 1.07E-02 5.85E-03 3.60E-03 9.56E-04 3.86E-04 3.80E-03 2.46E-03 5.94E-03 3.10E-03 8.31E-02 4.64E-02 1.45E-02 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.01E-03 1.61E-02 2.04E-02 2.45E-02 1.10E-02 5.85E-03 3.60E-03 9.30E-04 4.18E-04 3.80E-03 2.39E-03 6.15E-03 3.10E-03 8.84E-02 2.86E-02 1.45E-02 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 8.78E-03 2.02E-02 1.32E-02 1.75E-02 1.67E-02 5.96E-03 4.19E-03 6.52E-04 3.50E-03 5.10E-03 4.61E-03 9.88E-03 4.46E-03 1.17E-02 1.07E-01 1.34E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 4.45E-03 2.16E-02 2.09E-02 1.71E-02 9.66E-03 5.98E-03 3.08E-03 2.40E-03 4.92E-03 4.66E-03 5.27E-03 8.76E-03 4.52E-03 2.44E-02 6.58E-02 3.99E-01 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 2.21E-02 1.85E-02 1.48E-02 2.40E-02 1.74E-02 6.38E-03 1.28E-03 7.20E-04 4.46E-03 3.53E-03 4.77E-03 1.22E-03 1.20E-02 9.66E-02 7.87E-01 2.35E-01 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 8.64E-03 2.47E-02 1.88E-02 2.51E-02 1.01E-02 5.58E-03 1.42E-03 5.63E-04 1.65E-03 4.38E-03 3.93E-03 1.46E-01 2.18E-01 1.76E-01 1.53E+00 2.06E+00 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.01E-03 1.61E-02 2.04E-02 2.45E-02 1.10E-02 5.85E-03 3.60E-03 9.30E-04 4.18E-04 3.80E-03 2.39E-03 6.15E-03 3.10E-03 8.84E-02 2.86E-02 1.45E-02 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 4.45E-03 2.16E-02 2.09E-02 1.71E-02 9.66E-03 5.98E-03 3.08E-03 2.40E-03 4.92E-03 4.66E-03 5.27E-03 8.76E-03 4.52E-03 2.44E-02 6.58E-02 3.99E-01 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 8.78E-03 2.02E-02 1.32E-02 1.75E-02 1.67E-02 5.96E-03 4.19E-03 6.52E-04 3.50E-03 5.10E-03 4.61E-03 9.88E-03 4.46E-03 1.17E-02 1.07E-01 1.34E-01 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 5.13E-03 9.16E-03 9.16E-03 1.97E-02 1.97E-02 8.30E-03 4.72E-03 3.67E-03 3.67E-03 7.49E-03 1.84E-03 1.84E-03 1.26E-02 6.21E-03 6.21E-03 5.12E-02 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 8.78E-03 1.67E-02 1.67E-02 1.75E-02 1.67E-02 5.96E-03 4.19E-03 4.69E-04 4.69E-04 5.10E-03 4.61E-03 7.14E-03 7.14E-03 1.17E-02 1.07E-01 1.34E-01 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 7.48E-03 1.34E-02 1.25E-02 1.84E-02 1.78E-02 7.41E-03 3.37E-03 2.62E-03 3.39E-04 1.38E-03 6.55E-03 1.52E-03 5.05E-03 4.88E-03 1.78E-01 6.87E-01 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 8.78E-03 2.02E-02 1.32E-02 1.75E-02 1.67E-02 5.96E-03 4.19E-03 6.52E-04 3.50E-03 5.10E-03 4.61E-03 9.88E-03 4.46E-03 1.17E-02 1.07E-01 1.34E-01 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.01E-03 2.04E-02 1.61E-02 2.45E-02 1.10E-02 5.85E-03 3.60E-03 9.30E-04 4.18E-04 3.80E-03 2.39E-03 6.15E-03 3.10E-03 8.84E-02 2.86E-02 1.45E-02 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 4.45E-03 2.16E-02 2.09E-02 1.71E-02 9.66E-03 5.98E-03 3.08E-03 2.40E-03 4.92E-03 4.66E-03 5.27E-03 8.76E-03 4.52E-03 2.44E-02 6.58E-02 3.99E-01 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 4.45E-03 2.16E-02 2.09E-02 1.71E-02 9.66E-03 5.98E-03 3.08E-03 2.40E-03 4.92E-03 4.66E-03 5.27E-03 8.76E-03 4.52E-03 2.44E-02 6.58E-02 3.99E-01 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 8.34E-03 1.89E-02 1.89E-02 1.65E-02 1.30E-02 6.47E-03 2.19E-03 3.21E-03 2.88E-03 8.99E-04 2.88E-03 1.15E-03 3.19E-03 1.26E-01 1.63E-02 3.74E-01 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 8.47E-03 1.42E-02 1.84E-02 1.97E-02 1.74E-02 6.89E-03 1.14E-03 2.63E-03 2.22E-04 5.08E-03 3.51E-03 1.49E-03 1.66E-03 5.61E-02 5.57E-01 1.54E+00 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 7.48E-03 1.34E-02 1.25E-02 1.84E-02 1.78E-02 7.41E-03 3.37E-03 2.62E-03 3.39E-04 1.38E-03 6.55E-03 1.52E-03 5.05E-03 4.88E-03 1.78E-01 6.87E-01 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 8.47E-03 1.42E-02 1.84E-02 1.97E-02 1.74E-02 6.89E-03 1.14E-03 2.63E-03 2.22E-04 5.08E-03 3.51E-03 1.49E-03 1.66E-03 5.61E-02 5.57E-01 1.54E+00 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 7.69E-03 1.86E-02 2.58E-02 1.69E-02 2.18E-02 7.89E-03 2.56E-03 2.78E-03 2.27E-03 3.69E-03 1.20E-03 6.14E-03 1.53E-02 1.90E-01 5.22E-01 1.18E-01 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 7.27E-03 8.04E-03 8.04E-03 2.14E-02 2.14E-02 1.04E-02 1.34E-03 2.17E-03 2.17E-03 4.64E-03 5.70E-03 5.70E-03 7.19E-02 3.97E-01 5.94E-01 5.94E-01 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 7.69E-03 1.86E-02 2.58E-02 1.69E-02 2.18E-02 7.89E-03 2.56E-03 2.78E-03 2.27E-03 3.69E-03 1.20E-03 6.14E-03 1.53E-02 1.90E-01 5.22E-01 1.18E-01 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 1.14E-02 2.48E-02 1.50E-02 1.76E-02 1.75E-02 5.79E-03 1.17E-03 3.62E-04 3.64E-04 4.29E-03 3.93E-03 8.38E-02 2.38E-01 3.91E-01 1.15E-01 1.71E-01 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 7.69E-03 1.86E-02 2.58E-02 1.69E-02 2.18E-02 7.89E-03 2.56E-03 2.78E-03 2.27E-03 3.69E-03 1.20E-03 6.14E-03 1.53E-02 1.90E-01 5.22E-01 1.18E-01 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 7.69E-03 1.86E-02 2.58E-02 1.69E-02 2.18E-02 7.89E-03 2.56E-03 2.78E-03 2.27E-03 3.69E-03 1.20E-03 6.14E-03 1.53E-02 1.90E-01 5.22E-01 1.18E-01 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 7.48E-03 1.34E-02 1.25E-02 1.84E-02 1.78E-02 7.41E-03 3.37E-03 2.62E-03 3.39E-04 1.38E-03 6.55E-03 1.52E-03 5.05E-03 4.88E-03 1.78E-01 6.87E-01 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 8.47E-03 1.42E-02 1.84E-02 1.97E-02 1.74E-02 6.89E-03 1.14E-03 2.63E-03 2.22E-04 5.08E-03 3.51E-03 1.49E-03 1.66E-03 5.61E-02 5.57E-01 1.54E+00 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 1.14E-02 2.48E-02 1.50E-02 2.51E-02 1.01E-02 5.79E-03 1.17E-03 5.61E-04 1.70E-03 4.29E-03 3.93E-03 3.20E-01 1.96E-02 3.91E-01 1.15E-01 1.71E-01 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 2.21E-02 1.85E-02 1.48E-02 1.74E-02 2.40E-02 6.38E-03 1.28E-03 7.20E-04 4.46E-03 3.53E-03 1.22E-03 4.77E-03 1.20E-02 9.66E-02 7.87E-01 2.35E-01 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 7.69E-03 1.86E-02 2.58E-02 1.69E-02 2.18E-02 7.89E-03 2.56E-03 2.78E-03 2.27E-03 3.69E-03 1.20E-03 6.14E-03 1.53E-02 1.90E-01 5.22E-01 1.18E-01 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 8.47E-03 1.42E-02 1.84E-02 1.97E-02 1.74E-02 6.89E-03 1.14E-03 2.63E-03 2.22E-04 5.08E-03 3.51E-03 1.49E-03 1.66E-03 5.61E-02 5.57E-01 1.54E+00 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 8.73E-03 1.53E-02 2.13E-02 1.12E-02 2.07E-02 6.55E-03 2.20E-03 2.14E-03 6.21E-04 4.83E-03 1.50E-03 4.21E-03 1.89E-02 1.30E-01 2.72E-01 1.17E+00 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 7.48E-03 1.34E-02 1.25E-02 1.84E-02 1.78E-02 7.41E-03 3.37E-03 2.62E-03 3.39E-04 1.38E-03 6.55E-03 1.52E-03 5.05E-03 4.88E-03 1.78E-01 6.87E-01 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 5.13E-03 9.16E-03 9.16E-03 1.97E-02 1.97E-02 8.30E-03 4.72E-03 3.67E-03 3.67E-03 7.49E-03 1.84E-03 1.84E-03 1.26E-02 6.21E-03 6.21E-03 5.12E-02 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 7.48E-03 1.34E-02 1.25E-02 1.84E-02 1.78E-02 7.41E-03 3.37E-03 2.62E-03 3.39E-04 1.38E-03 6.55E-03 1.52E-03 5.05E-03 4.88E-03 1.78E-01 6.87E-01 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. -ETOT 1 -42.364916188874 -4.236E+01 2.061E+00 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.09E-07 3.48E-05 3.48E-05 1.46E-04 6.63E-05 6.04E-05 2.65E-06 5.25E-08 9.81E-08 5.84E-07 1.06E-06 1.77E-06 2.51E-06 1.66E-07 1.45E-04 1.45E-04 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.59E-06 3.45E-05 4.47E-05 1.00E-04 4.05E-05 2.14E-06 8.15E-07 3.66E-07 1.60E-07 1.24E-06 7.03E-07 2.14E-06 1.41E-06 1.38E-04 1.56E-04 1.46E-05 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.13E-05 3.11E-05 2.43E-05 1.06E-04 9.70E-05 4.57E-06 1.98E-07 4.41E-07 1.38E-06 9.35E-07 1.44E-06 1.08E-06 1.00E-05 9.43E-04 2.54E-03 2.06E-04 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.59E-06 3.45E-05 4.47E-05 1.00E-04 4.05E-05 2.14E-06 8.15E-07 3.66E-07 1.60E-07 1.24E-06 7.03E-07 2.14E-06 1.41E-06 1.38E-04 1.56E-04 1.46E-05 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.59E-06 4.82E-05 2.94E-05 9.91E-05 4.18E-05 2.14E-06 8.15E-07 3.56E-07 1.92E-07 1.24E-06 6.98E-07 2.36E-06 1.41E-06 1.29E-04 1.13E-04 1.46E-05 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 1.10E-05 5.25E-05 3.42E-05 3.79E-05 4.09E-05 7.03E-07 8.55E-07 3.63E-07 6.45E-07 1.90E-06 1.40E-06 2.99E-06 2.42E-06 2.59E-06 3.97E-04 3.63E-04 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 4.08E-06 4.16E-05 6.59E-05 4.97E-05 1.52E-05 1.73E-06 6.18E-07 7.23E-07 1.89E-06 1.62E-06 1.88E-06 7.17E-06 2.19E-06 3.93E-05 3.86E-04 1.34E-01 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 1.13E-05 3.20E-05 2.30E-05 1.22E-04 7.83E-05 4.57E-06 1.98E-07 4.67E-07 1.20E-06 9.35E-07 1.61E-06 7.07E-07 1.00E-05 9.43E-04 2.38E-03 2.86E-04 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 1.12E-05 8.66E-05 7.59E-05 6.33E-05 1.53E-05 7.57E-07 1.56E-07 2.96E-07 3.11E-07 1.17E-06 4.31E-07 1.64E-03 4.14E-04 1.75E-03 1.58E-02 5.82E-02 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.59E-06 4.82E-05 2.94E-05 9.91E-05 4.18E-05 2.14E-06 8.15E-07 3.56E-07 1.92E-07 1.24E-06 6.98E-07 2.36E-06 1.41E-06 1.29E-04 1.13E-04 1.46E-05 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 4.08E-06 4.16E-05 6.59E-05 4.97E-05 1.52E-05 1.73E-06 6.18E-07 7.23E-07 1.89E-06 1.62E-06 1.88E-06 7.17E-06 2.19E-06 3.93E-05 3.86E-04 1.34E-01 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 1.10E-05 5.25E-05 3.42E-05 3.79E-05 4.09E-05 7.03E-07 8.55E-07 3.63E-07 6.45E-07 1.90E-06 1.40E-06 2.99E-06 2.42E-06 2.59E-06 3.97E-04 3.63E-04 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.53E-06 3.24E-05 3.24E-05 1.91E-05 1.91E-05 2.50E-06 1.38E-06 6.14E-07 6.14E-07 3.13E-06 4.35E-07 4.35E-07 2.87E-06 6.86E-06 6.86E-06 2.07E-05 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 1.10E-05 4.31E-05 4.31E-05 3.79E-05 4.09E-05 7.03E-07 8.55E-07 2.24E-07 2.24E-07 1.90E-06 1.40E-06 2.50E-06 2.50E-06 2.59E-06 3.97E-04 3.63E-04 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.16E-06 4.42E-05 1.75E-05 2.94E-05 5.93E-05 3.14E-06 1.06E-06 1.02E-06 8.67E-08 7.71E-07 2.34E-06 6.38E-07 2.93E-06 2.46E-06 2.48E-03 1.69E-01 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 1.10E-05 5.25E-05 3.42E-05 3.79E-05 4.09E-05 7.03E-07 8.55E-07 3.63E-07 6.45E-07 1.90E-06 1.40E-06 2.99E-06 2.42E-06 2.59E-06 3.97E-04 3.63E-04 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 1.59E-06 2.94E-05 4.82E-05 9.91E-05 4.18E-05 2.14E-06 8.15E-07 3.56E-07 1.92E-07 1.24E-06 6.98E-07 2.36E-06 1.41E-06 1.29E-04 1.13E-04 1.46E-05 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 4.08E-06 4.16E-05 6.59E-05 4.97E-05 1.52E-05 1.73E-06 6.18E-07 7.23E-07 1.89E-06 1.62E-06 1.88E-06 7.17E-06 2.19E-06 3.93E-05 3.86E-04 1.34E-01 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 4.08E-06 4.16E-05 6.59E-05 4.97E-05 1.52E-05 1.73E-06 6.18E-07 7.23E-07 1.89E-06 1.62E-06 1.88E-06 7.17E-06 2.19E-06 3.93E-05 3.86E-04 1.34E-01 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 1.83E-05 5.34E-05 4.28E-05 2.94E-05 5.86E-05 2.58E-06 9.19E-07 8.29E-07 4.60E-07 5.07E-07 1.18E-06 1.18E-06 2.76E-06 2.64E-04 4.63E-04 6.85E-02 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 1.21E-05 2.95E-05 4.66E-05 5.06E-05 3.07E-05 6.55E-07 8.47E-08 4.27E-07 8.93E-08 2.91E-06 1.55E-06 1.83E-06 2.09E-06 2.10E-04 2.79E-03 1.40E-01 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.16E-06 4.42E-05 1.75E-05 2.94E-05 5.93E-05 3.14E-06 1.06E-06 1.02E-06 8.67E-08 7.71E-07 2.34E-06 6.38E-07 2.93E-06 2.46E-06 2.48E-03 1.69E-01 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 1.21E-05 2.95E-05 4.66E-05 5.06E-05 3.07E-05 6.55E-07 8.47E-08 4.27E-07 8.93E-08 2.91E-06 1.55E-06 1.83E-06 2.09E-06 2.10E-04 2.79E-03 1.40E-01 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 1.64E-05 5.08E-05 1.48E-04 3.74E-05 6.94E-05 6.05E-07 7.13E-07 1.25E-06 3.44E-07 9.81E-07 6.96E-07 2.65E-06 5.17E-06 5.15E-04 1.37E-03 2.98E-02 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 1.90E-06 7.44E-06 7.44E-06 7.15E-05 7.15E-05 1.48E-06 3.05E-07 2.76E-07 2.76E-07 1.63E-06 1.42E-06 1.42E-06 7.24E-06 2.18E-04 4.59E-04 4.59E-04 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 1.64E-05 5.08E-05 1.48E-04 3.74E-05 6.94E-05 6.05E-07 7.13E-07 1.25E-06 3.44E-07 9.81E-07 6.96E-07 2.65E-06 5.17E-06 5.15E-04 1.37E-03 2.98E-02 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.95E-05 8.73E-05 2.87E-05 4.33E-05 4.31E-05 1.75E-06 1.86E-07 2.44E-07 2.13E-07 1.13E-06 7.47E-07 1.54E-03 2.05E-03 5.22E-03 2.80E-02 6.83E-02 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 1.64E-05 5.08E-05 1.48E-04 3.74E-05 6.94E-05 6.05E-07 7.13E-07 1.25E-06 3.44E-07 9.81E-07 6.96E-07 2.65E-06 5.17E-06 5.15E-04 1.37E-03 2.98E-02 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 1.64E-05 5.08E-05 1.48E-04 3.74E-05 6.94E-05 6.05E-07 7.13E-07 1.25E-06 3.44E-07 9.81E-07 6.96E-07 2.65E-06 5.17E-06 5.15E-04 1.37E-03 2.98E-02 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.16E-06 4.42E-05 1.75E-05 2.94E-05 5.93E-05 3.14E-06 1.06E-06 1.02E-06 8.67E-08 7.71E-07 2.34E-06 6.38E-07 2.93E-06 2.46E-06 2.48E-03 1.69E-01 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 1.21E-05 2.95E-05 4.66E-05 5.06E-05 3.07E-05 6.55E-07 8.47E-08 4.27E-07 8.93E-08 2.91E-06 1.55E-06 1.83E-06 2.09E-06 2.10E-04 2.79E-03 1.40E-01 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.95E-05 8.73E-05 2.87E-05 6.34E-05 1.51E-05 1.75E-06 1.86E-07 3.20E-07 1.60E-07 1.13E-06 7.47E-07 2.45E-03 9.38E-04 5.22E-03 2.80E-02 6.83E-02 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 1.13E-05 3.20E-05 2.30E-05 7.83E-05 1.22E-04 4.57E-06 1.98E-07 4.67E-07 1.20E-06 9.35E-07 7.07E-07 1.61E-06 1.00E-05 9.43E-04 2.38E-03 2.86E-04 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 1.64E-05 5.08E-05 1.48E-04 3.74E-05 6.94E-05 6.05E-07 7.13E-07 1.25E-06 3.44E-07 9.81E-07 6.96E-07 2.65E-06 5.17E-06 5.15E-04 1.37E-03 2.98E-02 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 1.21E-05 2.95E-05 4.66E-05 5.06E-05 3.07E-05 6.55E-07 8.47E-08 4.27E-07 8.93E-08 2.91E-06 1.55E-06 1.83E-06 2.09E-06 2.10E-04 2.79E-03 1.40E-01 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 7.34E-06 4.43E-05 6.89E-05 2.58E-05 4.49E-05 4.36E-07 5.57E-07 5.90E-07 4.44E-07 2.02E-06 8.33E-07 2.48E-06 9.17E-06 1.50E-04 1.45E-03 2.43E-02 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.16E-06 4.42E-05 1.75E-05 2.94E-05 5.93E-05 3.14E-06 1.06E-06 1.02E-06 8.67E-08 7.71E-07 2.34E-06 6.38E-07 2.93E-06 2.46E-06 2.48E-03 1.69E-01 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.53E-06 3.24E-05 3.24E-05 1.91E-05 1.91E-05 2.50E-06 1.38E-06 6.14E-07 6.14E-07 3.13E-06 4.35E-07 4.35E-07 2.87E-06 6.86E-06 6.86E-06 2.07E-05 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.16E-06 4.42E-05 1.75E-05 2.94E-05 5.93E-05 3.14E-06 1.06E-06 1.02E-06 8.67E-08 7.71E-07 2.34E-06 6.38E-07 2.93E-06 2.46E-06 2.48E-03 1.69E-01 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 2 -42.384607490725 -1.969E-02 1.688E-01 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 8.97E-12 1.62E-07 1.62E-07 1.45E-07 4.99E-08 4.34E-08 2.43E-10 5.98E-11 8.39E-12 2.35E-10 4.34E-10 9.24E-11 2.06E-09 2.46E-10 1.67E-06 1.67E-06 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.66E-09 7.26E-08 1.14E-07 2.61E-07 9.98E-08 3.77E-10 1.57E-10 4.44E-11 2.64E-11 1.39E-10 3.28E-10 4.21E-10 4.83E-10 1.09E-06 1.05E-06 5.55E-08 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.73E-09 1.16E-07 6.46E-08 2.76E-07 2.39E-07 6.42E-10 1.84E-11 5.45E-11 2.48E-10 1.11E-10 1.44E-09 7.08E-10 3.90E-08 8.72E-06 5.67E-04 1.50E-05 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.66E-09 7.26E-08 1.14E-07 2.61E-07 9.98E-08 3.77E-10 1.57E-10 4.44E-11 2.64E-11 1.39E-10 3.28E-10 4.21E-10 4.83E-10 1.09E-06 1.05E-06 5.55E-08 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.66E-09 1.28E-07 4.65E-08 2.59E-07 1.13E-07 3.77E-10 1.57E-10 4.33E-11 2.52E-11 1.39E-10 3.18E-10 4.57E-10 4.83E-10 9.56E-07 3.55E-07 5.55E-08 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 1.24E-08 9.52E-08 7.91E-08 7.92E-08 9.15E-08 1.15E-10 7.10E-11 6.06E-11 1.16E-10 1.43E-10 2.83E-10 3.15E-09 1.40E-09 3.35E-09 3.19E-06 4.28E-06 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 3.40E-09 7.02E-08 1.20E-07 1.32E-07 5.70E-08 3.71E-10 1.60E-10 4.63E-11 2.25E-10 2.62E-10 1.73E-09 3.54E-09 1.85E-09 1.88E-07 1.37E-05 3.38E-02 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.73E-09 1.21E-07 5.30E-08 3.40E-07 1.50E-07 6.42E-10 1.84E-11 5.93E-11 2.42E-10 1.11E-10 1.88E-09 2.69E-10 3.90E-08 8.72E-06 5.42E-04 5.87E-05 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 3.67E-08 1.42E-07 2.07E-07 2.02E-07 5.49E-08 9.24E-11 1.36E-11 8.60E-11 1.43E-10 1.26E-10 1.83E-10 1.94E-05 1.68E-05 1.43E-05 1.94E-02 9.92E-03 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.66E-09 1.28E-07 4.65E-08 2.59E-07 1.13E-07 3.77E-10 1.57E-10 4.33E-11 2.52E-11 1.39E-10 3.18E-10 4.57E-10 4.83E-10 9.56E-07 3.55E-07 5.55E-08 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 3.40E-09 7.02E-08 1.20E-07 1.32E-07 5.70E-08 3.71E-10 1.60E-10 4.63E-11 2.25E-10 2.62E-10 1.73E-09 3.54E-09 1.85E-09 1.88E-07 1.37E-05 3.38E-02 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 1.24E-08 9.52E-08 7.91E-08 7.92E-08 9.15E-08 1.15E-10 7.10E-11 6.06E-11 1.16E-10 1.43E-10 2.83E-10 3.15E-09 1.40E-09 3.35E-09 3.19E-06 4.28E-06 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.16E-09 4.69E-08 4.69E-08 3.51E-08 3.51E-08 7.17E-10 5.89E-10 6.94E-11 6.94E-11 1.58E-10 1.66E-10 1.66E-10 1.38E-09 7.58E-09 7.58E-09 3.42E-08 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 1.24E-08 8.61E-08 8.61E-08 7.92E-08 9.15E-08 1.15E-10 7.10E-11 3.11E-11 3.11E-11 1.43E-10 2.83E-10 2.36E-09 2.36E-09 3.35E-09 3.19E-06 4.28E-06 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.30E-09 9.10E-08 2.61E-08 4.63E-08 8.63E-08 7.30E-10 1.41E-10 1.01E-10 1.44E-11 2.59E-10 2.62E-09 1.05E-10 3.03E-09 1.52E-09 1.69E-05 3.71E-02 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 1.24E-08 9.52E-08 7.91E-08 7.92E-08 9.15E-08 1.15E-10 7.10E-11 6.06E-11 1.16E-10 1.43E-10 2.83E-10 3.15E-09 1.40E-09 3.35E-09 3.19E-06 4.28E-06 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 1.66E-09 4.66E-08 1.28E-07 2.59E-07 1.13E-07 3.77E-10 1.57E-10 4.33E-11 2.52E-11 1.39E-10 3.18E-10 4.57E-10 4.83E-10 9.56E-07 3.56E-07 5.55E-08 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 3.40E-09 7.02E-08 1.20E-07 1.32E-07 5.70E-08 3.71E-10 1.60E-10 4.63E-11 2.25E-10 2.62E-10 1.73E-09 3.54E-09 1.85E-09 1.88E-07 1.37E-05 3.38E-02 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 3.40E-09 7.02E-08 1.20E-07 1.32E-07 5.70E-08 3.71E-10 1.60E-10 4.63E-11 2.25E-10 2.62E-10 1.73E-09 3.54E-09 1.85E-09 1.88E-07 1.37E-05 3.38E-02 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 1.93E-08 1.33E-07 1.02E-07 8.65E-08 1.63E-07 8.95E-10 1.27E-10 6.31E-11 4.93E-11 1.81E-10 5.81E-10 5.24E-10 1.16E-09 6.38E-06 4.53E-07 1.14E-02 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 1.18E-08 9.89E-08 5.74E-08 1.51E-07 5.04E-08 9.39E-11 6.15E-12 1.02E-10 2.27E-11 7.23E-10 2.04E-09 5.39E-10 6.03E-10 3.88E-06 3.43E-04 8.62E-02 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.30E-09 9.10E-08 2.61E-08 4.63E-08 8.63E-08 7.30E-10 1.41E-10 1.01E-10 1.44E-11 2.59E-10 2.62E-09 1.05E-10 3.03E-09 1.52E-09 1.69E-05 3.71E-02 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 1.18E-08 9.89E-08 5.74E-08 1.51E-07 5.04E-08 9.39E-11 6.15E-12 1.02E-10 2.27E-11 7.23E-10 2.04E-09 5.39E-10 6.03E-10 3.88E-06 3.43E-04 8.62E-02 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 1.87E-08 1.37E-07 1.32E-07 9.81E-08 1.36E-07 6.90E-11 9.00E-11 1.34E-10 2.59E-11 1.33E-10 1.73E-10 2.61E-09 8.15E-09 1.02E-05 4.69E-05 1.42E-03 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 8.53E-10 1.66E-08 1.66E-08 1.99E-07 1.99E-07 1.82E-10 1.05E-10 1.53E-11 1.53E-11 3.05E-10 6.45E-10 6.45E-10 3.03E-08 3.30E-06 2.18E-05 2.18E-05 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 1.87E-08 1.37E-07 1.32E-07 9.81E-08 1.36E-07 6.90E-11 9.00E-11 1.34E-10 2.59E-11 1.33E-10 1.73E-10 2.61E-09 8.15E-09 1.02E-05 4.69E-05 1.42E-03 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.61E-08 1.44E-07 1.25E-07 1.46E-07 1.45E-07 1.17E-10 1.79E-11 5.15E-11 5.00E-11 1.10E-10 4.31E-10 1.81E-05 6.03E-05 1.34E-04 3.00E-03 2.56E-03 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 1.87E-08 1.37E-07 1.32E-07 9.81E-08 1.36E-07 6.90E-11 9.00E-11 1.34E-10 2.59E-11 1.33E-10 1.73E-10 2.61E-09 8.15E-09 1.02E-05 4.69E-05 1.42E-03 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 1.87E-08 1.37E-07 1.32E-07 9.81E-08 1.36E-07 6.90E-11 9.00E-11 1.34E-10 2.59E-11 1.33E-10 1.73E-10 2.61E-09 8.15E-09 1.02E-05 4.69E-05 1.42E-03 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.30E-09 9.10E-08 2.61E-08 4.63E-08 8.63E-08 7.30E-10 1.41E-10 1.01E-10 1.44E-11 2.59E-10 2.62E-09 1.05E-10 3.03E-09 1.52E-09 1.69E-05 3.71E-02 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 1.18E-08 9.89E-08 5.74E-08 1.51E-07 5.04E-08 9.39E-11 6.15E-12 1.02E-10 2.27E-11 7.23E-10 2.04E-09 5.39E-10 6.03E-10 3.88E-06 3.43E-04 8.62E-02 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.61E-08 1.44E-07 1.25E-07 2.02E-07 5.29E-08 1.17E-10 1.79E-11 8.83E-11 8.43E-11 1.10E-10 4.31E-10 5.97E-05 1.48E-06 1.34E-04 3.00E-03 2.56E-03 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.73E-09 1.21E-07 5.30E-08 1.50E-07 3.40E-07 6.42E-10 1.84E-11 5.93E-11 2.42E-10 1.11E-10 2.69E-10 1.88E-09 3.90E-08 8.72E-06 5.42E-04 5.87E-05 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 1.87E-08 1.37E-07 1.32E-07 9.81E-08 1.36E-07 6.90E-11 9.00E-11 1.34E-10 2.59E-11 1.33E-10 1.73E-10 2.61E-09 8.15E-09 1.02E-05 4.69E-05 1.42E-03 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 1.18E-08 9.89E-08 5.74E-08 1.51E-07 5.04E-08 9.39E-11 6.15E-12 1.02E-10 2.27E-11 7.23E-10 2.04E-09 5.39E-10 6.03E-10 3.88E-06 3.43E-04 8.62E-02 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 1.41E-08 1.02E-07 1.76E-07 6.97E-08 1.36E-07 4.43E-11 8.41E-11 4.22E-11 9.07E-11 2.65E-10 3.27E-10 1.84E-09 1.30E-08 3.15E-06 1.12E-04 1.20E-02 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.30E-09 9.10E-08 2.61E-08 4.63E-08 8.63E-08 7.30E-10 1.41E-10 1.01E-10 1.44E-11 2.59E-10 2.62E-09 1.05E-10 3.03E-09 1.52E-09 1.69E-05 3.71E-02 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.16E-09 4.69E-08 4.69E-08 3.51E-08 3.51E-08 7.17E-10 5.89E-10 6.94E-11 6.94E-11 1.58E-10 1.66E-10 1.66E-10 1.38E-09 7.58E-09 7.58E-09 3.42E-08 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.30E-09 9.10E-08 2.61E-08 4.63E-08 8.63E-08 7.30E-10 1.41E-10 1.01E-10 1.44E-11 2.59E-10 2.62E-09 1.05E-10 3.03E-09 1.52E-09 1.69E-05 3.71E-02 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 3 -42.384648040496 -4.055E-05 8.617E-02 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 5.34E-15 4.57E-10 4.57E-10 9.13E-10 3.65E-10 3.27E-10 7.63E-14 2.02E-14 4.15E-15 2.64E-14 1.72E-13 2.60E-14 5.04E-13 9.95E-14 1.70E-09 1.70E-09 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.35E-12 2.74E-10 4.24E-10 1.12E-09 6.37E-10 1.47E-14 6.65E-14 2.85E-14 1.31E-14 6.65E-14 2.30E-13 2.89E-13 4.83E-13 6.05E-09 1.05E-08 1.61E-10 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 4.75E-12 2.40E-10 2.01E-10 1.44E-09 1.27E-09 9.88E-14 2.74E-15 4.96E-14 1.46E-13 5.01E-14 9.16E-13 6.07E-13 7.30E-11 3.34E-07 2.37E-05 3.90E-07 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.35E-12 2.74E-10 4.24E-10 1.12E-09 6.37E-10 1.47E-14 6.65E-14 2.85E-14 1.31E-14 6.65E-14 2.30E-13 2.89E-13 4.83E-13 6.05E-09 1.05E-08 1.61E-10 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.35E-12 4.79E-10 1.72E-10 1.11E-09 6.74E-10 1.47E-14 6.65E-14 2.77E-14 1.34E-14 6.65E-14 2.27E-13 2.90E-13 4.83E-13 4.90E-09 5.09E-09 1.61E-10 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 1.73E-11 2.95E-10 2.62E-10 2.85E-10 2.75E-10 3.22E-14 2.62E-14 3.98E-14 2.71E-14 4.14E-14 1.12E-13 2.50E-12 1.49E-12 2.76E-12 2.01E-08 1.78E-08 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 4.85E-12 2.63E-10 4.93E-10 4.85E-10 1.20E-10 1.35E-14 7.57E-14 1.33E-14 1.04E-13 1.45E-13 1.44E-12 5.71E-12 3.23E-12 9.52E-10 1.69E-07 2.29E-02 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 4.75E-12 2.43E-10 1.84E-10 1.69E-09 8.64E-10 9.88E-14 2.74E-15 5.45E-14 1.30E-13 5.01E-14 1.07E-12 3.04E-13 7.30E-11 3.34E-07 2.19E-05 1.42E-06 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 3.98E-11 6.58E-10 9.53E-10 5.78E-10 1.18E-10 1.54E-14 2.75E-15 6.04E-14 5.24E-14 9.89E-14 1.31E-13 5.90E-07 1.14E-07 5.01E-07 4.40E-04 5.07E-04 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.35E-12 4.79E-10 1.73E-10 1.11E-09 6.74E-10 1.47E-14 6.65E-14 2.77E-14 1.34E-14 6.65E-14 2.27E-13 2.90E-13 4.83E-13 4.90E-09 5.09E-09 1.61E-10 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 4.85E-12 2.63E-10 4.93E-10 4.85E-10 1.20E-10 1.35E-14 7.57E-14 1.33E-14 1.04E-13 1.45E-13 1.44E-12 5.71E-12 3.23E-12 9.52E-10 1.69E-07 2.29E-02 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 1.73E-11 2.95E-10 2.62E-10 2.85E-10 2.75E-10 3.22E-14 2.62E-14 3.98E-14 2.71E-14 4.14E-14 1.12E-13 2.50E-12 1.49E-12 2.76E-12 2.01E-08 1.78E-08 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.29E-12 2.45E-10 2.45E-10 6.25E-11 6.25E-11 2.80E-14 2.02E-13 1.27E-14 1.27E-14 5.08E-14 8.52E-14 8.52E-14 8.31E-13 1.87E-11 1.87E-11 1.43E-11 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 1.73E-11 2.72E-10 2.72E-10 2.85E-10 2.75E-10 3.22E-14 2.62E-14 2.00E-14 2.00E-14 4.14E-14 1.12E-13 2.08E-12 2.08E-12 2.76E-12 2.01E-08 1.78E-08 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 6.43E-12 3.58E-10 6.19E-11 1.02E-10 3.63E-10 3.06E-14 4.97E-14 3.41E-14 3.61E-15 2.93E-13 2.31E-12 1.61E-13 4.56E-12 2.55E-12 5.15E-07 2.48E-02 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 1.73E-11 2.95E-10 2.62E-10 2.85E-10 2.75E-10 3.22E-14 2.62E-14 3.98E-14 2.71E-14 4.14E-14 1.12E-13 2.50E-12 1.49E-12 2.76E-12 2.01E-08 1.78E-08 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 1.35E-12 1.73E-10 4.79E-10 1.11E-09 6.74E-10 1.47E-14 6.65E-14 2.77E-14 1.34E-14 6.65E-14 2.27E-13 2.90E-13 4.83E-13 4.90E-09 5.10E-09 1.61E-10 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 4.85E-12 2.63E-10 4.93E-10 4.85E-10 1.20E-10 1.35E-14 7.57E-14 1.33E-14 1.04E-13 1.45E-13 1.44E-12 5.71E-12 3.23E-12 9.52E-10 1.69E-07 2.29E-02 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 4.85E-12 2.63E-10 4.93E-10 4.85E-10 1.20E-10 1.35E-14 7.57E-14 1.33E-14 1.04E-13 1.45E-13 1.44E-12 5.71E-12 3.23E-12 9.52E-10 1.69E-07 2.29E-02 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 4.97E-11 3.52E-10 3.01E-10 1.82E-10 8.80E-10 4.75E-14 3.60E-14 2.57E-14 8.94E-15 1.71E-13 5.34E-13 7.39E-13 1.99E-12 3.68E-08 6.39E-08 3.00E-03 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 2.17E-11 2.32E-10 2.33E-10 5.20E-10 1.17E-10 1.44E-14 6.36E-16 3.56E-14 1.80E-14 4.36E-13 1.91E-12 1.27E-12 9.13E-13 1.80E-07 4.04E-06 8.50E-03 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.43E-12 3.58E-10 6.19E-11 1.02E-10 3.63E-10 3.06E-14 4.97E-14 3.41E-14 3.61E-15 2.93E-13 2.31E-12 1.61E-13 4.56E-12 2.55E-12 5.15E-07 2.48E-02 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 2.17E-11 2.32E-10 2.33E-10 5.20E-10 1.17E-10 1.44E-14 6.36E-16 3.56E-14 1.80E-14 4.36E-13 1.91E-12 1.27E-12 9.13E-13 1.80E-07 4.04E-06 8.50E-03 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 4.83E-11 3.91E-10 6.89E-10 2.45E-10 5.44E-10 1.29E-14 2.44E-14 5.12E-14 4.75E-15 1.15E-13 2.46E-13 2.24E-12 5.09E-12 5.65E-08 1.48E-07 7.85E-04 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 7.71E-13 7.37E-11 7.37E-11 9.06E-10 9.06E-10 2.76E-14 1.90E-14 1.98E-15 1.98E-15 2.66E-13 2.66E-13 2.66E-13 1.01E-11 3.42E-09 1.53E-08 1.53E-08 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 4.83E-11 3.91E-10 6.89E-10 2.45E-10 5.44E-10 1.29E-14 2.44E-14 5.12E-14 4.75E-15 1.15E-13 2.46E-13 2.24E-12 5.09E-12 5.65E-08 1.48E-07 7.85E-04 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 1.51E-10 6.78E-10 2.50E-10 3.90E-10 3.86E-10 4.20E-14 6.19E-15 4.65E-14 4.21E-14 7.94E-14 2.33E-13 5.02E-07 7.16E-07 2.29E-06 8.35E-04 1.14E-03 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 4.83E-11 3.91E-10 6.89E-10 2.45E-10 5.44E-10 1.29E-14 2.44E-14 5.12E-14 4.75E-15 1.15E-13 2.46E-13 2.24E-12 5.09E-12 5.65E-08 1.48E-07 7.85E-04 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 4.83E-11 3.91E-10 6.89E-10 2.45E-10 5.44E-10 1.29E-14 2.44E-14 5.12E-14 4.75E-15 1.15E-13 2.46E-13 2.24E-12 5.09E-12 5.65E-08 1.48E-07 7.85E-04 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 6.43E-12 3.58E-10 6.19E-11 1.02E-10 3.63E-10 3.06E-14 4.97E-14 3.41E-14 3.61E-15 2.93E-13 2.31E-12 1.61E-13 4.56E-12 2.55E-12 5.15E-07 2.48E-02 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 2.17E-11 2.32E-10 2.33E-10 5.20E-10 1.17E-10 1.44E-14 6.36E-16 3.56E-14 1.80E-14 4.36E-13 1.91E-12 1.27E-12 9.13E-13 1.80E-07 4.04E-06 8.50E-03 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 1.51E-10 6.78E-10 2.50E-10 5.81E-10 1.13E-10 4.20E-14 6.19E-15 6.40E-14 1.73E-14 7.94E-14 2.33E-13 8.99E-07 8.99E-08 2.29E-06 8.35E-04 1.14E-03 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 4.75E-12 2.43E-10 1.84E-10 8.64E-10 1.69E-09 9.88E-14 2.74E-15 5.45E-14 1.30E-13 5.01E-14 3.04E-13 1.07E-12 7.30E-11 3.34E-07 2.19E-05 1.42E-06 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 4.83E-11 3.91E-10 6.89E-10 2.45E-10 5.44E-10 1.29E-14 2.44E-14 5.12E-14 4.75E-15 1.15E-13 2.46E-13 2.24E-12 5.09E-12 5.65E-08 1.48E-07 7.85E-04 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 2.17E-11 2.32E-10 2.33E-10 5.20E-10 1.17E-10 1.44E-14 6.36E-16 3.56E-14 1.80E-14 4.36E-13 1.91E-12 1.27E-12 9.13E-13 1.80E-07 4.04E-06 8.50E-03 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 1.38E-11 3.48E-10 6.15E-10 1.86E-10 4.39E-10 8.18E-15 2.04E-14 1.61E-14 8.26E-14 2.11E-13 3.64E-13 2.07E-12 1.30E-11 8.93E-09 2.71E-06 9.89E-04 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 6.43E-12 3.58E-10 6.19E-11 1.02E-10 3.63E-10 3.06E-14 4.97E-14 3.41E-14 3.61E-15 2.93E-13 2.31E-12 1.61E-13 4.56E-12 2.55E-12 5.15E-07 2.48E-02 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.29E-12 2.45E-10 2.45E-10 6.25E-11 6.25E-11 2.80E-14 2.02E-13 1.27E-14 1.27E-14 5.08E-14 8.52E-14 8.52E-14 8.31E-13 1.87E-11 1.87E-11 1.43E-11 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 6.43E-12 3.58E-10 6.19E-11 1.02E-10 3.63E-10 3.06E-14 4.97E-14 3.41E-14 3.61E-15 2.93E-13 2.31E-12 1.61E-13 4.56E-12 2.55E-12 5.15E-07 2.48E-02 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 4 -42.384648187952 -1.475E-07 2.476E-02 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 6.43E-19 3.09E-12 3.09E-12 1.56E-12 4.85E-13 4.00E-13 1.45E-17 1.16E-18 5.73E-19 4.41E-18 1.15E-16 3.24E-18 9.83E-17 1.87E-16 2.97E-11 2.97E-11 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 2.25E-15 1.30E-12 2.18E-12 5.48E-12 3.64E-12 2.76E-18 2.37E-17 4.38E-18 4.41E-18 1.26E-17 1.38E-16 1.05E-16 2.71E-16 6.53E-11 7.89E-11 9.10E-13 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 4.65E-15 1.67E-12 1.04E-12 6.78E-12 5.76E-12 1.35E-17 4.39E-19 8.28E-18 4.10E-17 1.49E-17 1.38E-15 6.11E-16 3.49E-13 4.14E-09 4.64E-06 6.39E-08 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 2.25E-15 1.30E-12 2.18E-12 5.48E-12 3.64E-12 2.76E-18 2.37E-17 4.38E-18 4.41E-18 1.26E-17 1.38E-16 1.05E-16 2.71E-16 6.53E-11 7.89E-11 9.10E-13 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 2.25E-15 2.48E-12 7.40E-13 5.46E-12 4.13E-12 2.76E-18 2.37E-17 4.29E-18 2.84E-18 1.26E-17 1.33E-16 1.02E-16 2.71E-16 5.77E-11 1.92E-11 9.10E-13 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 3.68E-14 9.70E-13 1.10E-12 1.18E-12 1.25E-12 1.38E-17 7.85E-18 9.21E-18 8.92E-18 1.66E-17 5.74E-17 4.13E-15 1.64E-15 4.58E-15 2.03E-10 4.43E-10 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 7.45E-15 8.40E-13 1.68E-12 2.87E-12 7.61E-13 2.15E-18 3.09E-17 1.91E-18 2.24E-17 6.30E-17 1.93E-15 5.10E-15 4.04E-15 5.98E-12 6.83E-09 4.73E-03 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 4.65E-15 1.72E-12 8.70E-13 8.25E-12 2.99E-12 1.35E-17 4.39E-19 9.23E-18 4.21E-17 1.49E-17 1.81E-15 1.83E-16 3.49E-13 4.14E-09 4.32E-06 2.77E-07 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.29E-13 1.99E-12 4.16E-12 2.89E-12 9.98E-13 7.55E-18 3.67E-19 2.24E-17 3.78E-17 2.55E-17 7.50E-17 8.36E-09 5.32E-09 1.05E-08 4.63E-04 1.45E-04 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 2.25E-15 2.48E-12 7.42E-13 5.46E-12 4.13E-12 2.76E-18 2.37E-17 4.29E-18 2.84E-18 1.26E-17 1.33E-16 1.02E-16 2.71E-16 5.77E-11 1.92E-11 9.10E-13 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 7.45E-15 8.40E-13 1.68E-12 2.87E-12 7.61E-13 2.15E-18 3.09E-17 1.91E-18 2.24E-17 6.30E-17 1.93E-15 5.10E-15 4.04E-15 5.98E-12 6.83E-09 4.73E-03 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 3.68E-14 9.70E-13 1.10E-12 1.18E-12 1.25E-12 1.38E-17 7.85E-18 9.21E-18 8.92E-18 1.66E-17 5.74E-17 4.13E-15 1.64E-15 4.58E-15 2.03E-10 4.43E-10 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.13E-15 6.95E-13 6.95E-13 2.30E-13 2.30E-13 5.00E-18 8.34E-17 2.65E-18 2.65E-18 6.65E-18 4.61E-17 4.61E-17 6.22E-16 2.40E-14 2.40E-14 1.87E-13 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 3.68E-14 9.80E-13 9.80E-13 1.18E-12 1.25E-12 1.38E-17 7.85E-18 4.36E-18 4.37E-18 1.66E-17 5.74E-17 3.13E-15 3.13E-15 4.58E-15 2.03E-10 4.43E-10 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 1.93E-14 1.44E-12 1.55E-13 2.82E-13 9.28E-13 6.85E-18 1.16E-17 1.03E-17 7.44E-19 1.10E-16 3.31E-15 3.61E-17 6.82E-15 1.47E-15 6.01E-09 4.77E-03 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 3.68E-14 9.70E-13 1.10E-12 1.18E-12 1.25E-12 1.38E-17 7.85E-18 9.21E-18 8.92E-18 1.66E-17 5.74E-17 4.13E-15 1.64E-15 4.58E-15 2.03E-10 4.43E-10 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 2.25E-15 7.42E-13 2.48E-12 5.46E-12 4.13E-12 2.76E-18 2.37E-17 4.29E-18 2.84E-18 1.26E-17 1.33E-16 1.02E-16 2.71E-16 5.77E-11 1.92E-11 9.10E-13 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 7.45E-15 8.40E-13 1.68E-12 2.87E-12 7.61E-13 2.15E-18 3.09E-17 1.91E-18 2.24E-17 6.30E-17 1.93E-15 5.10E-15 4.04E-15 5.98E-12 6.83E-09 4.73E-03 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 7.45E-15 8.40E-13 1.68E-12 2.87E-12 7.61E-13 2.15E-18 3.09E-17 1.91E-18 2.24E-17 6.30E-17 1.93E-15 5.10E-15 4.04E-15 5.98E-12 6.83E-09 4.73E-03 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 8.31E-14 1.71E-12 1.52E-12 1.03E-12 4.48E-12 7.74E-18 1.33E-17 4.67E-18 1.98E-18 7.80E-17 4.02E-16 7.15E-16 9.56E-16 1.17E-09 8.15E-11 4.96E-04 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.65E-14 1.60E-12 7.45E-13 3.08E-12 3.00E-13 5.98E-18 9.70E-20 1.28E-17 7.02E-18 2.37E-16 3.45E-15 7.03E-16 5.16E-16 4.42E-09 6.29E-07 6.76E-03 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 1.93E-14 1.44E-12 1.55E-13 2.82E-13 9.28E-13 6.85E-18 1.16E-17 1.03E-17 7.44E-19 1.10E-16 3.31E-15 3.61E-17 6.82E-15 1.47E-15 6.01E-09 4.77E-03 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.65E-14 1.60E-12 7.45E-13 3.08E-12 3.00E-13 5.98E-18 9.70E-20 1.28E-17 7.02E-18 2.37E-16 3.45E-15 7.03E-16 5.16E-16 4.42E-09 6.29E-07 6.76E-03 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 1.00E-13 2.00E-12 1.23E-12 1.11E-12 1.83E-12 4.72E-18 6.32E-18 1.29E-17 6.99E-19 4.43E-17 1.04E-16 3.46E-15 1.21E-14 1.91E-09 6.96E-09 3.54E-05 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 7.24E-16 2.88E-13 2.88E-13 3.11E-12 3.11E-12 4.06E-18 2.97E-18 1.88E-19 1.88E-19 9.04E-17 2.41E-16 2.41E-16 5.49E-14 1.14E-10 1.71E-09 1.71E-09 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 1.00E-13 2.00E-12 1.23E-12 1.11E-12 1.83E-12 4.72E-18 6.32E-18 1.29E-17 6.99E-19 4.43E-17 1.04E-16 3.46E-15 1.21E-14 1.91E-09 6.96E-09 3.54E-05 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 3.62E-13 2.11E-12 2.05E-12 2.13E-12 2.09E-12 1.03E-17 8.21E-19 1.40E-17 1.36E-17 2.69E-17 2.38E-16 6.71E-09 2.57E-08 7.11E-08 9.21E-05 7.06E-05 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 1.00E-13 2.00E-12 1.23E-12 1.11E-12 1.83E-12 4.72E-18 6.32E-18 1.29E-17 6.99E-19 4.43E-17 1.04E-16 3.46E-15 1.21E-14 1.91E-09 6.96E-09 3.54E-05 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 1.00E-13 2.00E-12 1.23E-12 1.11E-12 1.83E-12 4.72E-18 6.32E-18 1.29E-17 6.99E-19 4.43E-17 1.04E-16 3.46E-15 1.21E-14 1.91E-09 6.96E-09 3.54E-05 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 1.93E-14 1.44E-12 1.55E-13 2.82E-13 9.28E-13 6.85E-18 1.16E-17 1.03E-17 7.44E-19 1.10E-16 3.31E-15 3.61E-17 6.82E-15 1.47E-15 6.01E-09 4.77E-03 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.65E-14 1.60E-12 7.45E-13 3.08E-12 3.00E-13 5.98E-18 9.70E-20 1.28E-17 7.02E-18 2.37E-16 3.45E-15 7.03E-16 5.16E-16 4.42E-09 6.29E-07 6.76E-03 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 3.62E-13 2.11E-12 2.05E-12 2.91E-12 9.13E-13 1.03E-17 8.21E-19 2.34E-17 1.42E-17 2.69E-17 2.38E-16 2.78E-08 2.87E-10 7.11E-08 9.21E-05 7.06E-05 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 4.65E-15 1.72E-12 8.70E-13 2.99E-12 8.25E-12 1.35E-17 4.39E-19 9.23E-18 4.21E-17 1.49E-17 1.83E-16 1.81E-15 3.49E-13 4.14E-09 4.32E-06 2.77E-07 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 1.00E-13 2.00E-12 1.23E-12 1.11E-12 1.83E-12 4.72E-18 6.32E-18 1.29E-17 6.99E-19 4.43E-17 1.04E-16 3.46E-15 1.21E-14 1.91E-09 6.96E-09 3.54E-05 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.65E-14 1.60E-12 7.45E-13 3.08E-12 3.00E-13 5.98E-18 9.70E-20 1.28E-17 7.02E-18 2.37E-16 3.45E-15 7.03E-16 5.16E-16 4.42E-09 6.29E-07 6.76E-03 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 4.93E-14 1.63E-12 2.92E-12 1.03E-12 2.45E-12 2.80E-18 6.14E-18 2.71E-18 2.19E-17 6.50E-17 1.88E-16 2.65E-15 2.79E-14 2.70E-10 2.86E-07 4.24E-04 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 1.93E-14 1.44E-12 1.55E-13 2.82E-13 9.28E-13 6.85E-18 1.16E-17 1.03E-17 7.44E-19 1.10E-16 3.31E-15 3.61E-17 6.82E-15 1.47E-15 6.01E-09 4.77E-03 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.13E-15 6.95E-13 6.95E-13 2.30E-13 2.30E-13 5.00E-18 8.34E-17 2.65E-18 2.65E-18 6.65E-18 4.61E-17 4.61E-17 6.22E-16 2.40E-14 2.40E-14 1.87E-13 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 1.93E-14 1.44E-12 1.55E-13 2.82E-13 9.28E-13 6.85E-18 1.16E-17 1.03E-17 7.44E-19 1.10E-16 3.31E-15 3.61E-17 6.82E-15 1.47E-15 6.01E-09 4.77E-03 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 5 -42.384648188591 -6.389E-10 6.764E-03 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.03E-14 1.03E-14 1.02E-14 3.89E-15 3.35E-15 7.82E-21 3.24E-21 3.95E-21 4.16E-21 5.64E-20 9.82E-22 4.22E-20 7.58E-20 3.89E-14 3.89E-14 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 2.28E-18 5.69E-15 9.33E-15 2.87E-14 2.79E-14 5.50E-21 1.28E-20 2.85E-21 2.57E-21 1.05E-20 1.24E-19 9.07E-20 3.23E-19 4.53E-13 1.04E-12 3.24E-15 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 4.76E-18 4.07E-15 3.98E-15 4.33E-14 3.78E-14 4.38E-21 1.04E-21 7.42E-21 3.32E-20 9.84E-21 9.59E-19 5.32E-19 7.68E-16 1.89E-10 2.68E-07 5.56E-09 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 2.28E-18 5.69E-15 9.33E-15 2.87E-14 2.79E-14 5.50E-21 1.28E-20 2.85E-21 2.57E-21 1.05E-20 1.24E-19 9.07E-20 3.23E-19 4.53E-13 1.04E-12 3.24E-15 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 2.28E-18 1.08E-14 3.28E-15 2.86E-14 2.94E-14 5.50E-21 1.28E-20 2.77E-21 1.53E-21 1.05E-20 1.22E-19 9.48E-20 3.23E-19 3.65E-13 3.61E-13 3.24E-15 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 6.06E-17 3.69E-15 4.58E-15 4.82E-15 4.27E-15 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 3.39E-20 3.77E-18 1.76E-18 5.02E-18 1.76E-12 2.02E-12 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 1.48E-17 3.51E-15 8.45E-15 1.26E-14 1.98E-15 4.23E-21 1.79E-20 8.81E-22 1.36E-20 5.81E-20 1.86E-18 9.04E-18 7.84E-18 3.60E-14 1.16E-10 3.26E-03 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 4.76E-18 4.05E-15 3.76E-15 4.99E-14 2.11E-14 4.38E-21 1.04E-21 8.39E-21 2.93E-20 9.84E-21 1.16E-18 2.31E-19 7.68E-16 1.89E-10 2.42E-07 2.07E-08 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.85E-16 9.98E-15 2.64E-14 1.06E-14 2.80E-15 1.67E-21 2.20E-21 1.68E-20 1.47E-20 2.25E-20 7.12E-20 2.98E-10 4.31E-11 5.86E-10 1.32E-05 9.46E-06 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 2.28E-18 1.08E-14 3.29E-15 2.86E-14 2.94E-14 5.50E-21 1.28E-20 2.77E-21 1.53E-21 1.05E-20 1.22E-19 9.48E-20 3.23E-19 3.65E-13 3.61E-13 3.24E-15 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 1.48E-17 3.51E-15 8.45E-15 1.26E-14 1.98E-15 4.23E-21 1.79E-20 8.81E-22 1.36E-20 5.81E-20 1.86E-18 9.04E-18 7.84E-18 3.60E-14 1.16E-10 3.26E-03 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 6.06E-17 3.69E-15 4.58E-15 4.82E-15 4.27E-15 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 3.39E-20 3.77E-18 1.76E-18 5.02E-18 1.76E-12 2.02E-12 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.75E-18 4.06E-15 4.06E-15 5.61E-16 5.61E-16 1.13E-21 1.66E-20 9.55E-21 9.55E-21 3.83E-21 3.00E-20 3.00E-20 4.72E-19 7.23E-17 7.23E-17 1.46E-16 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 6.06E-17 3.86E-15 3.86E-15 4.82E-15 4.27E-15 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 3.39E-20 3.08E-18 3.08E-18 5.02E-18 1.76E-12 2.02E-12 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 2.93E-17 7.16E-15 4.23E-16 6.91E-16 4.75E-15 1.45E-21 6.87E-21 4.76E-21 9.70E-21 1.57E-19 3.63E-18 5.93E-20 1.30E-17 3.53E-18 2.78E-10 3.44E-03 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 6.06E-17 3.69E-15 4.58E-15 4.82E-15 4.27E-15 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 3.39E-20 3.77E-18 1.76E-18 5.02E-18 1.76E-12 2.02E-12 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 2.28E-18 3.29E-15 1.08E-14 2.86E-14 2.94E-14 5.50E-21 1.28E-20 2.77E-21 1.53E-21 1.05E-20 1.22E-19 9.48E-20 3.23E-19 3.65E-13 3.62E-13 3.24E-15 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 1.48E-17 3.51E-15 8.45E-15 1.26E-14 1.98E-15 4.23E-21 1.79E-20 8.81E-22 1.36E-20 5.81E-20 1.86E-18 9.04E-18 7.84E-18 3.60E-14 1.16E-10 3.26E-03 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 1.48E-17 3.51E-15 8.45E-15 1.26E-14 1.98E-15 4.23E-21 1.79E-20 8.81E-22 1.36E-20 5.81E-20 1.86E-18 9.04E-18 7.84E-18 3.60E-14 1.16E-10 3.26E-03 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.63E-16 5.55E-15 5.58E-15 2.71E-15 2.94E-14 1.55E-21 5.87E-21 2.07E-21 3.97E-22 8.45E-20 4.32E-19 1.01E-18 2.24E-18 7.70E-12 1.22E-11 1.29E-04 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 9.76E-17 4.38E-15 4.00E-15 1.26E-14 8.34E-16 9.87E-21 1.06E-21 7.40E-21 5.42E-21 2.15E-19 3.60E-18 2.26E-18 8.83E-19 2.61E-10 8.28E-09 7.97E-04 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 2.93E-17 7.16E-15 4.23E-16 6.91E-16 4.75E-15 1.45E-21 6.87E-21 4.76E-21 9.70E-21 1.57E-19 3.63E-18 5.93E-20 1.30E-17 3.53E-18 2.78E-10 3.44E-03 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 9.76E-17 4.38E-15 4.00E-15 1.26E-14 8.34E-16 9.87E-21 1.06E-21 7.40E-21 5.42E-21 2.15E-19 3.60E-18 2.26E-18 8.83E-19 2.61E-10 8.28E-09 7.97E-04 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.97E-16 6.82E-15 8.20E-15 3.46E-15 8.92E-15 8.33E-21 2.69E-21 6.55E-21 3.56E-21 4.26E-20 1.57E-19 3.58E-18 8.38E-18 1.28E-11 2.61E-11 2.21E-05 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 6.88E-19 1.92E-15 1.92E-15 1.73E-14 1.73E-14 5.20E-21 2.39E-21 8.02E-21 8.02E-21 7.58E-20 1.09E-19 1.09E-19 2.09E-17 7.60E-14 1.34E-12 1.34E-12 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.97E-16 6.82E-15 8.20E-15 3.46E-15 8.92E-15 8.33E-21 2.69E-21 6.55E-21 3.56E-21 4.26E-20 1.57E-19 3.58E-18 8.38E-18 1.28E-11 2.61E-11 2.21E-05 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 1.29E-15 1.11E-14 5.36E-15 7.55E-15 7.33E-15 4.55E-21 3.98E-21 1.26E-20 1.17E-20 2.31E-20 1.29E-19 2.24E-10 3.78E-10 2.12E-09 2.75E-05 3.28E-05 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.97E-16 6.82E-15 8.20E-15 3.46E-15 8.92E-15 8.33E-21 2.69E-21 6.55E-21 3.56E-21 4.26E-20 1.57E-19 3.58E-18 8.38E-18 1.28E-11 2.61E-11 2.21E-05 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.97E-16 6.82E-15 8.20E-15 3.46E-15 8.92E-15 8.33E-21 2.69E-21 6.55E-21 3.56E-21 4.26E-20 1.57E-19 3.58E-18 8.38E-18 1.28E-11 2.61E-11 2.21E-05 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 2.93E-17 7.16E-15 4.23E-16 6.91E-16 4.75E-15 1.45E-21 6.87E-21 4.76E-21 9.70E-21 1.57E-19 3.63E-18 5.93E-20 1.30E-17 3.53E-18 2.78E-10 3.44E-03 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 9.76E-17 4.38E-15 4.00E-15 1.26E-14 8.34E-16 9.87E-21 1.06E-21 7.40E-21 5.42E-21 2.15E-19 3.60E-18 2.26E-18 8.83E-19 2.61E-10 8.28E-09 7.97E-04 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 1.29E-15 1.11E-14 5.36E-15 1.08E-14 2.42E-15 4.55E-21 3.98E-21 1.78E-20 3.73E-21 2.31E-20 1.29E-19 5.15E-10 1.85E-11 2.12E-09 2.75E-05 3.28E-05 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 4.76E-18 4.05E-15 3.76E-15 2.11E-14 4.99E-14 4.38E-21 1.04E-21 8.39E-21 2.93E-20 9.84E-21 2.31E-19 1.16E-18 7.68E-16 1.89E-10 2.42E-07 2.07E-08 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.97E-16 6.82E-15 8.20E-15 3.46E-15 8.92E-15 8.33E-21 2.69E-21 6.55E-21 3.56E-21 4.26E-20 1.57E-19 3.58E-18 8.38E-18 1.28E-11 2.61E-11 2.21E-05 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 9.76E-17 4.38E-15 4.00E-15 1.26E-14 8.34E-16 9.87E-21 1.06E-21 7.40E-21 5.42E-21 2.15E-19 3.60E-18 2.26E-18 8.83E-19 2.61E-10 8.28E-09 7.97E-04 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 7.21E-17 6.45E-15 1.24E-14 3.34E-15 9.87E-15 5.33E-21 2.52E-21 1.55E-21 2.07E-20 6.01E-20 2.40E-19 3.25E-18 3.45E-17 1.02E-12 8.48E-09 3.67E-05 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 2.93E-17 7.16E-15 4.23E-16 6.91E-16 4.75E-15 1.45E-21 6.87E-21 4.76E-21 9.70E-21 1.57E-19 3.63E-18 5.93E-20 1.30E-17 3.53E-18 2.78E-10 3.44E-03 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.75E-18 4.06E-15 4.06E-15 5.61E-16 5.61E-16 1.13E-21 1.66E-20 9.55E-21 9.55E-21 3.83E-21 3.00E-20 3.00E-20 4.72E-19 7.23E-17 7.23E-17 1.46E-16 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 2.93E-17 7.16E-15 4.23E-16 6.91E-16 4.75E-15 1.45E-21 6.87E-21 4.76E-21 9.70E-21 1.57E-19 3.63E-18 5.93E-20 1.30E-17 3.53E-18 2.78E-10 3.44E-03 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 6 -42.384648188594 -3.084E-12 3.440E-03 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 7.48E-17 7.48E-17 2.14E-17 6.46E-18 4.93E-18 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 1.05E-15 1.05E-15 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.01E-17 5.18E-17 1.52E-16 1.78E-16 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 5.40E-15 8.75E-15 2.11E-17 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.12E-17 2.27E-17 2.30E-16 1.94E-16 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 3.96E-18 2.40E-12 5.35E-08 8.15E-10 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.01E-17 5.18E-17 1.52E-16 1.78E-16 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 5.40E-15 8.75E-15 2.11E-17 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 6.00E-17 1.69E-17 1.53E-16 1.99E-16 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 4.55E-15 1.50E-15 2.11E-17 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 1.58E-19 1.32E-17 2.08E-17 2.19E-17 2.10E-17 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.23E-14 6.89E-14 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 2.90E-20 1.33E-17 3.20E-17 8.48E-17 1.49E-17 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 1.06E-20 2.38E-16 4.86E-12 7.16E-04 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.17E-17 1.94E-17 2.72E-16 8.36E-17 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 3.96E-18 2.40E-12 4.87E-08 3.09E-09 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 1.97E-18 3.34E-17 1.29E-16 5.75E-17 2.76E-17 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 4.74E-12 2.38E-12 1.41E-11 1.28E-05 2.84E-06 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 6.00E-17 1.69E-17 1.53E-16 1.99E-16 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 4.55E-15 1.50E-15 2.11E-17 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 2.90E-20 1.33E-17 3.20E-17 8.48E-17 1.49E-17 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 1.06E-20 2.38E-16 4.86E-12 7.16E-04 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 1.58E-19 1.32E-17 2.08E-17 2.19E-17 2.10E-17 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.23E-14 6.89E-14 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 1.27E-17 1.27E-17 2.37E-18 2.37E-18 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 9.77E-20 9.77E-20 2.40E-18 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 1.58E-19 1.50E-17 1.50E-17 2.19E-17 2.10E-17 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 2.23E-14 6.89E-14 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 9.38E-20 3.50E-17 1.14E-18 2.14E-18 1.35E-17 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 1.97E-20 2.02E-21 3.37E-12 7.04E-04 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 1.58E-19 1.32E-17 2.08E-17 2.19E-17 2.10E-17 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.23E-14 6.89E-14 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 1.70E-17 5.99E-17 1.53E-16 1.99E-16 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 4.55E-15 1.51E-15 2.11E-17 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 2.90E-20 1.33E-17 3.20E-17 8.48E-17 1.49E-17 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 1.06E-20 2.38E-16 4.86E-12 7.16E-04 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 2.90E-20 1.33E-17 3.20E-17 8.48E-17 1.49E-17 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 1.06E-20 2.38E-16 4.86E-12 7.16E-04 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 4.79E-19 3.09E-17 3.03E-17 1.73E-17 1.68E-16 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 2.69E-13 1.77E-14 2.36E-05 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 2.24E-19 3.31E-17 1.66E-17 8.26E-17 2.58E-18 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 7.23E-12 1.32E-09 6.52E-04 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 9.38E-20 3.50E-17 1.14E-18 2.14E-18 1.35E-17 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 1.97E-20 2.02E-21 3.37E-12 7.04E-04 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 2.24E-19 3.31E-17 1.66E-17 8.26E-17 2.58E-18 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 7.23E-12 1.32E-09 6.52E-04 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 6.74E-19 3.89E-17 1.90E-17 1.75E-17 3.30E-17 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 2.25E-20 4.80E-13 1.53E-12 1.04E-06 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 8.38E-18 8.38E-18 5.95E-17 5.95E-17 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 1.56E-19 7.43E-15 2.64E-13 2.64E-13 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 6.74E-19 3.89E-17 1.90E-17 1.75E-17 3.30E-17 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 2.25E-20 4.80E-13 1.53E-12 1.04E-06 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 3.28E-18 4.04E-17 5.64E-17 4.71E-17 4.49E-17 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 3.24E-12 1.44E-11 9.55E-11 3.24E-06 2.15E-06 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 6.74E-19 3.89E-17 1.90E-17 1.75E-17 3.30E-17 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 2.25E-20 4.80E-13 1.53E-12 1.04E-06 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 6.74E-19 3.89E-17 1.90E-17 1.75E-17 3.30E-17 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 2.25E-20 4.80E-13 1.53E-12 1.04E-06 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 9.38E-20 3.50E-17 1.14E-18 2.14E-18 1.35E-17 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 1.97E-20 2.02E-21 3.37E-12 7.04E-04 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 2.24E-19 3.31E-17 1.66E-17 8.26E-17 2.58E-18 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 7.23E-12 1.32E-09 6.52E-04 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 3.28E-18 4.04E-17 5.64E-17 5.92E-17 2.24E-17 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 1.63E-11 8.39E-14 9.55E-11 3.24E-06 2.15E-06 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.17E-17 1.94E-17 8.36E-17 2.72E-16 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 3.96E-18 2.40E-12 4.87E-08 3.09E-09 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 6.74E-19 3.89E-17 1.90E-17 1.75E-17 3.30E-17 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 2.25E-20 4.80E-13 1.53E-12 1.04E-06 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 2.24E-19 3.31E-17 1.66E-17 8.26E-17 2.58E-18 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 7.23E-12 1.32E-09 6.52E-04 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 3.19E-19 3.39E-17 6.46E-17 2.06E-17 6.23E-17 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 7.80E-20 3.59E-14 1.00E-09 1.70E-05 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 9.38E-20 3.50E-17 1.14E-18 2.14E-18 1.35E-17 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 1.97E-20 2.02E-21 3.37E-12 7.04E-04 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 1.27E-17 1.27E-17 2.37E-18 2.37E-18 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 9.77E-20 9.77E-20 2.40E-18 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 9.38E-20 3.50E-17 1.14E-18 2.14E-18 1.35E-17 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 1.97E-20 2.02E-21 3.37E-12 7.04E-04 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 7 -42.384648188594 0.000E+00 7.164E-04 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 2.57E-19 2.57E-19 1.41E-19 5.30E-20 4.29E-20 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 1.22E-18 1.22E-18 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 1.34E-19 2.27E-19 8.08E-19 1.42E-18 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.74E-17 1.18E-16 7.72E-20 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 8.04E-20 9.06E-20 1.50E-18 1.29E-18 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 1.12E-13 3.28E-09 7.48E-11 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 1.34E-19 2.27E-19 8.08E-19 1.42E-18 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.74E-17 1.18E-16 7.72E-20 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 2.66E-19 7.62E-20 8.11E-19 1.47E-18 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.87E-17 2.78E-17 7.72E-20 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 5.15E-20 8.83E-20 9.23E-20 7.45E-20 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.11E-16 3.11E-16 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.92E-20 1.67E-19 3.87E-19 4.07E-20 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.56E-18 8.74E-14 5.10E-04 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 7.88E-20 8.77E-20 1.67E-18 5.98E-19 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 1.12E-13 2.91E-09 2.54E-10 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 1.73E-19 8.36E-19 2.21E-19 8.77E-20 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 1.74E-13 2.02E-14 7.88E-13 3.98E-07 2.43E-07 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 2.66E-19 7.64E-20 8.11E-19 1.47E-18 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.87E-17 2.77E-17 7.72E-20 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.92E-20 1.67E-19 3.87E-19 4.07E-20 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.56E-18 8.74E-14 5.10E-04 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 5.15E-20 8.83E-20 9.23E-20 7.45E-20 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.11E-16 3.11E-16 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 7.54E-20 7.54E-20 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 6.08E-20 6.08E-20 9.23E-20 7.45E-20 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 2.11E-16 3.11E-16 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 1.89E-19 3.15E-21 5.34E-21 7.07E-20 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.93E-13 5.62E-04 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 5.15E-20 8.83E-20 9.23E-20 7.45E-20 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.11E-16 3.11E-16 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.65E-20 2.66E-19 8.11E-19 1.47E-18 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.87E-17 2.78E-17 7.72E-20 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.92E-20 1.67E-19 3.87E-19 4.07E-20 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.56E-18 8.74E-14 5.10E-04 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.92E-20 1.67E-19 3.87E-19 4.07E-20 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.56E-18 8.74E-14 5.10E-04 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 1.06E-19 1.14E-19 4.76E-20 1.14E-18 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.80E-15 2.65E-15 6.33E-06 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 9.46E-20 9.29E-20 3.54E-19 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 4.55E-13 1.79E-11 8.40E-05 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 1.89E-19 3.15E-21 5.34E-21 7.07E-20 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.93E-13 5.62E-04 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 9.46E-20 9.29E-20 3.54E-19 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 4.55E-13 1.79E-11 8.40E-05 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 1.37E-19 1.34E-19 5.87E-20 1.66E-19 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.46E-15 6.07E-15 6.79E-07 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 5.77E-20 5.77E-20 3.45E-19 3.45E-19 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 5.59E-18 2.25E-16 2.25E-16 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 1.37E-19 1.34E-19 5.87E-20 1.66E-19 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.46E-15 6.07E-15 6.79E-07 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 1.30E-20 2.30E-19 1.56E-19 1.81E-19 1.66E-19 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 1.21E-13 2.41E-13 3.32E-12 9.95E-07 1.03E-06 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 1.37E-19 1.34E-19 5.87E-20 1.66E-19 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.46E-15 6.07E-15 6.79E-07 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 1.37E-19 1.34E-19 5.87E-20 1.66E-19 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.46E-15 6.07E-15 6.79E-07 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 1.89E-19 3.15E-21 5.34E-21 7.07E-20 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.93E-13 5.62E-04 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 9.46E-20 9.29E-20 3.54E-19 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 4.55E-13 1.79E-11 8.40E-05 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 1.30E-20 2.30E-19 1.56E-19 2.33E-19 6.72E-20 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 3.44E-13 5.00E-15 3.32E-12 9.95E-07 1.03E-06 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 7.88E-20 8.77E-20 5.98E-19 1.67E-18 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 1.12E-13 2.91E-09 2.54E-10 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 1.37E-19 1.34E-19 5.87E-20 1.66E-19 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.46E-15 6.07E-15 6.79E-07 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 9.46E-20 9.29E-20 3.54E-19 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 4.55E-13 1.79E-11 8.40E-05 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 1.39E-19 2.84E-19 6.89E-20 2.68E-19 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 1.50E-16 3.01E-11 1.48E-06 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 1.89E-19 3.15E-21 5.34E-21 7.07E-20 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.93E-13 5.62E-04 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 7.54E-20 7.54E-20 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 1.89E-19 3.15E-21 5.34E-21 7.07E-20 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.93E-13 5.62E-04 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 8 -42.384648188594 0.000E+00 5.618E-04 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 3.94E-20 3.94E-20 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 4.67E-19 1.05E-18 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 1.45E-15 6.56E-10 1.09E-11 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 4.67E-19 1.05E-18 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 1.03E-20 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 3.69E-19 1.21E-19 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.84E-18 1.08E-17 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.03E-20 3.85E-15 1.17E-04 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 1.45E-15 5.87E-10 3.81E-11 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 3.04E-15 1.14E-15 2.01E-14 3.73E-07 6.00E-08 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 1.03E-20 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 3.69E-19 1.21E-19 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.03E-20 3.85E-15 1.17E-04 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.84E-18 1.08E-17 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 2.84E-18 1.08E-17 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.44E-15 1.18E-04 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.84E-18 1.08E-17 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 1.03E-20 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 3.69E-19 1.21E-19 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.03E-20 3.85E-15 1.17E-04 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 1.03E-20 3.85E-15 1.17E-04 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 6.93E-17 4.08E-18 1.22E-06 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.35E-14 2.80E-12 7.30E-05 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.44E-15 1.18E-04 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.35E-14 2.80E-12 7.30E-05 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.31E-16 4.11E-16 3.35E-08 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 5.68E-19 4.59E-17 4.59E-17 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.31E-16 4.11E-16 3.35E-08 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 1.91E-15 9.10E-15 1.55E-13 1.19E-07 6.88E-08 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.31E-16 4.11E-16 3.35E-08 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.31E-16 4.11E-16 3.35E-08 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.44E-15 1.18E-04 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.35E-14 2.80E-12 7.30E-05 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 1.16E-14 2.69E-17 1.55E-13 1.19E-07 6.88E-08 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 1.45E-15 5.87E-10 3.81E-11 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.31E-16 4.11E-16 3.35E-08 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.35E-14 2.80E-12 7.30E-05 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 5.66E-18 3.80E-12 7.44E-07 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.44E-15 1.18E-04 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.44E-15 1.18E-04 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 9 -42.384648188594 2.132E-14 1.178E-04 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 1.40E-20 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 6.70E-17 4.06E-11 1.02E-12 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 1.40E-20 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.76E-20 4.90E-20 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 6.65E-17 8.57E-05 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 6.70E-17 3.53E-11 3.19E-12 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 1.11E-16 9.93E-18 1.12E-15 1.22E-08 5.16E-09 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 6.65E-17 8.57E-05 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.76E-20 4.90E-20 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 2.76E-20 4.90E-20 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.48E-16 9.90E-05 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 2.76E-20 4.90E-20 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 6.65E-17 8.57E-05 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 6.65E-17 8.57E-05 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 4.85E-19 5.99E-19 3.32E-07 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 8.87E-16 3.89E-14 9.01E-06 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.48E-16 9.90E-05 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 8.87E-16 3.89E-14 9.01E-06 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.02E-18 1.57E-18 2.19E-08 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 4.14E-20 4.14E-20 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.02E-18 1.57E-18 2.19E-08 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 7.15E-17 1.71E-16 5.70E-15 3.70E-08 3.40E-08 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.02E-18 1.57E-18 2.19E-08 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.02E-18 1.57E-18 2.19E-08 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.48E-16 9.90E-05 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 8.87E-16 3.89E-14 9.01E-06 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 2.51E-16 1.53E-18 5.70E-15 3.70E-08 3.40E-08 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 6.70E-17 3.53E-11 3.19E-12 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 1.02E-18 1.57E-18 2.19E-08 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 8.87E-16 3.89E-14 9.01E-06 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 2.44E-20 1.15E-13 6.53E-08 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.48E-16 9.90E-05 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.48E-16 9.90E-05 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 10 -42.384648188594 0.000E+00 9.902E-05 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 9.16E-19 8.14E-12 1.51E-13 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 3.01E-18 1.99E-05 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 9.16E-19 7.15E-12 4.85E-13 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 2.05E-18 5.62E-19 2.94E-17 1.11E-08 1.32E-09 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 3.01E-18 1.99E-05 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.02E-18 2.09E-05 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 3.01E-18 1.99E-05 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 3.01E-18 1.99E-05 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 1.94E-20 8.67E-21 6.56E-08 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 2.71E-17 5.96E-15 9.59E-06 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.02E-18 2.09E-05 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 2.71E-17 5.96E-15 9.59E-06 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.77E-20 1.34E-19 1.11E-09 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.77E-20 1.34E-19 1.11E-09 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 1.17E-18 6.63E-18 2.65E-16 4.46E-09 2.26E-09 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.77E-20 1.34E-19 1.11E-09 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.77E-20 1.34E-19 1.11E-09 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.02E-18 2.09E-05 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 2.71E-17 5.96E-15 9.59E-06 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 8.80E-18 9.00E-21 2.65E-16 4.46E-09 2.26E-09 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 9.16E-19 7.15E-12 4.85E-13 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 3.77E-20 1.34E-19 1.11E-09 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 2.71E-17 5.96E-15 9.59E-06 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.48E-14 3.40E-08 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.02E-18 2.09E-05 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 2.02E-18 2.09E-05 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 11 -42.384648188594 0.000E+00 2.092E-05 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 4.11E-20 5.04E-13 1.41E-14 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 4.97E-20 1.49E-05 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 4.11E-20 4.31E-13 4.07E-14 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 7.52E-20 4.97E-21 1.66E-18 3.78E-10 1.14E-10 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 4.97E-20 1.49E-05 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.15E-19 1.79E-05 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 4.97E-20 1.49E-05 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 4.97E-20 1.49E-05 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.79E-08 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.82E-18 8.52E-17 9.38E-07 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.15E-19 1.79E-05 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.82E-18 8.52E-17 9.38E-07 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 7.25E-10 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 7.25E-10 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.43E-20 1.27E-19 1.04E-17 1.39E-09 1.16E-09 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 7.25E-10 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 7.25E-10 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.15E-19 1.79E-05 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.82E-18 8.52E-17 9.38E-07 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 1.91E-19 9.00E-21 1.04E-17 1.39E-09 1.16E-09 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 4.11E-20 4.31E-13 4.07E-14 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 7.25E-10 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 1.82E-18 8.52E-17 9.38E-07 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 4.47E-16 3.00E-09 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.15E-19 1.79E-05 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 1.15E-19 1.79E-05 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 12 -42.384648188594 7.105E-15 1.793E-05 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 1.01E-13 2.12E-15 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.51E-06 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 8.74E-14 6.25E-15 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 4.40E-20 3.37E-10 3.01E-11 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.51E-06 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.80E-06 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.51E-06 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.51E-06 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.58E-09 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 5.62E-20 1.28E-17 1.05E-06 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.80E-06 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 5.62E-20 1.28E-17 1.05E-06 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.72E-11 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.72E-11 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 4.69E-19 1.69E-10 7.58E-11 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.72E-11 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.72E-11 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.80E-06 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 5.62E-20 1.28E-17 1.05E-06 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 4.69E-19 1.69E-10 7.58E-11 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 8.74E-14 6.25E-15 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.72E-11 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 5.62E-20 1.28E-17 1.05E-06 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 5.88E-17 1.58E-09 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.80E-06 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.80E-06 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 13 -42.384648188594 0.000E+00 3.802E-06 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.27E-15 1.96E-16 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.65E-06 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 5.26E-15 5.23E-16 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 1.19E-11 2.59E-12 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.65E-06 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.28E-06 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.65E-06 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.65E-06 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.79E-10 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 1.88E-19 9.72E-08 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.28E-06 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 1.88E-19 9.72E-08 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.43E-11 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.43E-11 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 1.94E-20 5.31E-11 4.13E-11 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.43E-11 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.43E-11 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.28E-06 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 1.88E-19 9.72E-08 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 1.94E-20 5.31E-11 4.13E-11 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 5.26E-15 5.23E-16 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.43E-11 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 1.88E-19 9.72E-08 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 1.76E-18 1.40E-10 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.28E-06 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.28E-06 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 14 -42.384648188594 -7.105E-15 3.275E-06 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 1.26E-15 2.97E-17 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.27E-07 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 1.07E-15 8.08E-17 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 1.02E-11 6.96E-13 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.27E-07 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.97E-07 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.27E-07 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.27E-07 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.98E-10 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 2.79E-20 1.08E-07 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.97E-07 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 2.79E-20 1.08E-07 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.25E-12 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.25E-12 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 6.50E-12 2.58E-12 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.25E-12 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.25E-12 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.97E-07 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 2.79E-20 1.08E-07 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.50E-12 2.58E-12 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 1.07E-15 8.08E-17 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.25E-12 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 2.79E-20 1.08E-07 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 2.35E-19 7.39E-11 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.97E-07 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.97E-07 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 15 -42.384648188594 0.000E+00 6.966E-07 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 7.80E-17 2.72E-18 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.77E-07 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 6.43E-17 6.72E-18 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 3.96E-13 6.04E-14 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.77E-07 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.00E-07 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 9.99E-21 4.77E-07 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.77E-07 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.40E-11 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.01E-08 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.00E-07 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.01E-08 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 8.22E-13 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 8.22E-13 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 2.06E-12 1.55E-12 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 8.22E-13 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 8.22E-13 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.00E-07 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.01E-08 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 2.06E-12 1.55E-12 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 6.43E-17 6.72E-18 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 8.22E-13 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.01E-08 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.53E-12 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.00E-07 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.00E-07 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 16 -42.384648188594 0.000E+00 6.004E-07 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 1.57E-17 4.16E-19 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.13E-07 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 1.31E-17 1.04E-18 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 2.13E-13 1.64E-14 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.13E-07 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.28E-07 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.13E-07 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.13E-07 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.10E-11 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.12E-08 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.28E-07 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.12E-08 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.26E-14 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.26E-14 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 2.46E-13 8.93E-14 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.26E-14 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.26E-14 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.28E-07 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.12E-08 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 2.53E-13 8.93E-14 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 1.31E-17 1.04E-18 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.26E-14 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.12E-08 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.48E-12 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.28E-07 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.28E-07 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 17 -42.384648188594 0.000E+00 1.280E-07 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 9.70E-19 3.80E-20 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.63E-08 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 7.86E-19 8.67E-20 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 1.85E-14 1.43E-15 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.63E-08 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.10E-07 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.63E-08 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.63E-08 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.00E-12 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.05E-09 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.10E-07 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.05E-09 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.80E-14 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.80E-14 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 8.73E-14 5.95E-14 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.80E-14 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.80E-14 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.10E-07 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.05E-09 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 8.06E-14 5.95E-14 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 7.86E-19 8.67E-20 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 2.80E-14 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.05E-09 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.06E-13 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.10E-07 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.10E-07 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 18 -42.384648188594 7.105E-15 1.102E-07 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 1.95E-19 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.06E-08 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 1.60E-19 1.35E-20 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 9.92E-15 3.89E-16 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.06E-08 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.36E-08 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.06E-08 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.06E-08 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.12E-13 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.16E-09 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.36E-08 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.16E-09 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.45E-15 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.45E-15 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 7.35E-15 3.13E-15 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.45E-15 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.45E-15 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.36E-08 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.16E-09 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 9.87E-15 3.13E-15 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 1.60E-19 1.35E-20 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.45E-15 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.16E-09 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.64E-13 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.36E-08 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.36E-08 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 19 -42.384648188594 -7.105E-15 2.356E-08 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 1.21E-20 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.57E-08 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 6.86E-16 3.42E-17 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.57E-08 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.03E-08 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.57E-08 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.57E-08 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.67E-13 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.09E-10 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.03E-08 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.09E-10 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.56E-16 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.56E-16 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 4.44E-15 2.23E-15 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.56E-16 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.56E-16 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.03E-08 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.09E-10 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 3.24E-15 2.23E-15 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.56E-16 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.09E-10 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.44E-14 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.03E-08 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.03E-08 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 20 -42.384648188594 0.000E+00 2.026E-08 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.75E-09 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 3.51E-16 9.34E-18 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.75E-09 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.34E-09 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.75E-09 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.75E-09 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.43E-14 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.20E-10 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.34E-09 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.20E-10 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.97E-17 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.97E-17 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 4.61E-16 1.12E-16 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.97E-17 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.97E-17 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.34E-09 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.20E-10 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 3.16E-16 1.12E-16 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 4.97E-17 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.20E-10 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.77E-15 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.34E-09 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.34E-09 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 21 -42.384648188594 -7.105E-15 4.338E-09 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.86E-09 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 2.53E-17 8.23E-19 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.86E-09 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.72E-09 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.86E-09 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.86E-09 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.33E-15 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.14E-11 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.72E-09 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.14E-11 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.28E-17 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.28E-17 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 2.01E-16 8.30E-17 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.28E-17 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.28E-17 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.72E-09 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.14E-11 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 1.72E-16 8.31E-17 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.28E-17 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.14E-11 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 6.79E-16 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.72E-09 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.72E-09 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 22 -42.384648188594 0.000E+00 3.724E-09 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.86E-10 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 1.25E-17 2.28E-19 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.86E-10 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.99E-10 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.86E-10 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.86E-10 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.92E-15 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.25E-11 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.99E-10 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.25E-11 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.71E-18 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.71E-18 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 2.17E-17 4.09E-18 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.71E-18 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.71E-18 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.99E-10 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.25E-11 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 1.40E-17 4.07E-18 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.71E-18 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.25E-11 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.68E-16 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.99E-10 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.99E-10 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 23 -42.384648188594 7.105E-15 7.989E-10 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.23E-10 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 9.32E-19 2.03E-20 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.23E-10 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.85E-10 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.23E-10 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.23E-10 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.23E-16 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.19E-12 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.85E-10 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.19E-12 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.13E-18 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.13E-18 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 8.99E-18 3.11E-18 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.13E-18 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.13E-18 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.85E-10 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.19E-12 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 7.45E-18 3.12E-18 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 1.13E-18 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.19E-12 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.21E-17 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.85E-10 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 6.85E-10 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 24 -42.384648188594 -7.105E-15 6.849E-10 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.25E-10 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 4.47E-19 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.25E-10 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.47E-10 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.25E-10 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.25E-10 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.08E-16 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-12 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.47E-10 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-12 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 5.88E-20 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 5.88E-20 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 9.71E-19 1.54E-19 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 5.88E-20 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 5.88E-20 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.47E-10 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-12 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.12E-19 1.51E-19 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 5.88E-20 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-12 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.75E-17 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.47E-10 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.47E-10 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 25 -42.384648188594 7.105E-15 1.472E-10 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 9.57E-11 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 3.42E-20 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 9.57E-11 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.26E-10 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 9.57E-11 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 9.57E-11 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 2.93E-17 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.24E-13 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.26E-10 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.24E-13 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.89E-20 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.89E-20 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 4.03E-19 1.20E-19 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.89E-20 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.89E-20 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.26E-10 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.24E-13 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 3.24E-19 1.26E-19 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 3.89E-20 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.24E-13 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 1.52E-18 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.26E-10 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.26E-10 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 26 -42.384648188594 0.000E+00 1.260E-10 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.30E-11 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 1.60E-20 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.30E-11 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.71E-11 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.30E-11 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.30E-11 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 6.10E-18 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-13 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.71E-11 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-13 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 4.34E-20 6.85E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.71E-11 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-13 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 2.72E-20 7.18E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-13 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 8.30E-19 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.71E-11 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.71E-11 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 27 -42.384648188594 0.000E+00 2.711E-11 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.75E-11 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 7.21E-21 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.75E-11 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.32E-11 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.75E-11 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.75E-11 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.65E-18 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-14 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.32E-11 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-14 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 1.80E-20 6.85E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.32E-11 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-14 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 1.43E-20 7.18E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.29E-14 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 7.17E-20 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.32E-11 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.32E-11 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 28 -42.384648188594 0.000E+00 2.319E-11 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.21E-12 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 7.21E-21 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.21E-12 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.00E-12 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.21E-12 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.21E-12 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 3.44E-19 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.40E-14 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.00E-12 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.40E-14 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 5.63E-21 6.85E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.00E-12 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.40E-14 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.85E-21 7.18E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.40E-14 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.95E-20 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.00E-12 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.00E-12 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 29 -42.384648188594 0.000E+00 4.996E-12 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.21E-12 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 7.21E-21 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.21E-12 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.27E-12 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.21E-12 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.21E-12 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 9.29E-20 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-15 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.27E-12 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-15 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 5.63E-21 6.85E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.27E-12 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-15 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.85E-21 7.18E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.35E-15 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.27E-12 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.27E-12 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 30 -42.384648188594 1.421E-14 4.268E-12 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 7.71E-13 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 7.21E-21 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 7.71E-13 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.21E-13 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 7.71E-13 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 7.71E-13 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 1.94E-20 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.46E-15 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.21E-13 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.46E-15 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 5.63E-21 6.85E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.21E-13 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.46E-15 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.85E-21 7.18E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.46E-15 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.21E-13 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.21E-13 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 31 -42.384648188594 -7.105E-15 9.205E-13 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.88E-13 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 7.21E-21 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.88E-13 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.86E-13 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.88E-13 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 5.88E-13 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.41E-16 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.86E-13 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.41E-16 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 5.63E-21 6.85E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.86E-13 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.41E-16 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.85E-21 7.18E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.41E-16 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.86E-13 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 7.86E-13 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 32 -42.384648188594 0.000E+00 7.858E-13 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.41E-13 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 7.21E-21 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.41E-13 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.70E-13 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.41E-13 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.41E-13 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.52E-16 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.70E-13 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.52E-16 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 5.63E-21 6.85E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.70E-13 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.52E-16 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.85E-21 7.18E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.52E-16 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.70E-13 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.70E-13 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 33 -42.384648188594 0.000E+00 1.696E-13 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.08E-13 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 7.21E-21 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.08E-13 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.45E-13 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.08E-13 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.08E-13 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.48E-17 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.45E-13 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.48E-17 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 5.63E-21 6.85E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.45E-13 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.48E-17 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.85E-21 7.18E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.48E-17 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.45E-13 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.45E-13 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 34 -42.384648188594 0.000E+00 1.447E-13 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.59E-14 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 7.21E-21 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.59E-14 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.13E-14 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.59E-14 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 2.59E-14 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.59E-17 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.13E-14 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.59E-17 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 5.63E-21 6.85E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.13E-14 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.59E-17 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.85E-21 7.18E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.59E-17 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.13E-14 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 3.13E-14 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 35 -42.384648188594 0.000E+00 3.126E-14 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.98E-14 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 7.21E-21 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.98E-14 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.66E-14 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.98E-14 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 1.98E-14 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.55E-18 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.66E-14 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.55E-18 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 5.63E-21 6.85E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.66E-14 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.55E-18 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.85E-21 7.18E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.55E-18 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.66E-14 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 2.66E-14 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 36 -42.384648188594 7.105E-15 2.665E-14 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.75E-15 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 7.21E-21 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.75E-15 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.76E-15 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.75E-15 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 4.75E-15 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.66E-18 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.76E-15 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.66E-18 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 5.63E-21 6.85E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.76E-15 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.66E-18 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.85E-21 7.18E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.66E-18 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.76E-15 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 5.76E-15 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 37 -42.384648188594 0.000E+00 5.760E-15 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.62E-15 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 7.21E-21 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.62E-15 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.91E-15 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.62E-15 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 3.62E-15 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.96E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.63E-19 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.91E-15 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.63E-19 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 5.63E-21 6.85E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.91E-15 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.63E-19 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.85E-21 7.18E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.63E-19 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.91E-15 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 4.91E-15 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 38 -42.384648188594 0.000E+00 4.908E-15 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.70E-16 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 7.21E-21 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.70E-16 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.06E-15 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.70E-16 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 8.70E-16 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.96E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.74E-19 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.06E-15 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.74E-19 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 5.63E-21 6.85E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.06E-15 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.74E-19 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.85E-21 7.18E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.74E-19 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.06E-15 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 1.06E-15 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 39 -42.384648188594 0.000E+00 1.062E-15 0.000E+00 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 7.86E-21 1.99E-21 1.99E-21 7.50E-21 2.29E-21 1.71E-21 7.82E-21 3.24E-21 3.95E-21 4.16E-21 3.16E-21 9.82E-22 8.90E-21 5.32E-21 7.73E-21 7.73E-21 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.55E-21 3.68E-21 3.07E-21 8.45E-21 7.04E-21 4.38E-21 1.04E-21 7.42E-21 4.73E-21 9.84E-21 1.56E-21 5.09E-21 9.06E-21 5.47E-21 6.50E-21 5.83E-21 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.96E-21 3.70E-21 6.30E-21 4.43E-21 9.42E-21 5.50E-21 1.87E-21 2.85E-21 2.57E-21 1.61E-21 3.63E-21 1.91E-21 6.35E-21 3.22E-21 5.43E-21 7.61E-21 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.57E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.64E-16 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.55E-21 3.68E-21 2.74E-21 9.64E-21 2.54E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 2.08E-21 4.25E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.86E-21 3.86E-21 4.23E-21 6.54E-21 5.69E-21 1.67E-21 2.20E-21 2.33E-21 3.80E-21 4.55E-21 4.01E-21 8.67E-21 4.97E-21 2.54E-21 7.21E-21 6.30E-21 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 3.96E-21 7.18E-21 7.59E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.21E-21 7.61E-21 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 6.00E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.64E-16 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 9.39E-21 5.40E-21 5.40E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 2.76E-21 2.76E-21 9.23E-21 8.37E-21 4.87E-21 4.87E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.04E-16 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 9.39E-21 4.51E-21 8.07E-21 8.73E-21 7.51E-21 6.06E-21 3.38E-21 6.05E-21 2.54E-21 9.23E-21 8.37E-21 6.36E-21 2.37E-21 9.37E-21 6.16E-21 7.24E-21 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.96E-21 7.60E-21 7.18E-21 4.47E-21 3.21E-21 5.50E-21 1.87E-21 2.77E-21 1.53E-21 1.61E-21 3.55E-21 2.34E-21 6.35E-21 2.33E-21 2.22E-21 7.61E-21 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.64E-16 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.97E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.99E-21 5.86E-21 3.36E-21 2.69E-21 4.88E-21 4.23E-21 2.60E-21 8.81E-22 1.95E-21 1.38E-21 2.75E-21 8.44E-21 3.14E-21 3.38E-21 1.00E-20 6.64E-16 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 6.94E-21 3.36E-21 3.36E-21 5.83E-21 6.88E-21 1.55E-21 5.87E-21 2.07E-21 3.96E-22 3.84E-21 3.52E-21 9.45E-21 9.18E-21 3.00E-21 8.67E-21 5.24E-21 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.71E-20 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.04E-16 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.71E-20 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.92E-21 4.45E-21 4.45E-21 5.04E-21 5.04E-21 5.20E-21 2.39E-21 8.02E-21 8.02E-21 1.53E-21 2.72E-21 2.72E-21 4.35E-21 6.05E-21 8.37E-21 8.37E-21 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 6.00E-21 5.38E-21 4.55E-21 3.98E-21 1.78E-21 1.67E-21 5.14E-21 9.36E-21 4.31E-21 5.01E-21 5.19E-21 5.63E-21 6.85E-21 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.04E-16 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.71E-20 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 5.35E-21 5.52E-21 8.50E-21 7.04E-21 9.92E-21 4.55E-21 3.98E-21 2.49E-21 3.73E-21 5.14E-21 9.36E-21 7.05E-21 9.00E-21 5.19E-21 6.85E-21 7.18E-21 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.55E-21 3.68E-21 2.74E-21 2.55E-21 9.64E-21 4.38E-21 1.04E-21 8.39E-21 4.31E-21 9.84E-21 4.25E-21 2.08E-21 9.06E-21 5.47E-21 9.61E-21 2.92E-21 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.19E-21 4.02E-21 7.61E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 9.46E-21 4.23E-21 2.02E-21 5.97E-21 3.53E-21 8.33E-21 2.69E-21 6.55E-21 3.56E-21 1.38E-21 2.92E-21 6.20E-21 4.68E-21 6.81E-21 6.08E-21 9.48E-21 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.33E-21 3.79E-21 8.40E-21 2.41E-21 8.08E-21 9.87E-21 1.06E-21 7.40E-21 5.42E-21 5.09E-21 6.88E-21 1.46E-21 7.63E-21 3.79E-21 4.01E-21 1.71E-20 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.19E-21 4.02E-21 7.62E-21 7.98E-21 8.36E-21 5.33E-21 2.52E-21 1.55E-21 2.61E-21 1.37E-21 4.44E-21 4.51E-21 3.04E-21 9.10E-21 7.00E-21 3.39E-21 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.04E-16 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.89E-21 3.82E-21 3.82E-21 6.02E-21 6.02E-21 1.13E-21 1.58E-21 9.55E-21 9.55E-21 3.83E-21 7.00E-21 7.00E-21 8.43E-21 5.35E-21 5.35E-21 2.45E-21 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.94E-21 4.94E-21 3.15E-21 5.34E-21 5.52E-21 1.45E-21 6.87E-21 4.76E-21 9.70E-21 5.15E-21 5.21E-21 1.12E-21 7.31E-21 2.02E-21 9.62E-21 9.04E-16 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 40 -42.384648188594 0.000E+00 9.040E-16 0.000E+00 scprqt: WARNING - nstep= 40 was not enough SCF cycles to converge; maximum residual= 9.040E-16 exceeds tolwfr= 1.000E-20 ioarr: writing density data ioarr: file name is GaPo_DS13_DEN9 ioarr: data written to disk file GaPo_DS13_DEN9 ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file GaPo_DS13_1WF9 loper3 : ek2= 3.9043694982E+01 f-sum rule ratio= 1.0953772254E+00 Eight components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.52047423E+01 eigvalue= 2.35015962E+00 local= -1.07148049E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs kin1= -4.27675743E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00 7,8,9: eventually, occupation + non-local contributions edocc= 1.10343871E+01 enl0= -5.13316037E+00 enl1= -4.20017221E+01 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -4.23846482E+01 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.4238464819E+02 Ha. Also 2DEtotal= -0.115334493163E+04 eV ( non-var. 2DEtotal : -4.2384648189E+01 Ha) loper3 : exiting ================================================================================ ---- first-order wavefunction calculations are completed ---- Total localisation tensor (bohr^2) in cartesian coordinates WARNING : still subject to testing - especially symmetries. WARNING : Localization tensor in reciprocal space incomplete, transformation to cartesian coordinates may be wrong. respfn : d/dk was computed, but no 2DTE, so no DDB output. respfn : exiting ================================================================================ == DATASET 14 ================================================================== dtsetcopy : copying area algalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area kberry the actual size ( 20) of the index ( 2) differs from its standard size ( 1) dtsetcopy : copying area nband the actual size ( 64) of the index ( 1) differs from its standard size ( 1) dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 2) differs from its standard size ( 0) dtsetcopy : copying area shiftk the actual size ( 8) of the index ( 2) differs from its standard size ( 1) mkfilename : getwfk/=0, take file _WFK from output of DATASET 12. mkfilename : getwfq/=0, take file _WFQ from output of DATASET 13. mkfilename : getddk/=0, take file _1WF from output of DATASET 13. getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. Unit cell volume ucvol= 2.8529153E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees setup1 : take into account q-point for computing boxcut. getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 1024 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 nband: | nband: 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 | 16 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 istwfk: | istwfk: 1 1 1 1 1 1 1 1 1 1 1 1 | 2 1 3 1 1 1 1 1 6 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 4 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 8 1 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 hdr_check: WARNING - For k point number 1 input istwfk= 1 not equal disk file istwfk= 2 hdr_check: WARNING - For k point number 3 input istwfk= 1 not equal disk file istwfk= 3 hdr_check: WARNING - For k point number 9 input istwfk= 1 not equal disk file istwfk= 6 hdr_check: WARNING - For k point number 11 input istwfk= 1 not equal disk file istwfk= 7 hdr_check: WARNING - For k point number 33 input istwfk= 1 not equal disk file istwfk= 4 hdr_check: WARNING - For k point number 35 input istwfk= 1 not equal disk file istwfk= 5 hdr_check: WARNING - For k point number 41 input istwfk= 1 not equal disk file istwfk= 8 hdr_check: WARNING - For k point number 43 input istwfk= 1 not equal disk file istwfk= 9 kpt: | kpt: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000 | -0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000 0.0000000 wtk: | wtk: 0.016 0.016 0.016 0.016 0.016 | 0.016 0.016 0.016 0.016 0.016 occ: | occ: 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 4 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 12 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 13 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 13 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 14 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 14 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 15 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 15 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 16 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 16 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 17 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 17 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 18 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 18 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 19 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 19 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 20 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 20 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 32 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 33 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 33 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 34 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 34 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 35 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 35 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 36 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 36 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 37 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 37 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 38 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 38 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 39 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 39 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 40 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 40 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 44 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 45 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 45 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 46 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 46 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 47 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 47 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 48 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 48 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 49 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 49 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 50 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 50 initwf : 16 bands have been initialized from disk initwf : the number of similar message is sufficient... stop printing them - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 4 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 5 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 6 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 7 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 8 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 9 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 10 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 11 1234 - newkpt: read input wf with ikpt,npw= 12 1217, make ikpt,npw= 12 1217 - newkpt: read input wf with ikpt,npw= 13 1227, make ikpt,npw= 13 1227 - newkpt: read input wf with ikpt,npw= 14 1211, make ikpt,npw= 14 1211 - newkpt: read input wf with ikpt,npw= 15 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 16 1243, make ikpt,npw= 16 1243 - newkpt: read input wf with ikpt,npw= 17 1227, make ikpt,npw= 17 1227 - newkpt: read input wf with ikpt,npw= 18 1243, make ikpt,npw= 18 1243 - newkpt: read input wf with ikpt,npw= 19 1217, make ikpt,npw= 19 1217 - newkpt: read input wf with ikpt,npw= 20 1211, make ikpt,npw= 20 1211 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 21 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 22 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 23 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 24 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 25 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 26 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 27 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 28 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 29 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 30 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 31 1216 - newkpt: read input wf with ikpt,npw= 32 1217, make ikpt,npw= 32 1217 - newkpt: read input wf with ikpt,npw= 33 597, make ikpt,npw= 33 1194 - newkpt: read input wf with ikpt,npw= 34 1217, make ikpt,npw= 34 1217 - newkpt: read input wf with ikpt,npw= 35 617, make ikpt,npw= 35 1234 - newkpt: read input wf with ikpt,npw= 36 1217, make ikpt,npw= 36 1217 - newkpt: read input wf with ikpt,npw= 37 1217, make ikpt,npw= 37 1217 - newkpt: read input wf with ikpt,npw= 38 1211, make ikpt,npw= 38 1211 - newkpt: read input wf with ikpt,npw= 39 1217, make ikpt,npw= 39 1217 - newkpt: read input wf with ikpt,npw= 40 1216, make ikpt,npw= 40 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 41 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 42 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 43 1194 - newkpt: read input wf with ikpt,npw= 44 1217, make ikpt,npw= 44 1217 - newkpt: read input wf with ikpt,npw= 45 1217, make ikpt,npw= 45 1217 - newkpt: read input wf with ikpt,npw= 46 1216, make ikpt,npw= 46 1216 - newkpt: read input wf with ikpt,npw= 47 1217, make ikpt,npw= 47 1217 - newkpt: read input wf with ikpt,npw= 48 1211, make ikpt,npw= 48 1211 - newkpt: read input wf with ikpt,npw= 49 1227, make ikpt,npw= 49 1227 - newkpt: read input wf with ikpt,npw= 50 1211, make ikpt,npw= 50 1211 - newkpt : prtvol=0 or 1, do not print more k-points. respfn : eigen0 array isppol= 1, k point number 1 -3.814039E-01 -3.807855E-01 -3.807855E-01 -3.778020E-01 -3.778020E-01 -3.778020E-01 7.523120E-02 7.523120E-02 7.523120E-02 1.078574E-01 2.075788E-01 2.075788E-01 2.075788E-01 3.770504E-01 4.429320E-01 4.429320E-01 isppol= 1, k point number 2 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 3 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 4 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 5 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 6 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 7 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 8 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 9 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 10 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 11 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 12 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 13 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 14 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 15 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 16 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 17 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 18 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 19 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 20 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 21 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 22 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 23 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 24 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 25 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 26 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 27 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 28 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 29 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 30 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 31 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 32 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 33 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 34 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 35 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 36 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 37 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 38 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 39 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 40 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 41 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 42 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 43 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 44 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 45 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 46 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 47 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 48 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 49 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 50 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 respfn : prtvol=0, 1 or 2, stop printing eigen0. symatm: atom number 1 is reached starting at atom 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symatm: atom number 2 is reached starting at atom 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 mkrho : number of one-way 3D ffts skipped in mkrho until now = 448 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ==> initialize data related to q vector <== respfn : the norm of the phonon wavelength (as input) was small (<1.d-7). q has been set exactly to (0 0 0) symq3 : found symmetry 1 preserves q symq3 : found symmetry 1 + TimeReversal preserves q symq3 : found symmetry 2 preserves q symq3 : found symmetry 2 + TimeReversal preserves q symq3 : found symmetry 3 preserves q symq3 : found symmetry 3 + TimeReversal preserves q symq3 : found symmetry 4 preserves q symq3 : found symmetry 4 + TimeReversal preserves q symq3 : found symmetry 5 preserves q symq3 : found symmetry 5 + TimeReversal preserves q symq3 : found symmetry 6 preserves q symq3 : found symmetry 6 + TimeReversal preserves q symq3 : found symmetry 7 preserves q symq3 : found symmetry 7 + TimeReversal preserves q symq3 : found symmetry 8 preserves q symq3 : found symmetry 8 + TimeReversal preserves q symq3 : found symmetry 9 preserves q symq3 : found symmetry 9 + TimeReversal preserves q symq3 : found symmetry 10 preserves q symq3 : found symmetry 10 + TimeReversal preserves q symq3 : found symmetry 11 preserves q symq3 : found symmetry 11 + TimeReversal preserves q symq3 : found symmetry 12 preserves q symq3 : found symmetry 12 + TimeReversal preserves q symq3 : found symmetry 13 preserves q symq3 : found symmetry 13 + TimeReversal preserves q symq3 : found symmetry 14 preserves q symq3 : found symmetry 14 + TimeReversal preserves q symq3 : found symmetry 15 preserves q symq3 : found symmetry 15 + TimeReversal preserves q symq3 : found symmetry 16 preserves q symq3 : found symmetry 16 + TimeReversal preserves q symq3 : found symmetry 17 preserves q symq3 : found symmetry 17 + TimeReversal preserves q symq3 : found symmetry 18 preserves q symq3 : found symmetry 18 + TimeReversal preserves q symq3 : found symmetry 19 preserves q symq3 : found symmetry 19 + TimeReversal preserves q symq3 : found symmetry 20 preserves q symq3 : found symmetry 20 + TimeReversal preserves q symq3 : found symmetry 21 preserves q symq3 : found symmetry 21 + TimeReversal preserves q symq3 : found symmetry 22 preserves q symq3 : found symmetry 22 + TimeReversal preserves q symq3 : found symmetry 23 preserves q symq3 : found symmetry 23 + TimeReversal preserves q symq3 : found symmetry 24 preserves q symq3 : found symmetry 24 + TimeReversal preserves q symq3 : able to use time-reversal symmetry. (except for gamma, not yet able to use time-reversal symmetry) ================================================================================ Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.2250000 5.2250000 G(1)= -0.0956938 0.0956938 0.0956938 R(2)= 5.2250000 0.0000000 5.2250000 G(2)= 0.0956938 -0.0956938 0.0956938 R(3)= 5.2250000 5.2250000 0.0000000 G(3)= 0.0956938 0.0956938 -0.0956938 Unit cell volume ucvol= 2.8529153E+02 bohr^3 Unit cell volume ucvol= 2.8529153E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees The perturbation idir= 2 ipert= 1 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 1 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 2 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 2 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 2 ipert= 4 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. The perturbation idir= 3 ipert= 4 is symmetric of a previously calculated perturbation. So, its SCF calculation is not needed. -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 1 along direction 1 loper3 2 nkpt 64 insy3 : found 2 symmetries that leave the perturbation invariant : 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 symatm: atom number 1 is reached starting at atom 1 1 symatm: atom number 2 is reached starting at atom 2 2 symkpt : found identity, with number 1 symkpt : the number of k-points, thanks to the symmetries, is reduced to 24 . getmpw: optimal value of mpw= 1243 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 384 natom 2 | date 20090921 bantot 1024 natom 2 nkpt 24 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 hdr_check: WARNING - input nkpt= 24 not equal disk file nkpt= 64 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the number, position, or weight of k-points * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 wfsinp: inside loop, init ikpt0,isppol0= 13 1 wfsinp: inside loop, init ikpt0,isppol0= 14 1 wfsinp: inside loop, init ikpt0,isppol0= 15 1 wfsinp: inside loop, init ikpt0,isppol0= 16 1 wfsinp: inside loop, init ikpt0,isppol0= 17 1 wfsinp: inside loop, init ikpt0,isppol0= 18 1 wfsinp: inside loop, init ikpt0,isppol0= 19 1 wfsinp: inside loop, init ikpt0,isppol0= 20 1 wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 wfsinp: inside loop, init ikpt0,isppol0= 33 1 wfsinp: inside loop, init ikpt0,isppol0= 34 1 wfsinp: inside loop, init ikpt0,isppol0= 35 1 wfsinp: inside loop, init ikpt0,isppol0= 36 1 wfsinp: inside loop, init ikpt0,isppol0= 37 1 wfsinp: inside loop, init ikpt0,isppol0= 38 1 wfsinp: inside loop, init ikpt0,isppol0= 39 1 wfsinp: inside loop, init ikpt0,isppol0= 40 1 wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 wfsinp: inside loop, init ikpt0,isppol0= 45 1 wfsinp: inside loop, init ikpt0,isppol0= 46 1 wfsinp: inside loop, init ikpt0,isppol0= 47 1 wfsinp: inside loop, init ikpt0,isppol0= 48 1 wfsinp: inside loop, init ikpt0,isppol0= 49 1 wfsinp: inside loop, init ikpt0,isppol0= 50 1 - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 5 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 6 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 7 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 8 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 9 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 10 1234 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 11 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 12 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 13 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 14 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 16 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 17 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 18 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 19 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 20 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 21 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 22 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 23 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 24 1194 getmpw: optimal value of mpw= 1243 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 384 natom 2 | date 20090918 bantot 1024 natom 2 nkpt 24 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 hdr_check: WARNING - input nkpt= 24 not equal disk file nkpt= 64 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the number, position, or weight of k-points * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 wfsinp: inside loop, init ikpt0,isppol0= 13 1 wfsinp: inside loop, init ikpt0,isppol0= 14 1 wfsinp: inside loop, init ikpt0,isppol0= 15 1 wfsinp: inside loop, init ikpt0,isppol0= 16 1 wfsinp: inside loop, init ikpt0,isppol0= 17 1 wfsinp: inside loop, init ikpt0,isppol0= 18 1 wfsinp: inside loop, init ikpt0,isppol0= 19 1 wfsinp: inside loop, init ikpt0,isppol0= 20 1 wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 wfsinp: inside loop, init ikpt0,isppol0= 33 1 wfsinp: inside loop, init ikpt0,isppol0= 34 1 wfsinp: inside loop, init ikpt0,isppol0= 35 1 wfsinp: inside loop, init ikpt0,isppol0= 36 1 wfsinp: inside loop, init ikpt0,isppol0= 37 1 wfsinp: inside loop, init ikpt0,isppol0= 38 1 wfsinp: inside loop, init ikpt0,isppol0= 39 1 wfsinp: inside loop, init ikpt0,isppol0= 40 1 wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 wfsinp: inside loop, init ikpt0,isppol0= 45 1 wfsinp: inside loop, init ikpt0,isppol0= 46 1 wfsinp: inside loop, init ikpt0,isppol0= 47 1 wfsinp: inside loop, init ikpt0,isppol0= 48 1 wfsinp: inside loop, init ikpt0,isppol0= 49 1 wfsinp: inside loop, init ikpt0,isppol0= 50 1 - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 5 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 6 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 7 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 8 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 9 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 10 1234 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 11 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 12 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 13 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 14 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 16 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 17 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 18 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 19 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 20 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 21 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 22 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 23 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 24 1194 loper3 : eigenq array isppol= 1, k point number 1 -3.814039E-01 -3.807855E-01 -3.807855E-01 -3.778020E-01 -3.778020E-01 -3.778020E-01 7.523120E-02 7.523120E-02 7.523120E-02 1.078574E-01 2.075788E-01 2.075788E-01 2.075788E-01 3.770504E-01 4.429320E-01 4.429320E-01 isppol= 1, k point number 2 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 3 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 4 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 5 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 6 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 7 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 8 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 9 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 10 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 11 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 12 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 13 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 14 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 15 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 16 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 17 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 18 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 19 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 20 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 21 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 22 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 23 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 24 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 Initialisation of the first-order wave-functions : ireadwf= 0 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 1 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 2 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 3 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 4 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 5 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 6 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 7 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 8 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 9 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 10 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 11 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 12 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 13 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 14 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 15 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 16 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 17 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 18 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 19 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 20 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 21 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 22 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 23 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 24 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 scfcv3, nstep= 24 ITER STEP NUMBER 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 3.04E-02 6.40E+01 8.77E+01 4.53E+01 8.49E+01 8.29E+01 1.80E+00 2.82E+00 3.17E+00 1.50E-01 6.68E-01 8.87E-01 1.06E+00 6.25E-01 2.19E+00 3.75E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53767 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 2.63E+01 5.33E+01 6.45E+01 8.03E+01 8.25E+01 1.41E+01 2.27E+00 1.59E+00 1.86E+00 2.25E-01 1.24E+00 1.38E+00 5.00E-01 9.09E-01 2.85E+00 2.27E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53774 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 2.32E+01 4.07E+01 7.65E+01 7.27E+01 8.67E+01 1.58E+01 6.01E-01 1.41E+00 1.27E+00 2.95E+00 1.77E+00 1.80E+00 5.44E-01 2.62E+00 1.97E-01 4.06E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53781 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 1.66E+01 8.62E+01 8.48E+01 4.78E+01 8.84E+01 7.72E+00 2.10E+00 2.23E+00 2.64E+00 2.70E-01 1.21E+00 3.44E-01 4.35E-01 5.08E-01 3.23E+00 2.84E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53788 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 3.70E+01 7.21E+01 8.14E+01 6.96E+01 7.88E+01 6.53E+00 2.68E+00 1.51E+00 1.53E+00 1.34E+00 4.12E-01 2.08E-01 2.00E-01 6.96E-01 1.43E+00 4.47E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53795 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 3.94E+01 6.96E+01 5.89E+01 6.73E+01 8.70E+01 9.99E+00 1.49E+00 9.34E-01 1.08E+00 2.09E+00 2.71E-01 2.43E+00 4.63E-01 5.84E+00 1.29E+00 2.46E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53802 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 3.13E+01 7.22E+01 7.56E+01 6.77E+01 6.32E+01 1.00E+01 2.08E+00 9.95E-01 1.68E+00 1.96E+00 1.86E-01 1.54E+00 2.45E-01 7.44E-01 4.38E+00 1.22E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53809 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 1.22E+01 7.86E+01 8.31E+01 5.53E+01 9.16E+01 7.79E+00 1.04E-01 1.98E+00 1.98E+00 3.13E-01 1.76E+00 2.50E+00 7.72E-01 2.55E+00 5.62E-01 1.34E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53816 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 4.12E+01 7.56E+01 8.64E+01 6.30E+01 5.79E+01 7.24E+00 1.52E+00 1.29E+00 1.27E+00 1.97E+00 3.33E-01 2.41E+00 2.42E-01 2.29E+00 1.56E+00 8.11E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53823 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 4.80E+01 8.44E+01 6.87E+01 7.33E+01 8.35E+01 4.42E+00 1.28E+00 5.85E-01 8.57E-01 2.68E+00 1.80E+00 6.91E-01 1.06E+00 7.02E+00 4.96E-01 9.20E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53830 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 4.98E+01 4.36E+01 8.40E+01 9.13E+01 6.01E+01 8.81E+00 3.26E+00 3.71E-01 1.66E+00 1.58E+00 3.94E-01 9.52E-01 1.96E+00 7.94E-01 3.03E+00 1.70E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53837 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 2.63E+01 5.41E+01 6.38E+01 7.08E+01 9.18E+01 1.41E+01 2.27E+00 1.18E+00 2.19E+00 2.25E-01 9.32E-01 1.89E-01 5.00E-01 2.72E+00 1.21E+00 2.27E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53844 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 3.66E+01 5.48E+01 1.68E+01 8.91E+01 7.67E+01 1.43E+01 2.23E+00 7.07E-01 1.19E+00 1.96E-01 1.37E-01 5.72E-01 8.00E-01 2.48E+00 3.38E+00 1.38E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53851 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 4.46E+01 6.84E+01 6.08E+01 7.04E+01 7.52E+01 1.07E+01 1.56E+00 9.13E-01 6.72E-01 1.11E+00 2.04E+00 2.66E+00 2.24E-01 5.40E+00 2.46E-01 5.32E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53858 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 5.55E+01 4.87E+01 8.80E+01 3.73E+01 9.12E+01 7.96E+00 1.85E+00 1.07E+00 1.22E+00 2.33E+00 4.09E-01 1.46E+00 6.96E-01 4.25E+00 5.25E+00 1.84E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53865 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 3.13E+01 7.22E+01 7.56E+01 6.77E+01 6.32E+01 1.00E+01 2.08E+00 9.95E-01 1.68E+00 1.96E+00 1.86E-01 1.54E+00 2.45E-01 7.44E-01 4.38E+00 1.22E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53872 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 3.94E+01 6.96E+01 5.89E+01 6.73E+01 8.70E+01 9.99E+00 1.49E+00 9.34E-01 1.08E+00 2.09E+00 2.71E-01 2.43E+00 4.63E-01 5.84E+00 1.29E+00 2.46E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53879 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 4.24E+01 7.47E+01 6.64E+01 6.79E+01 8.10E+01 8.27E+00 5.69E-01 1.30E+00 2.21E-01 1.69E-01 2.34E+00 1.78E+00 1.99E+00 2.57E+01 3.74E-01 1.53E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53886 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 2.26E+01 8.74E+01 8.53E+01 8.76E+01 3.01E+01 7.60E+00 1.60E+00 1.39E+00 2.02E+00 2.12E+00 3.17E-01 5.55E-01 1.88E+00 3.23E+00 1.17E+00 1.34E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53893 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 4.12E+01 7.56E+01 8.64E+01 6.30E+01 5.79E+01 7.24E+00 1.52E+00 1.29E+00 1.27E+00 1.97E+00 3.33E-01 2.41E+00 2.42E-01 2.29E+00 1.56E+00 8.11E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53900 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 3.83E+01 6.60E+01 8.64E+01 8.90E+01 6.09E+01 6.85E+00 6.22E-01 1.79E+00 2.60E-01 1.91E-01 2.18E+00 5.39E-01 1.96E+00 1.96E-01 6.02E-01 1.86E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53907 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 6.16E+01 5.88E+01 9.22E+01 4.15E+01 9.20E+01 5.97E+00 7.09E-01 1.96E-01 6.33E-01 1.51E+00 2.05E+00 1.62E-01 1.91E+00 1.37E+00 1.41E+01 1.65E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53914 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 4.46E+01 6.84E+01 6.08E+01 7.04E+01 7.52E+01 1.07E+01 1.56E+00 9.13E-01 6.72E-01 1.11E+00 2.04E+00 2.66E+00 2.24E-01 5.40E+00 2.46E-01 5.32E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53921 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 2.32E+01 4.46E+01 7.47E+01 7.17E+01 8.77E+01 1.58E+01 6.01E-01 1.04E+00 1.60E+00 2.95E+00 1.77E-01 1.79E+00 5.44E-01 2.62E+00 1.53E-01 4.47E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53928 -ETOT 1 3827.5382634702 -3.700E+04 9.223E+01 3.929E+06 Simple mixing update: residual square of the potential : 1772571.54526594 ITER STEP NUMBER 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.03E-01 2.01E+00 3.89E+00 7.26E-01 3.73E+00 3.62E+00 1.91E-01 2.81E-01 3.17E-01 7.26E-01 3.44E-01 4.55E-01 5.33E-01 1.56E+00 2.14E-01 7.09E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53935 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.15E+00 1.26E+00 2.15E+00 3.75E+00 4.00E+00 1.44E+00 9.12E-01 2.46E-01 2.94E-01 3.47E-01 9.30E-02 1.15E-01 4.13E-01 3.55E-01 1.48E-01 1.05E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53942 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.14E+00 4.48E-01 3.42E+00 4.48E+00 4.01E+00 4.32E-01 8.10E-01 3.13E-01 2.68E-01 3.97E-01 4.11E-01 3.33E-01 1.94E-01 4.81E+00 2.20E-01 4.80E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53949 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 4.99E-01 4.02E+00 3.81E+00 9.46E-01 6.57E+00 5.55E-01 2.03E-01 2.66E-01 4.30E-01 4.67E-01 3.90E-01 3.87E-01 4.29E-01 1.63E-01 8.14E-01 6.26E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53956 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 1.28E+00 2.96E+00 3.72E+00 2.67E+00 3.26E+00 9.05E-01 2.75E-01 2.72E-01 2.70E-01 6.90E-01 4.36E-01 1.31E-01 1.10E-01 5.29E-01 5.61E-01 6.70E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53963 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 1.25E+00 3.10E+00 1.80E+00 2.91E+00 4.29E+00 1.25E+00 9.55E-01 2.29E-01 3.03E-01 1.73E-01 3.27E-01 1.76E-01 2.96E-01 2.63E+00 1.24E+00 1.24E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53970 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 9.99E-01 3.15E+00 3.11E+00 2.52E+00 2.32E+00 7.90E-01 1.01E+00 2.48E-01 3.24E-01 3.23E-01 2.36E-01 1.89E-01 2.12E-01 4.42E-01 3.15E+00 5.27E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53977 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 3.02E-01 3.52E+00 4.70E+00 1.71E+00 9.86E+00 2.73E-01 1.71E-01 2.73E-01 3.41E-01 4.76E-01 2.10E-01 4.83E-01 1.96E-01 3.47E+00 1.62E-01 1.03E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53984 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 1.37E+00 3.69E+00 4.13E+00 3.04E+00 1.78E+00 4.04E-01 1.33E+00 3.50E-01 2.80E-01 2.00E-01 3.86E-01 2.30E-01 2.14E-01 1.36E+00 1.00E+00 4.71E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53991 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 1.24E+00 7.36E+00 2.14E+00 3.54E+00 5.78E+00 2.67E-01 1.19E+00 1.75E-01 3.06E-01 1.49E+00 3.47E-01 5.25E-01 6.27E-01 4.83E+00 5.16E-01 9.48E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 53998 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 2.29E+00 5.44E-01 3.82E+00 4.65E+00 2.06E+00 9.26E-01 2.76E-01 1.03E-01 2.04E-01 2.14E-01 3.96E-01 3.59E-01 1.40E-01 3.70E-01 1.21E+00 2.02E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54005 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 1.15E+00 1.33E+00 2.10E+00 2.63E+00 5.09E+00 1.44E+00 9.12E-01 1.80E-01 3.55E-01 3.47E-01 3.15E-01 1.86E-01 4.13E-01 1.29E-01 4.35E-01 1.05E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54012 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 1.31E+00 1.15E+00 1.07E+00 4.01E+00 3.14E+00 1.78E+00 8.23E-01 2.60E-01 1.99E-01 3.03E-01 1.78E-01 2.21E-01 6.13E-01 2.94E-01 4.22E+00 2.10E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54019 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 1.74E+00 3.15E+00 1.81E+00 3.31E+00 3.01E+00 1.07E+00 7.02E-01 2.43E-01 1.51E-01 6.40E-01 1.75E-01 2.58E-01 1.28E-01 3.55E+00 3.73E-01 3.06E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54026 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 2.46E+00 1.08E+00 4.64E+00 5.05E-01 5.63E+00 5.47E-01 1.96E-01 3.56E-01 2.94E-01 2.50E-01 4.04E-01 1.03E-01 6.65E-01 2.36E+00 5.53E+00 9.58E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54033 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 9.99E-01 3.15E+00 3.11E+00 2.52E+00 2.32E+00 7.90E-01 1.01E+00 2.48E-01 3.24E-01 3.23E-01 2.36E-01 1.89E-01 2.12E-01 4.42E-01 3.15E+00 5.27E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54040 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 1.25E+00 3.10E+00 1.80E+00 2.91E+00 4.29E+00 1.25E+00 9.55E-01 2.29E-01 3.03E-01 1.73E-01 3.27E-01 1.76E-01 2.96E-01 2.63E+00 1.24E+00 1.24E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54047 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 1.59E+00 2.76E+00 2.58E+00 2.81E+00 3.16E+00 6.36E-01 8.16E-01 2.59E-01 1.37E-01 2.57E-01 7.98E-02 3.43E-01 2.47E-01 1.56E+01 5.73E-01 2.08E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54054 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 5.61E-01 4.30E+00 4.02E+00 4.71E+00 2.08E+00 2.48E-01 2.40E-01 1.01E-01 4.85E-01 3.68E-01 3.77E-01 7.83E-01 1.98E-01 1.45E+00 1.27E-01 1.24E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54061 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 1.37E+00 3.69E+00 4.13E+00 3.04E+00 1.79E+00 4.04E-01 1.33E+00 3.50E-01 2.80E-01 2.00E-01 3.86E-01 2.30E-01 2.14E-01 1.36E+00 1.00E+00 4.71E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54068 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 8.62E-01 1.89E+00 4.57E+00 4.92E+00 2.04E+00 4.51E-01 1.23E+00 1.64E-01 2.09E-01 3.07E-01 1.28E-01 7.37E-01 2.98E-01 1.33E-01 1.16E+00 2.91E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54075 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 2.15E+00 1.39E+00 3.89E+00 8.34E-01 1.08E+01 3.51E-01 4.97E-01 6.04E-02 2.27E-01 7.41E-01 1.30E-01 1.02E-01 2.17E+00 5.75E-01 9.78E+00 1.66E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54082 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 1.74E+00 3.15E+00 1.81E+00 3.31E+00 3.01E+00 1.07E+00 7.02E-01 2.43E-01 1.51E-01 6.40E-01 1.75E-01 2.58E-01 1.28E-01 3.55E+00 3.73E-01 3.06E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54089 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 1.14E+00 6.73E-01 3.27E+00 4.52E+00 3.99E+00 4.32E-01 8.10E-01 2.05E-01 3.83E-01 3.97E-01 9.62E-02 3.09E-01 1.94E-01 4.81E+00 1.61E-01 5.33E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54096 ETOT 2 1235.8883907464 -2.592E+03 1.564E+01 9.528E+05 Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.659 0.341 ITER STEP NUMBER 3 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 3.91E-02 2.98E-01 5.61E-01 1.31E-01 5.95E-01 5.78E-01 1.29E-02 2.08E-02 2.49E-02 7.66E-02 2.09E-02 2.58E-02 3.55E-02 2.03E-01 1.85E-02 8.80E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54103 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 2.13E-01 2.03E-01 3.43E-01 5.59E-01 5.97E-01 1.92E-01 6.48E-02 1.65E-02 2.02E-02 3.36E-02 8.18E-03 1.04E-02 4.28E-02 1.77E-02 1.43E-02 1.30E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54110 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 2.17E-01 8.13E-02 5.10E-01 6.88E-01 6.28E-01 7.23E-02 5.41E-02 2.03E-02 1.69E-02 4.50E-02 2.74E-02 1.92E-02 8.99E-03 3.89E-01 1.40E-02 3.53E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54117 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 9.04E-02 6.46E-01 6.05E-01 1.51E-01 1.05E+00 7.33E-02 1.96E-02 1.69E-02 3.80E-02 5.12E-02 2.07E-02 3.78E-02 4.14E-02 7.45E-03 3.99E-02 9.12E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54124 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 2.15E-01 4.55E-01 5.86E-01 4.05E-01 5.23E-01 1.24E-01 2.49E-02 1.78E-02 1.76E-02 5.34E-02 4.60E-02 8.30E-03 6.26E-03 5.87E-02 2.35E-02 6.20E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54131 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 2.09E-01 5.34E-01 2.97E-01 4.74E-01 6.78E-01 1.61E-01 7.71E-02 2.05E-02 2.27E-02 2.09E-02 3.30E-02 1.63E-02 2.21E-02 1.70E-01 5.38E-02 3.24E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54138 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 1.77E-01 5.34E-01 4.91E-01 4.16E-01 3.81E-01 1.05E-01 8.18E-02 2.34E-02 2.32E-02 4.03E-02 2.51E-02 2.18E-02 1.77E-02 2.60E-02 2.75E-01 2.63E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54145 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 5.81E-02 5.44E-01 7.02E-01 2.82E-01 1.75E+00 3.27E-02 1.72E-02 1.64E-02 3.51E-02 5.24E-02 1.33E-02 5.08E-02 3.24E-03 4.70E-01 1.54E-02 9.55E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54152 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 2.26E-01 6.53E-01 6.48E-01 5.05E-01 3.05E-01 5.40E-02 9.66E-02 3.06E-02 2.16E-02 2.58E-02 4.34E-02 3.26E-02 1.82E-02 7.71E-02 5.17E-02 2.33E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54159 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 2.13E-01 1.39E+00 3.54E-01 5.31E-01 8.88E-01 4.30E-02 8.12E-02 1.66E-02 1.82E-02 1.11E-01 2.47E-02 3.29E-02 4.66E-02 4.30E-01 3.36E-02 3.97E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54166 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 3.91E-01 9.88E-02 6.27E-01 7.01E-01 3.53E-01 1.24E-01 2.82E-02 5.81E-03 2.48E-02 2.64E-02 3.69E-02 2.01E-02 1.53E-02 3.32E-02 7.63E-02 2.13E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54173 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 2.12E-01 2.13E-01 3.34E-01 3.92E-01 7.64E-01 1.91E-01 6.48E-02 1.22E-02 2.50E-02 3.37E-02 1.63E-02 1.52E-02 4.28E-02 1.35E-02 1.95E-02 1.30E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54180 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 2.41E-01 1.97E-01 1.34E-01 6.46E-01 5.29E-01 2.24E-01 7.25E-02 2.88E-02 1.18E-02 2.94E-02 1.88E-02 1.20E-02 5.83E-02 1.69E-02 4.76E-01 2.46E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54187 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 2.96E-01 5.62E-01 2.97E-01 5.51E-01 4.89E-01 1.39E-01 5.93E-02 2.52E-02 1.03E-02 4.36E-02 1.90E-02 3.64E-02 7.20E-03 2.70E-01 1.78E-02 1.60E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54194 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 4.12E-01 1.87E-01 7.78E-01 9.54E-02 9.64E-01 6.60E-02 2.10E-02 2.14E-02 3.74E-02 3.16E-02 4.04E-02 9.15E-03 6.97E-02 1.51E-01 2.12E-01 2.06E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54201 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 1.77E-01 5.34E-01 4.91E-01 4.16E-01 3.81E-01 1.05E-01 8.18E-02 2.34E-02 2.32E-02 4.03E-02 2.51E-02 2.18E-02 1.77E-02 2.60E-02 2.74E-01 2.63E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54208 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 2.09E-01 5.34E-01 2.97E-01 4.74E-01 6.78E-01 1.60E-01 7.71E-02 2.05E-02 2.27E-02 2.09E-02 3.30E-02 1.63E-02 2.21E-02 1.70E-01 5.39E-02 3.24E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54215 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 2.71E-01 4.67E-01 4.57E-01 4.67E-01 5.47E-01 8.05E-02 7.07E-02 2.91E-02 1.23E-02 2.74E-02 6.02E-03 3.95E-02 4.18E-02 5.86E-01 5.59E-02 1.31E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54222 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 9.27E-02 7.62E-01 6.53E-01 8.18E-01 5.85E-02 3.53E-02 2.45E-02 1.09E-02 4.49E-02 4.55E-02 3.78E-02 8.50E-02 9.32E-03 9.44E-02 1.19E-02 1.16E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54229 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 2.26E-01 6.53E-01 6.48E-01 5.05E-01 3.06E-01 5.41E-02 9.66E-02 3.06E-02 2.16E-02 2.58E-02 4.34E-02 3.26E-02 1.83E-02 7.71E-02 5.18E-02 2.33E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54236 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 1.56E-01 3.23E-01 8.34E-01 8.15E-01 3.46E-01 5.97E-02 1.06E-01 1.37E-02 1.88E-02 3.51E-02 1.02E-02 7.73E-02 1.67E-02 1.07E-02 1.10E-01 1.76E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54243 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 3.71E-01 2.75E-01 6.48E-01 1.15E-01 1.85E+00 4.64E-02 4.82E-02 5.40E-03 2.64E-02 5.87E-02 1.14E-02 7.03E-03 1.83E-01 2.57E-02 6.30E-02 5.35E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54250 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 2.96E-01 5.62E-01 2.98E-01 5.51E-01 4.89E-01 1.39E-01 5.93E-02 2.52E-02 1.03E-02 4.36E-02 1.90E-02 3.64E-02 7.19E-03 2.70E-01 1.78E-02 1.60E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54257 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 2.17E-01 1.13E-01 4.89E-01 6.95E-01 6.26E-01 7.23E-02 5.41E-02 1.21E-02 2.55E-02 4.50E-02 4.86E-03 1.74E-02 8.97E-03 3.89E-01 8.86E-03 3.93E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54264 ETOT 3 9.2339250823553 -1.227E+03 1.845E+00 7.616E+03 Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.06 -0.776E-02 -0.478E-01 ITER STEP NUMBER 4 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 9.55E-05 6.73E-04 1.09E-03 5.49E-04 1.61E-03 1.65E-03 1.37E-04 1.71E-04 1.86E-04 6.92E-04 4.37E-04 5.14E-04 6.18E-04 2.08E-03 3.38E-04 4.71E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54271 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 7.58E-04 5.77E-04 8.12E-04 1.52E-03 1.64E-03 7.28E-04 4.57E-04 1.87E-04 1.95E-04 1.43E-03 8.63E-04 9.56E-04 2.75E-04 3.04E-04 2.25E-04 1.15E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54278 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 8.85E-04 3.00E-04 1.80E-03 1.84E-03 2.24E-03 2.95E-04 3.52E-04 1.83E-04 1.96E-04 1.86E-03 6.86E-04 6.46E-04 1.37E-04 2.20E-03 3.68E-04 2.19E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54285 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 3.05E-04 1.67E-03 1.28E-03 5.67E-04 2.53E-03 2.95E-04 2.13E-04 1.76E-04 2.70E-04 4.10E-04 5.22E-04 2.26E-04 5.72E-04 2.30E-04 5.80E-04 3.12E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54292 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 4.78E-04 1.16E-03 1.43E-03 1.04E-03 9.80E-04 5.90E-04 2.48E-04 1.61E-04 1.61E-04 5.77E-04 4.21E-04 1.82E-04 1.63E-04 4.82E-04 4.17E-04 2.89E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54299 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 5.95E-04 1.17E-03 8.00E-04 9.70E-04 1.77E-03 6.26E-04 3.56E-04 1.55E-04 1.87E-04 1.53E-04 2.62E-04 1.32E-04 3.24E-04 8.35E-04 9.45E-04 1.34E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54306 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 5.15E-04 1.09E-03 1.40E-03 8.74E-04 1.07E-03 4.04E-04 3.30E-04 1.81E-04 2.05E-04 2.53E-04 1.54E-04 1.47E-04 1.47E-04 2.22E-04 3.15E-03 1.79E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54313 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 2.22E-04 2.16E-03 2.27E-03 1.06E-03 4.51E-03 2.04E-04 1.70E-04 1.58E-04 1.94E-04 3.91E-04 5.42E-04 2.73E-04 2.94E-04 1.03E-02 2.53E-03 1.58E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54320 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 6.34E-04 1.35E-03 1.94E-03 1.30E-03 6.61E-04 2.78E-04 4.91E-04 2.13E-04 1.92E-04 9.49E-04 2.92E-04 1.18E-04 2.10E-04 9.30E-04 5.45E-04 4.10E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54327 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 4.22E-04 3.12E-03 8.90E-04 1.47E-03 2.01E-03 2.03E-04 4.10E-04 1.43E-04 1.47E-04 1.19E-03 1.59E-04 5.15E-04 1.60E-03 2.34E-03 2.61E-02 4.16E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54334 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 8.96E-04 3.06E-04 1.35E-03 1.72E-03 8.94E-04 5.16E-04 2.65E-04 1.42E-04 1.68E-04 1.08E-03 3.96E-04 5.08E-04 1.14E-04 3.75E-04 1.50E-03 2.18E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54341 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 7.55E-04 5.90E-04 8.00E-04 9.60E-04 2.09E-03 7.23E-04 4.56E-04 1.77E-04 2.05E-04 1.43E-03 4.37E-04 1.62E-04 2.76E-04 1.86E-04 3.84E-04 1.15E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54348 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 7.01E-04 4.37E-04 2.57E-04 1.36E-03 1.47E-03 6.85E-04 2.91E-04 1.57E-04 2.45E-04 2.79E-04 1.36E-04 3.53E-04 4.94E-04 8.22E-05 2.99E-03 3.13E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54355 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 7.48E-04 1.31E-03 9.45E-04 1.36E-03 1.49E-03 5.77E-04 3.33E-04 1.99E-04 1.85E-04 3.56E-04 1.13E-04 8.58E-04 1.64E-04 1.43E-03 6.14E-04 2.43E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54362 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 1.26E-03 6.01E-04 1.68E-03 2.06E-04 2.01E-03 3.21E-04 2.13E-04 1.60E-04 3.05E-04 8.20E-04 5.03E-04 7.63E-04 4.57E-04 3.24E-03 3.27E-03 3.25E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54369 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 5.13E-04 1.10E-03 1.40E-03 8.72E-04 1.07E-03 4.01E-04 3.29E-04 1.81E-04 2.05E-04 2.53E-04 1.54E-04 1.48E-04 1.46E-04 2.26E-04 3.15E-03 1.79E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54376 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 5.98E-04 1.17E-03 8.05E-04 9.66E-04 1.76E-03 6.24E-04 3.56E-04 1.54E-04 1.88E-04 1.53E-04 2.63E-04 1.31E-04 3.22E-04 8.33E-04 9.47E-04 1.34E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54383 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 8.12E-04 8.96E-04 8.77E-04 8.59E-04 1.06E-03 4.09E-04 1.95E-04 2.53E-04 8.84E-05 1.81E-04 3.34E-04 2.62E-04 2.48E-04 3.46E-03 1.85E-04 6.39E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54390 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 3.14E-04 1.71E-03 1.55E-03 1.56E-03 2.40E-04 2.13E-04 2.45E-04 1.23E-04 3.24E-04 2.42E-04 4.50E-04 3.20E-04 9.77E-05 1.01E-03 8.95E-04 5.24E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54397 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 6.36E-04 1.35E-03 1.94E-03 1.29E-03 6.67E-04 2.78E-04 4.91E-04 2.12E-04 1.92E-04 9.53E-04 2.92E-04 1.17E-04 2.11E-04 9.35E-04 5.48E-04 4.12E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54404 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 5.11E-04 8.71E-04 1.68E-03 1.35E-03 5.75E-04 3.40E-04 3.39E-04 1.26E-04 1.21E-04 2.36E-04 2.54E-04 5.31E-04 5.36E-04 1.24E-04 2.99E-04 7.58E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54411 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 7.55E-04 5.03E-04 1.66E-03 4.30E-04 3.80E-03 2.26E-04 1.13E-04 8.23E-05 2.48E-04 2.80E-04 2.53E-04 7.04E-04 1.00E-03 3.60E-03 6.64E-03 7.75E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54418 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 7.50E-04 1.31E-03 9.50E-04 1.37E-03 1.49E-03 5.73E-04 3.33E-04 2.00E-04 1.85E-04 3.57E-04 1.13E-04 8.58E-04 1.63E-04 1.43E-03 6.16E-04 2.41E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54425 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 8.78E-04 4.19E-04 1.73E-03 1.79E-03 2.25E-03 2.93E-04 3.49E-04 2.39E-04 1.74E-04 1.87E-03 9.67E-04 6.22E-04 1.38E-04 2.22E-03 5.54E-04 2.02E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54432 ETOT 4 2.2366233578925 -6.997E+00 1.342E-01 2.537E+01 Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.10 -0.979E-01 -0.284E-02 0.183E-02 ITER STEP NUMBER 5 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.77E-06 3.99E-06 8.76E-06 2.36E-06 1.33E-05 1.31E-05 3.49E-06 3.52E-06 5.91E-07 6.26E-07 9.32E-07 1.24E-06 1.57E-06 1.35E-05 2.84E-05 1.01E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54439 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 7.74E-07 1.86E-06 2.13E-06 1.03E-05 1.14E-05 3.34E-06 1.12E-06 1.17E-06 1.05E-06 1.74E-06 2.23E-06 2.33E-06 2.31E-06 1.39E-05 1.01E-05 2.52E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54446 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.40E-06 1.26E-06 1.13E-05 1.69E-05 1.84E-05 6.20E-07 2.66E-06 1.12E-06 1.12E-06 1.52E-06 4.22E-06 2.16E-06 6.00E-06 4.43E-04 1.10E-04 1.76E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54453 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 4.87E-07 2.81E-06 3.94E-06 4.02E-06 1.39E-05 4.33E-06 2.89E-06 9.99E-07 1.55E-06 1.21E-06 1.14E-06 2.16E-06 1.62E-06 1.06E-05 2.91E-05 6.82E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54460 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 9.51E-07 3.97E-06 4.08E-06 3.91E-06 3.17E-06 8.92E-07 9.74E-07 1.06E-06 1.04E-06 7.48E-06 1.52E-06 1.66E-06 1.65E-06 3.21E-06 2.27E-05 3.70E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54467 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 1.62E-06 4.26E-06 2.45E-06 1.63E-06 9.92E-06 2.99E-06 2.59E-06 1.62E-06 1.58E-06 5.42E-06 1.26E-06 3.17E-06 4.52E-06 4.34E-05 1.84E-04 9.76E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54474 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 7.37E-07 1.69E-06 2.96E-06 1.44E-06 4.98E-06 3.49E-06 1.18E-06 1.58E-06 1.46E-06 1.44E-06 7.14E-06 1.28E-06 2.87E-06 1.40E-05 5.07E-05 9.41E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54481 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 4.87E-07 8.35E-06 1.42E-05 7.12E-06 8.14E-06 3.66E-07 1.03E-06 8.74E-07 1.63E-06 1.85E-06 1.58E-06 3.52E-06 9.26E-06 7.53E-05 8.74E-05 2.31E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54488 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 1.56E-06 2.86E-06 7.04E-06 3.42E-06 2.21E-06 3.66E-06 4.37E-06 1.20E-06 1.54E-06 1.01E-05 6.34E-06 1.73E-06 3.05E-06 7.63E-05 1.50E-04 3.01E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54495 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 9.87E-07 6.43E-06 2.78E-06 8.73E-06 1.18E-05 7.93E-07 2.66E-06 1.39E-06 1.89E-06 9.02E-06 7.51E-06 3.34E-05 6.98E-05 7.72E-04 1.41E-03 7.14E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54502 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 1.62E-06 7.90E-07 3.61E-06 6.26E-06 2.53E-06 3.79E-06 1.79E-06 4.98E-06 1.64E-06 1.15E-06 5.51E-06 1.19E-06 1.26E-06 2.48E-06 5.10E-05 2.73E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54509 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 8.05E-07 2.14E-06 2.40E-06 4.15E-06 1.60E-05 3.29E-06 1.08E-06 1.18E-06 8.32E-07 1.79E-06 7.35E-06 1.61E-06 2.22E-06 5.36E-06 1.45E-05 2.45E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54516 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 1.72E-06 1.28E-06 1.14E-06 2.29E-06 7.72E-06 1.87E-06 2.04E-06 5.42E-06 6.87E-06 3.49E-06 5.05E-06 5.03E-06 2.66E-06 6.21E-06 4.69E-05 5.11E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54523 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 1.79E-06 4.58E-06 4.07E-06 3.90E-06 8.70E-06 2.71E-06 8.20E-07 1.63E-06 4.65E-06 3.75E-06 1.21E-06 2.45E-06 5.82E-06 5.13E-05 9.49E-05 1.75E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54530 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 2.44E-06 2.19E-06 4.11E-06 1.03E-06 5.63E-06 2.41E-06 1.97E-06 4.04E-06 2.42E-06 2.56E-06 2.72E-06 9.93E-06 5.74E-06 1.09E-04 6.53E-04 2.52E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54537 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 8.14E-07 1.61E-06 3.14E-06 1.60E-06 4.75E-06 3.15E-06 1.14E-06 1.55E-06 1.50E-06 1.45E-06 7.03E-06 1.23E-06 2.97E-06 1.36E-05 4.99E-05 9.47E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54544 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 1.69E-06 4.21E-06 2.71E-06 1.63E-06 9.85E-06 2.83E-06 2.41E-06 1.60E-06 1.64E-06 5.56E-06 1.22E-06 3.29E-06 4.35E-06 4.66E-05 1.83E-04 9.79E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54551 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 7.58E-07 1.71E-06 2.03E-06 2.80E-06 1.87E-06 2.42E-06 2.31E-06 6.54E-06 9.00E-07 1.33E-06 8.07E-06 1.80E-06 7.52E-06 4.61E-04 4.11E-05 3.96E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54558 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 2.71E-07 2.20E-06 5.79E-06 2.54E-06 5.57E-07 4.57E-07 3.19E-06 4.72E-06 2.52E-06 1.62E-06 2.50E-06 2.51E-06 1.71E-06 2.29E-05 7.75E-06 1.40E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54565 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 1.62E-06 2.89E-06 6.99E-06 3.37E-06 2.27E-06 3.68E-06 4.32E-06 1.18E-06 1.58E-06 9.81E-06 6.46E-06 8.04E-06 2.97E-06 7.49E-05 1.50E-04 3.00E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54572 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 5.81E-07 2.92E-06 3.54E-06 1.88E-06 7.45E-07 5.25E-07 4.44E-06 5.99E-07 1.41E-06 4.61E-06 2.06E-06 1.24E-05 9.08E-06 5.91E-06 2.40E-05 9.53E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54579 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 1.32E-06 1.64E-06 4.27E-06 4.38E-06 7.54E-06 1.43E-06 5.64E-07 5.18E-07 2.37E-06 5.16E-06 3.52E-06 1.84E-06 4.08E-05 1.71E-04 1.92E-03 2.06E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54586 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 1.80E-06 4.46E-06 4.24E-06 3.99E-06 8.58E-06 2.43E-06 7.93E-07 1.63E-06 4.72E-06 3.86E-06 1.28E-06 2.47E-06 5.48E-06 5.12E-05 9.54E-05 1.80E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54593 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 1.66E-06 2.31E-06 1.09E-05 1.68E-05 1.85E-05 7.12E-07 2.64E-06 6.98E-06 1.14E-06 1.31E-06 4.35E-06 5.33E-06 5.94E-06 4.36E-04 9.37E-05 1.79E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54600 ETOT 5 2.2289584098964 -7.665E-03 9.794E-03 1.565E+00 Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.12 -0.946E-01 -0.299E-01 -0.227E-04 0.113E-02 ITER STEP NUMBER 6 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.55E-07 5.77E-08 7.39E-08 2.24E-08 2.63E-08 2.19E-08 6.76E-08 1.36E-07 4.81E-08 1.62E-07 3.21E-07 3.96E-07 4.08E-07 1.79E-06 4.04E-06 7.00E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54607 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 2.53E-08 3.82E-08 4.63E-08 8.14E-08 8.63E-08 1.68E-07 1.06E-07 1.33E-07 1.61E-07 5.19E-07 3.44E-07 3.86E-07 2.03E-07 1.80E-06 1.24E-06 1.17E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54614 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.50E-08 2.89E-08 4.71E-08 1.04E-07 3.35E-08 9.82E-08 4.56E-08 1.21E-07 1.22E-07 7.19E-07 4.81E-07 3.66E-07 4.95E-07 9.86E-06 2.10E-06 1.36E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54621 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 1.75E-08 3.22E-08 4.52E-08 5.33E-08 5.54E-08 2.13E-07 1.41E-07 1.32E-07 4.89E-08 3.04E-07 8.71E-08 1.33E-07 1.87E-07 1.06E-06 3.55E-06 5.38E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54628 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 3.29E-08 3.05E-08 2.53E-08 5.05E-08 6.49E-08 1.39E-07 1.18E-07 1.60E-07 1.47E-07 3.98E-07 2.84E-07 1.75E-07 1.51E-07 4.39E-07 1.62E-06 4.40E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54635 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 3.77E-08 7.11E-08 5.19E-08 4.10E-08 3.98E-08 1.13E-07 1.12E-07 1.41E-07 7.02E-08 5.33E-07 1.02E-07 8.99E-07 3.23E-07 1.81E-06 2.23E-06 3.95E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54642 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 3.01E-08 4.12E-08 5.21E-08 4.86E-08 9.00E-08 1.53E-07 5.69E-08 1.36E-07 1.69E-07 4.20E-07 5.88E-07 1.15E-07 2.09E-07 8.46E-07 2.71E-06 2.01E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54649 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 8.55E-09 2.91E-08 4.46E-08 8.11E-08 3.76E-08 1.02E-07 1.55E-07 1.77E-07 7.40E-08 3.70E-07 5.07E-07 1.59E-07 2.43E-07 8.01E-06 2.89E-06 1.66E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54656 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 2.60E-08 6.11E-08 3.48E-08 4.49E-08 5.61E-08 1.52E-07 1.58E-07 2.15E-07 1.47E-07 4.70E-07 3.58E-07 2.05E-07 2.28E-07 5.37E-06 2.11E-06 1.03E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54663 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 2.23E-08 1.16E-07 2.57E-08 9.74E-08 3.41E-08 1.32E-07 1.85E-07 6.15E-08 7.41E-08 6.94E-07 6.25E-07 2.19E-06 2.30E-06 9.25E-06 7.63E-04 7.19E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54670 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 3.21E-08 2.86E-08 3.64E-08 5.43E-08 7.33E-08 1.46E-07 1.78E-07 1.30E-07 4.37E-08 2.69E-07 1.28E-07 3.84E-07 2.16E-07 2.91E-07 2.50E-06 5.58E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54677 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 3.04E-08 3.45E-08 3.19E-08 4.59E-08 4.60E-08 2.23E-07 1.34E-07 9.75E-08 1.64E-07 4.78E-07 4.61E-07 3.69E-07 2.50E-07 7.18E-07 1.91E-06 1.20E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54684 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 4.81E-08 4.16E-08 2.31E-08 2.81E-08 5.61E-08 1.46E-07 9.55E-08 1.25E-07 1.00E-07 2.30E-07 8.30E-07 1.47E-07 4.35E-07 3.85E-07 9.13E-07 1.99E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54691 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 3.44E-08 7.16E-08 2.52E-08 7.04E-08 1.37E-08 9.28E-08 5.41E-08 1.56E-07 6.04E-08 1.66E-07 2.57E-07 1.64E-07 3.84E-07 5.08E-06 4.79E-07 7.34E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54698 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 1.39E-08 4.38E-08 4.88E-08 4.78E-08 6.40E-08 1.21E-07 2.24E-07 1.44E-07 1.45E-07 1.74E-07 2.08E-07 2.28E-07 4.32E-07 2.42E-06 1.00E-05 3.05E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54705 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 2.45E-08 5.42E-08 3.73E-08 3.16E-08 9.85E-08 1.97E-07 6.65E-08 1.53E-07 1.58E-07 3.67E-07 1.80E-07 9.42E-08 2.07E-07 9.68E-07 2.94E-06 1.99E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54712 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 3.78E-08 8.19E-08 2.98E-08 4.34E-08 4.29E-08 1.54E-07 1.42E-07 1.35E-07 6.70E-08 5.22E-07 4.34E-07 1.79E-07 2.99E-07 1.97E-06 2.00E-06 3.94E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54719 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 2.02E-08 4.72E-08 8.54E-08 5.56E-08 3.37E-08 7.98E-08 4.37E-08 2.08E-07 1.03E-07 1.45E-07 2.61E-07 3.42E-07 3.69E-07 1.93E-05 3.80E-06 2.45E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54726 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 9.21E-09 6.54E-08 6.86E-08 4.43E-08 2.48E-08 1.37E-07 9.13E-08 1.94E-07 5.50E-08 1.51E-07 1.10E-07 9.40E-08 8.48E-07 1.94E-06 6.06E-07 3.24E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54733 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 2.21E-08 7.28E-08 3.83E-08 5.67E-08 3.49E-08 1.48E-07 1.79E-07 2.03E-07 1.37E-07 4.69E-07 3.55E-07 3.06E-07 2.14E-07 5.55E-06 2.04E-06 1.04E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54740 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 2.53E-08 6.38E-08 6.15E-08 1.40E-08 2.97E-08 7.74E-08 4.72E-08 1.01E-07 1.82E-07 2.12E-07 1.65E-07 6.86E-07 5.90E-07 1.11E-06 4.81E-06 6.01E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54747 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 4.30E-09 8.65E-08 1.41E-08 2.31E-08 4.50E-08 5.93E-08 7.84E-08 2.53E-08 6.21E-08 2.21E-07 1.26E-07 6.56E-08 2.23E-07 7.50E-06 2.76E-04 1.18E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54754 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 3.36E-08 1.04E-07 1.68E-08 6.16E-08 2.08E-08 1.39E-07 4.23E-08 1.78E-07 5.65E-08 1.82E-07 1.89E-07 1.61E-07 3.40E-07 4.75E-06 4.84E-07 7.02E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54761 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 1.29E-08 1.82E-08 2.11E-08 3.16E-08 1.89E-08 1.20E-07 8.01E-08 1.41E-07 1.11E-07 5.64E-07 4.47E-07 4.76E-07 5.16E-07 1.13E-05 1.12E-06 1.19E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54768 ETOT 6 2.2285566462580 -4.018E-04 7.193E-03 4.930E-02 Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.10 -0.932E-01 -0.819E-02 0.189E-02 -0.355E-04 ITER STEP NUMBER 7 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.75E-09 1.14E-08 4.04E-09 8.31E-09 1.34E-08 3.77E-09 1.41E-09 2.90E-09 3.02E-09 2.89E-09 5.83E-09 7.03E-09 8.01E-09 1.00E-07 2.72E-08 5.83E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54775 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.36E-09 1.12E-08 8.67E-09 8.41E-09 9.43E-09 6.05E-09 2.09E-09 2.54E-09 2.74E-09 1.87E-08 2.57E-09 3.01E-09 5.64E-09 4.21E-08 3.46E-08 3.66E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54782 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.32E-09 8.63E-09 9.46E-09 1.97E-08 4.04E-09 1.51E-09 1.97E-09 1.90E-09 1.74E-09 1.56E-08 5.65E-09 2.72E-09 2.89E-08 4.94E-07 6.86E-07 6.59E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54789 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 2.58E-09 7.77E-09 8.41E-09 1.48E-08 5.76E-09 6.76E-09 1.00E-08 2.91E-09 3.91E-09 1.94E-08 2.40E-09 4.57E-09 6.54E-09 2.83E-08 8.93E-08 1.20E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54796 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 6.94E-09 1.05E-08 3.12E-09 1.14E-08 7.46E-09 4.10E-09 2.01E-09 2.58E-09 1.81E-09 1.17E-08 4.79E-09 3.58E-09 3.25E-09 6.35E-09 3.39E-08 1.98E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54803 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 5.84E-09 7.70E-09 1.17E-08 6.29E-09 1.12E-08 4.90E-09 1.91E-09 9.24E-09 1.92E-09 2.51E-08 5.34E-09 1.47E-08 7.29E-09 1.20E-07 4.28E-07 2.64E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54810 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 2.34E-09 1.14E-08 9.30E-09 1.12E-08 5.83E-09 5.03E-09 2.37E-09 9.59E-09 2.68E-09 5.12E-09 5.68E-09 4.20E-09 5.65E-09 2.59E-08 8.34E-08 1.20E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54817 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 3.16E-09 6.64E-09 9.31E-09 2.25E-08 5.16E-09 2.18E-09 2.80E-09 2.63E-09 4.57E-09 1.25E-08 3.02E-09 7.44E-09 5.83E-09 1.77E-07 9.83E-07 2.18E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54824 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 5.77E-09 8.29E-09 9.82E-09 6.15E-09 1.46E-08 5.35E-09 2.31E-09 9.07E-09 2.45E-09 2.35E-08 2.99E-09 8.90E-09 6.57E-09 1.19E-07 3.64E-07 9.62E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54831 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 5.90E-09 8.98E-09 9.70E-09 2.52E-08 5.13E-09 2.91E-09 6.88E-09 5.52E-09 3.05E-09 2.03E-08 1.46E-08 5.13E-08 6.78E-08 1.37E-06 4.36E-05 4.91E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54838 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 2.45E-09 9.59E-09 1.15E-08 3.02E-09 1.25E-08 3.78E-09 2.15E-09 5.25E-09 2.77E-09 7.16E-09 4.03E-09 9.65E-10 3.53E-09 9.56E-09 5.75E-08 2.92E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54845 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 3.40E-09 6.68E-09 5.47E-09 8.32E-09 1.37E-08 8.43E-09 8.66E-09 1.87E-09 2.16E-09 1.87E-08 3.00E-09 3.77E-09 6.50E-09 2.58E-08 5.87E-08 3.21E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54852 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 3.84E-09 1.09E-08 8.46E-09 3.31E-09 8.13E-09 5.37E-09 2.16E-09 7.24E-09 2.11E-09 2.61E-08 3.72E-09 6.02E-09 1.25E-08 4.84E-09 3.35E-08 5.55E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54859 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 3.20E-09 1.60E-08 8.77E-09 1.07E-08 2.99E-09 3.77E-09 2.24E-09 7.75E-09 6.52E-09 9.73E-09 5.23E-09 1.03E-08 7.24E-09 7.65E-08 6.98E-09 4.69E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54866 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 2.69E-09 1.34E-08 8.61E-09 1.17E-08 7.59E-09 6.17E-09 4.01E-09 7.15E-09 3.15E-09 1.08E-08 4.39E-09 1.66E-08 1.11E-08 1.56E-07 1.75E-06 8.45E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54873 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 4.21E-09 8.09E-09 4.90E-09 1.17E-08 7.82E-09 6.85E-09 1.49E-09 8.92E-09 2.33E-09 5.43E-09 1.52E-08 2.65E-09 8.25E-09 1.33E-08 7.22E-08 1.22E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54880 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 6.39E-09 8.50E-09 7.10E-09 7.84E-09 1.07E-08 6.11E-09 4.41E-09 7.32E-09 2.45E-09 2.31E-08 5.28E-09 1.36E-08 4.04E-09 9.42E-08 4.43E-07 2.67E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54887 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 3.77E-09 7.19E-09 1.47E-08 1.35E-08 6.24E-09 4.92E-09 5.27E-09 6.56E-09 6.71E-09 5.60E-09 2.46E-08 5.15E-09 1.12E-08 9.48E-07 9.13E-08 2.09E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54894 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 2.99E-09 1.03E-08 1.15E-08 3.13E-09 6.98E-09 4.81E-09 7.51E-09 1.34E-08 3.29E-09 2.54E-09 9.81E-09 6.56E-09 4.65E-09 3.37E-08 3.64E-08 3.95E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54901 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 6.68E-09 8.02E-09 7.77E-09 8.17E-09 9.81E-09 4.88E-09 2.19E-09 8.05E-09 2.48E-09 2.10E-08 4.29E-09 5.15E-09 3.99E-09 9.77E-08 3.38E-07 9.43E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54908 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 7.34E-09 1.11E-08 3.86E-09 3.42E-09 1.12E-08 5.55E-09 4.40E-09 5.54E-09 1.12E-08 4.14E-09 3.77E-09 1.03E-08 1.22E-08 2.88E-08 5.79E-08 5.70E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54915 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 2.27E-09 3.35E-08 2.91E-09 7.66E-09 1.32E-08 2.08E-09 3.68E-09 1.41E-09 4.04E-09 1.91E-08 4.35E-09 8.26E-09 3.93E-08 3.78E-07 1.00E-04 5.33E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54922 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 3.73E-09 1.20E-08 4.26E-09 1.35E-08 7.43E-09 6.19E-09 4.63E-09 7.86E-09 6.62E-09 1.40E-08 6.56E-09 7.83E-09 1.12E-08 1.02E-07 8.55E-09 5.32E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54929 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 3.85E-09 7.24E-09 5.18E-09 1.96E-08 5.17E-09 2.39E-09 8.78E-09 9.73E-09 2.62E-09 1.89E-08 5.15E-09 3.36E-09 3.32E-08 3.05E-07 4.47E-07 6.69E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54936 ETOT 7 2.2285438124801 -1.283E-05 4.914E-03 5.039E-03 Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.899 0.171 -0.748E-01 0.378E-02 0.168E-02 ITER STEP NUMBER 8 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.99E-10 3.09E-09 7.07E-10 2.61E-09 2.08E-09 1.73E-09 7.61E-11 1.27E-10 1.28E-10 4.44E-10 3.91E-10 4.32E-10 2.51E-10 5.01E-09 4.36E-09 1.16E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54943 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 6.21E-10 2.29E-09 1.81E-09 2.58E-09 2.80E-09 8.54E-10 2.02E-10 1.18E-10 1.19E-10 3.81E-10 1.69E-10 2.03E-10 3.96E-10 3.36E-09 2.05E-09 8.08E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54950 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.65E-10 2.48E-09 1.71E-09 6.24E-09 1.30E-09 1.91E-10 5.69E-10 9.63E-11 1.05E-10 6.72E-10 4.76E-10 6.52E-10 3.83E-09 1.12E-08 3.19E-08 1.18E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54957 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 6.76E-10 2.16E-09 1.96E-09 3.72E-09 1.76E-09 8.55E-10 6.50E-10 1.30E-10 1.27E-10 1.76E-09 2.07E-10 1.20E-10 3.70E-10 2.41E-09 6.11E-09 1.37E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54964 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 1.79E-09 2.24E-09 1.16E-09 3.13E-09 1.66E-09 6.96E-10 1.84E-10 4.18E-10 1.20E-10 9.29E-10 3.20E-10 2.05E-10 1.37E-10 5.71E-10 1.32E-09 1.03E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54971 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 1.59E-09 1.78E-09 2.47E-09 1.67E-09 3.22E-09 6.71E-10 7.28E-10 4.42E-10 2.58E-10 3.32E-10 4.09E-10 5.05E-10 4.37E-10 2.16E-09 1.14E-08 1.35E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54978 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 7.92E-10 2.30E-09 1.65E-09 3.31E-09 1.50E-09 8.31E-10 2.02E-10 3.24E-10 4.71E-10 3.96E-10 5.97E-10 3.49E-10 3.24E-10 5.99E-10 3.52E-09 3.31E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54985 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 6.19E-10 1.59E-09 2.71E-09 6.68E-09 8.88E-10 2.31E-10 5.16E-10 1.55E-10 1.58E-10 2.36E-09 1.14E-10 1.21E-10 3.02E-10 1.04E-08 6.39E-08 3.36E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54992 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 1.66E-09 1.60E-09 2.43E-09 1.58E-09 3.36E-09 6.28E-10 6.37E-10 5.44E-10 4.60E-10 1.55E-09 2.89E-10 2.42E-10 4.82E-10 9.13E-09 1.70E-08 3.95E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 54999 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 1.77E-09 1.50E-09 2.78E-09 6.11E-09 2.64E-09 3.47E-10 4.85E-10 2.34E-10 1.45E-10 2.32E-09 8.66E-10 2.52E-09 3.55E-09 1.60E-08 3.31E-05 6.02E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55006 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 7.90E-10 2.83E-09 3.07E-09 8.56E-10 3.21E-09 6.28E-10 1.56E-10 2.79E-10 1.12E-10 4.54E-10 4.32E-10 1.13E-10 3.10E-10 6.66E-10 1.24E-09 2.09E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55013 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 7.73E-10 2.32E-09 1.83E-09 1.59E-09 3.55E-09 7.55E-10 7.05E-10 4.16E-10 1.13E-10 2.57E-10 1.10E-10 1.39E-10 7.03E-10 5.98E-10 2.49E-09 2.53E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55020 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 8.78E-10 2.74E-09 2.56E-09 1.35E-09 2.04E-09 5.97E-10 4.76E-10 2.58E-10 9.67E-11 1.11E-09 6.95E-10 5.45E-10 1.77E-10 9.17E-11 4.54E-09 2.37E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55027 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 4.00E-10 3.41E-09 1.77E-09 3.12E-09 1.39E-09 7.06E-10 9.19E-10 2.84E-10 4.20E-10 1.07E-09 4.09E-10 5.11E-10 2.46E-10 9.19E-09 5.10E-11 2.66E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55034 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 4.03E-10 3.63E-09 1.94E-09 2.96E-09 1.47E-09 6.77E-10 4.87E-10 5.56E-10 1.03E-10 6.41E-10 3.30E-10 5.33E-10 4.16E-10 3.13E-09 3.10E-08 9.39E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55041 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 7.57E-10 2.19E-09 1.70E-09 3.19E-09 1.54E-09 7.73E-10 6.70E-10 4.02E-10 1.65E-10 2.92E-10 6.64E-10 1.09E-10 3.60E-10 1.09E-09 2.82E-09 3.26E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55048 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 1.61E-09 1.83E-09 2.47E-09 1.58E-09 2.99E-09 6.73E-10 6.25E-10 3.51E-10 1.15E-10 3.36E-10 2.47E-10 5.39E-10 1.75E-10 3.13E-09 5.92E-09 1.34E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55055 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 7.22E-10 1.47E-09 3.81E-09 3.58E-09 1.57E-09 4.07E-10 5.88E-10 3.40E-10 3.01E-10 2.66E-10 2.26E-10 4.16E-10 6.41E-10 3.92E-08 2.20E-08 1.64E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55062 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 8.17E-10 2.55E-09 2.72E-09 1.44E-09 1.97E-09 5.47E-10 4.72E-10 6.51E-10 1.14E-10 2.67E-10 1.81E-10 1.25E-10 1.95E-10 1.05E-09 2.22E-09 1.94E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55069 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 1.54E-09 1.88E-09 2.36E-09 1.58E-09 3.29E-09 6.30E-10 8.70E-10 4.09E-10 1.57E-10 1.19E-09 2.50E-10 6.28E-10 1.93E-10 7.65E-09 1.50E-08 4.02E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55076 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 1.72E-09 2.78E-09 9.81E-10 9.07E-10 3.26E-09 6.18E-10 2.74E-10 5.02E-10 1.31E-10 2.14E-10 4.84E-10 1.76E-10 1.55E-09 3.21E-09 2.01E-08 4.19E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55083 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 6.52E-10 1.05E-08 6.94E-10 2.38E-09 2.54E-09 2.11E-10 6.07E-10 1.87E-10 4.07E-10 1.36E-09 4.41E-10 6.84E-11 8.16E-10 1.47E-08 1.29E-05 3.30E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55090 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 3.87E-10 3.89E-09 1.88E-09 2.81E-09 1.22E-09 6.49E-10 6.19E-10 4.70E-10 2.35E-10 9.87E-10 3.47E-10 6.86E-10 1.01E-10 6.03E-09 1.61E-10 2.49E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55097 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 6.84E-10 2.40E-09 1.88E-09 5.99E-09 8.22E-10 1.70E-10 6.71E-10 2.04E-10 1.10E-10 1.63E-09 1.13E-10 1.01E-10 2.71E-09 2.83E-08 1.12E-08 1.48E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55104 ETOT 8 2.2285401445535 -3.668E-06 6.015E-03 4.606E-04 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.880 0.172 -0.455E-01 -0.712E-02 0.563E-03 ITER STEP NUMBER 9 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.46E-11 2.10E-10 5.03E-11 1.74E-10 1.24E-10 9.15E-11 7.24E-12 1.10E-11 1.37E-11 3.95E-11 2.68E-11 2.78E-11 3.94E-11 3.57E-10 1.03E-10 1.33E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55111 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 6.48E-11 1.39E-10 1.10E-10 1.63E-10 1.73E-10 5.94E-11 5.83E-11 8.29E-12 1.00E-11 1.84E-11 8.95E-12 9.52E-12 5.98E-11 1.55E-10 9.17E-11 2.00E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55118 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.89E-11 1.70E-10 9.93E-11 3.58E-10 7.41E-11 1.41E-11 4.27E-11 9.76E-12 7.25E-12 9.12E-11 1.18E-11 7.62E-12 2.98E-10 2.29E-09 3.66E-09 4.93E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55125 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 5.49E-11 1.49E-10 1.33E-10 2.24E-10 1.26E-10 6.78E-11 6.11E-11 1.29E-11 1.32E-11 1.27E-10 9.43E-12 1.79E-11 2.84E-11 6.14E-11 4.76E-10 1.08E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55132 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 1.30E-10 1.46E-10 8.03E-11 2.09E-10 1.11E-10 5.81E-11 1.52E-11 1.53E-11 9.59E-12 9.98E-11 3.07E-11 1.56E-11 1.76E-11 4.08E-11 4.93E-11 7.70E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55139 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 1.18E-10 1.33E-10 1.46E-10 1.14E-10 2.10E-10 5.48E-11 2.99E-11 1.39E-11 1.62E-11 2.35E-11 1.92E-11 4.56E-11 1.23E-11 2.22E-10 1.08E-09 8.89E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55146 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 6.39E-11 1.41E-10 1.05E-10 2.16E-10 1.21E-10 6.19E-11 5.39E-11 1.37E-11 1.98E-11 2.19E-11 6.29E-11 8.65E-12 3.30E-11 3.11E-11 3.03E-10 1.91E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55153 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 4.78E-11 1.07E-10 1.85E-10 3.95E-10 7.35E-11 1.67E-11 3.75E-11 1.55E-11 1.58E-11 1.89E-10 9.02E-12 2.38E-11 6.59E-11 3.74E-10 8.29E-09 2.57E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55160 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 1.08E-10 1.28E-10 1.57E-10 1.16E-10 1.99E-10 4.95E-11 5.81E-11 1.38E-11 2.05E-11 7.29E-11 2.19E-11 3.75E-11 1.86E-11 2.09E-10 1.84E-09 3.96E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55167 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 1.27E-10 1.01E-10 1.95E-10 3.85E-10 2.13E-10 2.73E-11 3.71E-11 3.95E-11 1.28E-11 5.93E-11 6.19E-11 1.95E-10 1.55E-10 4.71E-10 1.91E-06 4.69E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55174 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 4.07E-11 1.91E-10 1.98E-10 5.14E-11 2.16E-10 5.18E-11 1.28E-11 2.70E-11 1.20E-11 4.03E-11 4.40E-11 6.24E-12 2.69E-11 5.55E-11 5.08E-11 1.78E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55181 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 4.77E-11 1.63E-10 1.39E-10 1.02E-10 2.47E-10 6.15E-11 5.48E-11 1.06E-11 1.28E-11 2.94E-11 3.21E-11 2.18E-11 4.75E-11 6.49E-11 2.86E-10 3.92E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55188 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 7.08E-11 1.82E-10 1.86E-10 1.79E-11 1.55E-10 5.42E-11 2.61E-11 1.25E-11 7.80E-12 6.66E-11 6.64E-11 1.29E-11 1.82E-11 1.24E-11 3.22E-10 6.90E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55195 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 2.91E-11 2.72E-10 1.17E-10 2.02E-10 9.74E-11 5.55E-11 2.43E-11 1.45E-11 3.70E-11 7.82E-11 2.91E-11 5.54E-11 8.33E-12 2.63E-10 3.09E-11 1.69E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55202 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 2.95E-11 2.48E-10 1.36E-10 1.98E-10 9.50E-11 5.24E-11 3.14E-11 1.90E-11 1.29E-11 5.62E-11 3.05E-11 3.32E-11 3.72E-11 2.39E-10 4.85E-09 7.70E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55209 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 5.91E-11 1.68E-10 1.26E-10 2.23E-10 1.02E-10 6.16E-11 1.72E-11 1.35E-11 1.16E-11 3.21E-11 5.89E-11 2.51E-11 2.44E-11 5.45E-11 3.35E-10 1.93E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55216 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 1.16E-10 1.19E-10 1.82E-10 1.07E-10 2.15E-10 5.25E-11 4.52E-11 1.66E-11 7.96E-12 1.20E-10 3.67E-11 3.83E-11 3.30E-11 1.21E-10 1.16E-09 9.04E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55223 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 5.49E-11 1.07E-10 2.65E-10 2.45E-10 1.03E-10 3.26E-11 4.00E-11 1.33E-11 3.60E-11 2.14E-11 4.14E-11 3.57E-11 3.50E-11 6.73E-10 8.10E-10 1.78E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55230 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 6.18E-11 1.73E-10 1.94E-10 2.45E-11 1.46E-10 4.33E-11 4.30E-11 1.87E-11 1.13E-11 2.03E-11 1.55E-11 1.54E-11 1.46E-11 5.12E-11 1.35E-10 1.04E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55237 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 1.19E-10 1.02E-10 1.67E-10 1.03E-10 2.35E-10 4.97E-11 4.62E-11 1.96E-11 1.22E-11 1.22E-10 2.46E-11 1.62E-11 4.29E-11 6.95E-10 1.72E-09 3.76E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55244 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 1.28E-10 1.91E-10 7.19E-11 6.43E-11 2.39E-10 4.45E-11 2.68E-11 2.03E-11 2.76E-11 1.98E-11 6.24E-11 2.30E-11 1.06E-10 2.59E-10 9.45E-10 4.21E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55251 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 4.33E-11 7.48E-10 4.45E-11 1.71E-10 1.75E-10 1.62E-11 3.75E-11 1.36E-11 1.05E-11 1.18E-10 5.21E-11 4.00E-12 1.61E-10 5.71E-10 4.53E-06 1.52E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55258 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 2.74E-11 2.47E-10 1.38E-10 2.16E-10 7.92E-11 5.05E-11 5.29E-11 5.72E-11 7.44E-12 9.03E-11 3.13E-11 3.81E-11 2.23E-11 5.56E-10 1.00E-11 2.21E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55265 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 3.90E-11 1.80E-10 1.28E-10 4.22E-10 5.08E-11 1.41E-11 3.24E-11 9.09E-12 1.15E-11 4.44E-11 1.22E-11 3.76E-11 3.24E-10 4.88E-10 3.86E-09 8.51E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55272 ETOT 9 2.2285397431389 -4.014E-07 4.686E-03 2.105E-05 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.05 0.205E-01 -0.630E-01 -0.119E-01 0.519E-02 ITER STEP NUMBER 10 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 4.17E-13 1.97E-12 6.19E-13 1.68E-12 1.52E-12 9.64E-13 4.03E-13 6.56E-13 8.77E-13 7.09E-12 2.74E-12 5.52E-12 6.76E-12 3.11E-11 1.27E-11 2.63E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55279 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.13E-12 1.61E-12 1.50E-12 1.44E-12 1.53E-12 2.72E-12 2.55E-12 7.15E-13 7.70E-13 5.57E-12 1.10E-12 1.34E-12 3.50E-12 1.35E-11 8.39E-12 6.84E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55286 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 8.64E-13 2.24E-12 1.13E-12 3.24E-12 7.35E-13 6.61E-13 1.49E-12 4.59E-13 3.82E-13 3.52E-12 2.48E-12 4.96E-12 1.84E-11 9.31E-11 2.97E-10 1.94E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55293 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 1.13E-12 1.45E-12 1.75E-12 2.03E-12 1.45E-12 2.49E-12 1.66E-12 6.68E-13 1.00E-12 3.21E-12 1.30E-12 1.43E-12 4.81E-12 8.71E-12 2.11E-11 6.76E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55300 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 1.98E-12 1.61E-12 9.61E-13 2.04E-12 1.37E-12 1.57E-12 8.12E-13 5.19E-13 6.79E-13 4.81E-12 7.66E-12 1.86E-12 1.92E-12 6.07E-12 9.04E-12 9.43E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55307 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 1.91E-12 1.68E-12 1.71E-12 1.45E-12 1.94E-12 1.97E-12 1.19E-12 3.13E-12 2.24E-12 4.51E-12 3.66E-12 4.74E-12 4.24E-12 1.13E-11 1.13E-10 4.74E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55314 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 1.09E-12 2.01E-12 1.26E-12 2.09E-12 1.93E-12 1.90E-12 1.41E-12 3.29E-12 7.06E-13 1.65E-12 3.02E-12 2.84E-12 2.85E-12 6.89E-12 3.94E-11 5.87E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55321 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 1.05E-12 1.31E-12 2.48E-12 3.23E-12 9.57E-13 4.54E-13 1.17E-12 7.03E-13 1.01E-12 2.97E-12 1.57E-12 1.36E-12 3.96E-12 3.56E-11 1.30E-09 7.67E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55328 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 1.61E-12 1.16E-12 1.71E-12 1.56E-12 1.97E-12 1.45E-12 1.14E-12 3.34E-12 7.11E-13 5.24E-12 2.40E-12 1.75E-12 3.11E-12 2.32E-11 1.63E-10 1.85E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55335 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 1.47E-12 1.74E-12 2.14E-12 3.40E-12 1.76E-12 9.20E-13 8.84E-13 1.49E-12 7.49E-13 3.49E-12 6.22E-12 5.86E-12 5.34E-12 1.57E-10 1.60E-06 5.92E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55342 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 9.90E-13 1.89E-12 2.05E-12 3.75E-13 2.38E-12 1.34E-12 7.07E-13 5.06E-13 9.50E-13 5.33E-12 4.29E-12 3.52E-13 2.58E-12 1.95E-12 6.90E-12 1.09E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55349 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 1.50E-12 1.44E-12 1.28E-12 1.32E-12 2.17E-12 2.39E-12 1.78E-12 7.24E-13 9.12E-13 6.33E-12 2.67E-12 1.39E-12 2.33E-12 6.42E-12 1.17E-11 1.43E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55356 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 1.14E-12 1.86E-12 2.20E-12 1.80E-12 2.46E-12 2.92E-13 1.11E-12 3.04E-12 6.26E-13 4.56E-12 1.77E-12 8.49E-13 4.04E-12 4.91E-12 2.65E-11 2.89E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55363 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 7.87E-13 3.15E-12 1.63E-12 3.02E-12 1.06E-12 1.77E-12 1.15E-12 3.45E-12 1.34E-12 7.31E-12 1.71E-12 2.05E-12 6.89E-13 2.58E-11 6.08E-12 1.10E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55370 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 9.03E-13 2.55E-12 1.77E-12 2.32E-12 1.15E-12 1.52E-12 9.99E-13 2.03E-12 9.49E-13 1.36E-12 4.22E-12 4.69E-12 5.94E-12 1.86E-11 3.17E-10 3.24E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55377 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 1.00E-12 1.70E-12 1.47E-12 2.10E-12 1.79E-12 1.78E-12 2.34E-12 3.06E-12 7.34E-13 2.37E-12 3.03E-12 3.15E-12 2.71E-12 7.64E-12 4.07E-11 5.75E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55384 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 1.85E-12 1.59E-12 1.56E-12 1.58E-12 2.26E-12 1.84E-12 7.95E-13 3.41E-12 2.36E-12 3.90E-12 2.75E-12 5.12E-12 4.11E-12 1.94E-11 9.00E-11 4.74E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55391 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 8.96E-13 1.61E-12 2.91E-12 2.30E-12 9.91E-13 1.32E-12 9.31E-13 6.25E-13 1.48E-12 1.62E-12 8.33E-12 3.68E-12 3.93E-12 1.48E-10 1.30E-10 1.77E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55398 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 9.47E-13 1.78E-12 2.73E-12 9.43E-13 1.98E-12 1.64E-12 8.65E-13 2.92E-12 8.49E-13 2.98E-12 8.90E-13 6.31E-12 2.87E-12 1.55E-11 1.05E-11 2.78E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55405 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 1.40E-12 1.52E-12 1.82E-12 1.34E-12 2.16E-12 1.40E-12 1.36E-12 6.86E-13 8.47E-13 4.05E-12 1.55E-12 2.00E-12 3.27E-12 1.68E-11 1.39E-10 1.79E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55412 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 1.65E-12 2.02E-12 1.24E-12 6.00E-13 2.72E-12 1.57E-12 3.65E-13 2.38E-12 2.41E-12 2.03E-12 9.13E-12 3.51E-12 1.31E-12 2.40E-11 5.99E-11 3.09E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55419 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 5.07E-13 6.88E-12 1.46E-12 2.03E-12 2.12E-12 6.34E-13 6.68E-13 2.01E-13 9.77E-13 5.62E-12 6.02E-12 4.11E-13 9.21E-12 9.78E-11 6.11E-07 9.87E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55426 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 7.89E-13 3.17E-12 1.50E-12 2.60E-12 1.08E-12 1.51E-12 1.43E-12 2.41E-12 3.56E-13 5.99E-12 1.81E-12 4.03E-12 9.90E-13 2.26E-11 2.44E-12 1.37E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55433 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 1.02E-12 2.06E-12 1.42E-12 3.19E-12 7.08E-13 2.88E-13 1.12E-12 4.13E-13 6.31E-13 4.73E-12 2.03E-12 3.24E-12 1.79E-11 6.60E-11 1.81E-10 2.98E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55440 ETOT 10 2.2285397321231 -1.102E-08 5.919E-03 3.947E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.22 -0.211 -0.195E-01 0.796E-02 0.252E-02 ITER STEP NUMBER 11 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 8.46E-15 9.44E-15 9.50E-15 1.02E-14 3.07E-14 1.43E-14 1.50E-14 1.52E-14 3.14E-14 3.06E-14 1.93E-14 1.35E-14 5.94E-14 4.92E-13 2.37E-12 3.70E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55447 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.68E-14 2.09E-14 9.41E-15 2.13E-14 2.23E-14 5.43E-14 5.32E-14 1.55E-14 1.51E-14 2.57E-14 8.71E-14 8.70E-14 7.59E-14 5.82E-13 4.69E-13 2.73E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55454 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 9.38E-15 1.28E-14 3.37E-14 3.06E-14 2.21E-14 2.34E-15 5.41E-14 1.90E-14 2.09E-14 8.50E-14 2.03E-13 2.40E-14 6.61E-13 2.38E-12 5.06E-11 6.21E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55461 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 1.49E-14 1.38E-14 2.29E-14 2.53E-14 2.85E-14 5.50E-14 7.96E-14 2.03E-14 4.37E-14 1.30E-14 1.60E-14 3.16E-14 7.73E-14 3.55E-13 8.70E-13 1.47E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55468 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 2.52E-14 2.89E-14 1.53E-14 1.82E-14 2.41E-14 3.85E-14 3.02E-14 1.89E-14 3.85E-14 2.84E-14 5.44E-14 1.74E-14 5.12E-14 1.82E-13 5.15E-13 2.42E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55475 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 2.69E-14 2.22E-14 1.19E-14 2.88E-14 4.03E-14 4.52E-14 4.32E-14 4.51E-14 3.94E-14 1.18E-13 4.47E-14 8.28E-14 7.72E-14 3.31E-13 4.54E-12 3.10E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55482 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 1.58E-14 2.92E-14 2.37E-14 1.77E-14 3.56E-14 5.04E-14 3.37E-14 5.54E-14 1.78E-14 2.95E-14 3.89E-14 6.40E-14 3.59E-13 3.80E-13 1.12E-12 3.43E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55489 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 6.06E-15 3.40E-14 2.86E-14 3.89E-14 4.34E-14 2.12E-14 6.93E-14 2.38E-14 5.36E-14 1.18E-14 2.31E-14 6.51E-14 1.48E-13 1.94E-13 8.15E-11 3.61E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55496 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 1.61E-14 1.78E-14 2.72E-14 2.51E-14 3.51E-14 1.94E-14 6.55E-14 2.95E-14 2.10E-14 1.56E-13 5.38E-14 4.32E-14 6.94E-14 1.04E-12 6.41E-12 1.79E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55503 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 1.02E-14 3.07E-14 3.11E-14 3.39E-14 2.47E-14 3.13E-14 2.18E-14 3.91E-14 2.50E-14 2.16E-14 2.60E-13 1.76E-13 5.89E-14 2.50E-12 9.09E-08 4.56E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55510 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 1.57E-14 1.80E-14 3.03E-14 1.60E-14 3.43E-14 2.71E-14 2.48E-14 1.92E-14 3.68E-14 3.13E-14 8.60E-14 2.02E-14 4.33E-14 1.57E-13 8.58E-13 3.98E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55517 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 1.90E-14 1.10E-14 7.10E-15 1.54E-14 1.51E-14 4.77E-14 9.88E-15 2.83E-14 4.40E-14 1.79E-13 2.97E-14 4.91E-14 7.10E-14 2.53E-13 6.25E-13 2.00E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55524 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 1.87E-14 2.89E-14 1.35E-14 1.74E-14 4.25E-14 4.02E-14 2.93E-14 4.03E-14 2.14E-14 6.83E-14 6.74E-14 1.10E-13 2.63E-13 9.45E-14 3.23E-13 1.08E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55531 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 1.54E-14 3.09E-14 7.09E-15 3.83E-14 2.59E-14 3.36E-14 3.63E-14 5.73E-14 2.44E-14 5.77E-14 2.47E-14 4.26E-14 4.45E-14 9.71E-13 7.12E-13 7.01E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55538 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 1.21E-14 1.92E-14 2.83E-14 2.45E-14 3.30E-14 1.68E-14 4.66E-14 4.52E-14 4.57E-14 1.26E-13 6.93E-14 1.84E-13 1.68E-13 3.92E-13 2.72E-11 4.77E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55545 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 1.20E-14 2.41E-14 2.10E-14 1.91E-14 3.93E-14 2.76E-14 1.17E-14 4.90E-14 3.53E-14 2.69E-14 4.40E-14 8.14E-14 7.82E-14 4.87E-13 1.20E-12 3.46E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55552 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 2.03E-14 3.48E-14 1.60E-14 2.30E-14 2.70E-14 4.00E-14 3.17E-14 6.52E-14 3.42E-14 2.33E-13 5.51E-14 8.31E-14 1.20E-13 1.94E-13 5.03E-12 3.19E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55559 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 9.21E-15 2.30E-14 2.73E-14 2.84E-14 2.50E-14 2.38E-14 3.17E-14 1.10E-14 6.12E-14 9.86E-15 2.59E-13 1.22E-13 1.29E-13 1.40E-12 5.45E-12 1.62E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55566 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 7.30E-15 1.43E-14 4.44E-14 1.87E-14 2.54E-14 3.15E-14 4.31E-14 4.21E-14 3.66E-14 1.53E-14 2.18E-14 1.73E-13 1.76E-13 9.89E-13 1.74E-13 3.14E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55573 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 8.05E-15 1.43E-14 2.06E-14 1.97E-14 3.04E-14 2.57E-14 4.17E-14 3.02E-14 3.82E-14 2.02E-13 1.86E-13 2.48E-14 1.00E-13 6.23E-13 6.54E-12 1.65E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55580 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 1.11E-14 3.31E-14 1.72E-14 2.30E-14 3.26E-14 2.28E-14 3.11E-14 3.64E-14 4.95E-14 1.09E-14 3.24E-13 9.81E-14 9.80E-14 5.31E-13 6.35E-12 3.16E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55587 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 6.73E-15 2.84E-14 3.96E-14 3.55E-14 2.55E-14 1.70E-14 1.39E-14 2.00E-14 1.94E-14 1.87E-14 2.87E-13 3.33E-14 1.68E-13 1.09E-12 2.09E-07 4.43E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55594 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 9.76E-15 5.41E-14 1.52E-14 3.77E-14 2.28E-14 2.94E-14 4.29E-14 5.51E-14 2.68E-14 7.20E-14 4.42E-14 4.08E-14 1.53E-13 8.18E-13 8.01E-13 1.04E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55601 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 1.48E-14 1.46E-14 1.01E-14 3.34E-14 2.68E-14 7.51E-15 2.98E-14 3.57E-14 8.27E-15 8.73E-14 4.45E-14 2.23E-13 6.32E-13 8.14E-13 5.15E-11 1.08E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55608 ETOT 11 2.2285397319557 -1.673E-10 4.557E-03 2.090E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.880 0.173 -0.534E-01 -0.302E-02 0.251E-02 ITER STEP NUMBER 12 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 4.80E-16 1.28E-15 1.38E-15 3.91E-15 3.13E-15 4.60E-15 2.56E-15 2.49E-15 2.74E-15 3.16E-15 2.85E-15 3.33E-15 2.02E-15 4.19E-15 2.72E-14 7.96E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55615 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 9.48E-16 1.58E-15 1.66E-15 3.57E-15 3.58E-15 2.65E-15 1.52E-15 3.98E-15 3.99E-15 4.64E-15 3.51E-15 3.63E-15 1.98E-15 8.55E-15 7.69E-15 3.84E-15 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55622 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 3.62E-16 4.47E-15 3.43E-15 6.50E-15 5.74E-15 7.21E-16 2.14E-15 6.66E-16 6.70E-16 3.56E-15 4.24E-15 3.56E-15 7.75E-15 8.11E-14 3.97E-12 1.79E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55629 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 7.96E-16 2.03E-15 2.26E-15 3.19E-15 4.04E-15 2.03E-15 1.16E-15 3.61E-15 4.17E-15 1.00E-15 2.85E-15 2.45E-15 2.55E-15 7.61E-15 1.41E-14 2.75E-15 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55636 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 8.16E-16 4.47E-15 4.88E-15 3.10E-15 3.07E-15 1.24E-15 3.76E-15 8.81E-16 9.67E-16 2.34E-15 1.77E-15 3.57E-15 2.35E-15 3.59E-15 9.18E-15 2.51E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55643 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 7.99E-16 2.53E-15 2.43E-15 2.56E-15 6.61E-15 1.88E-15 7.53E-16 9.88E-16 7.91E-16 2.38E-15 2.60E-15 2.11E-15 4.85E-15 9.40E-15 4.46E-13 1.69E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55650 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 7.54E-16 2.32E-15 2.92E-15 2.18E-15 4.57E-15 1.46E-15 1.00E-15 1.01E-15 3.77E-15 2.01E-15 2.29E-15 3.93E-15 2.45E-15 6.23E-15 4.44E-14 1.12E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55657 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 2.48E-16 4.06E-15 5.26E-15 5.92E-15 6.35E-15 6.62E-16 2.18E-15 8.75E-16 9.61E-16 4.18E-15 2.61E-15 2.52E-15 1.60E-15 1.65E-15 1.83E-11 1.10E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55664 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 8.27E-16 1.88E-15 2.92E-15 2.36E-15 6.12E-15 1.51E-15 2.70E-15 1.43E-15 9.00E-16 2.65E-15 1.71E-15 1.54E-15 4.39E-15 1.08E-14 7.20E-13 1.10E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55671 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 7.62E-16 2.22E-15 5.96E-15 4.34E-15 6.14E-15 1.53E-15 1.48E-15 1.83E-15 7.64E-16 2.10E-15 2.38E-15 2.85E-15 3.47E-15 9.88E-14 7.66E-08 5.83E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55678 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 7.08E-16 4.42E-15 4.88E-15 3.08E-15 3.24E-15 1.35E-15 3.61E-15 9.21E-16 9.74E-16 2.42E-15 1.90E-15 2.81E-15 3.01E-15 1.48E-15 2.90E-14 3.31E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55685 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 8.55E-16 2.34E-15 2.25E-15 3.41E-15 3.82E-15 1.27E-15 1.01E-15 3.52E-15 3.87E-15 2.10E-15 2.49E-15 2.10E-15 2.89E-15 8.84E-15 7.10E-15 8.91E-15 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55692 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 1.02E-15 2.26E-15 2.54E-15 2.09E-15 4.38E-15 1.60E-15 3.45E-15 1.11E-15 3.91E-15 2.90E-15 2.39E-15 3.23E-15 1.97E-15 2.96E-15 9.61E-15 4.25E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55699 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 7.18E-16 2.89E-15 2.69E-15 3.06E-15 6.27E-15 1.67E-15 7.03E-16 7.98E-16 9.27E-16 2.67E-15 2.89E-15 1.97E-15 3.51E-15 8.91E-15 1.10E-13 5.36E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55706 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 9.80E-16 1.81E-15 3.17E-15 2.23E-15 6.67E-15 1.43E-15 6.75E-16 9.46E-16 1.09E-15 2.20E-15 2.32E-15 1.90E-15 4.35E-15 7.02E-15 1.90E-12 1.46E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55713 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 1.04E-15 2.46E-15 3.33E-15 2.09E-15 4.05E-15 1.36E-15 3.00E-15 1.34E-15 4.35E-15 2.60E-15 2.21E-15 2.95E-15 1.42E-15 5.59E-15 1.56E-14 1.09E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55720 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 1.69E-15 1.74E-15 2.77E-15 2.57E-15 6.90E-15 1.37E-15 2.73E-15 1.06E-15 1.09E-15 1.96E-15 1.83E-15 2.44E-15 2.66E-15 7.28E-15 4.51E-13 1.71E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55727 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 8.17E-16 1.42E-15 2.45E-15 3.81E-15 5.22E-15 1.18E-15 1.05E-15 9.41E-16 9.05E-16 1.30E-15 2.54E-15 2.08E-15 2.20E-15 1.18E-13 5.81E-13 1.63E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55734 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 7.45E-16 2.04E-15 3.69E-15 2.23E-15 2.47E-15 1.28E-15 3.71E-15 4.50E-15 4.64E-15 2.10E-15 1.95E-15 3.86E-15 1.23E-15 1.13E-14 5.81E-15 3.48E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55741 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 1.10E-15 2.06E-15 3.36E-15 2.68E-15 6.06E-15 1.14E-15 6.90E-16 7.07E-16 1.04E-15 2.60E-15 3.02E-15 2.38E-15 2.73E-15 7.84E-15 6.67E-13 9.46E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55748 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 8.41E-16 1.55E-15 2.33E-15 3.66E-15 5.18E-15 1.04E-15 1.08E-15 1.14E-15 8.65E-16 1.35E-15 3.47E-15 6.42E-15 2.09E-15 1.34E-14 3.01E-13 2.29E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55755 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 6.74E-16 1.85E-15 6.06E-15 6.64E-15 2.90E-15 1.43E-15 1.03E-15 5.76E-16 1.94E-15 2.05E-15 2.59E-15 1.25E-15 2.50E-15 7.23E-14 2.95E-08 2.90E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55762 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 1.30E-15 1.92E-15 2.55E-15 2.79E-15 6.40E-15 1.41E-15 2.06E-15 1.47E-15 1.04E-15 2.17E-15 1.26E-15 1.75E-15 3.63E-15 1.34E-14 1.52E-14 7.60E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55769 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 4.63E-16 3.47E-15 5.17E-15 5.83E-15 5.76E-15 8.51E-16 1.42E-15 1.02E-15 1.28E-15 1.78E-15 1.89E-15 2.53E-15 5.73E-15 1.87E-14 2.83E-12 3.40E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55776 ETOT 12 2.2285397320358 8.004E-11 5.834E-03 1.637E-09 At SCF step 12 vres2 = 1.64E-09 < tolvrs= 1.00E-08 =>converged. -open ddk wf file :GaPo_DS13_1WF7 -open ddk wf file :GaPo_DS13_1WF8 -open ddk wf file :GaPo_DS13_1WF9 ioarr: writing density data ioarr: file name is GaPo_DS14_DEN1 ioarr: data written to disk file GaPo_DS14_DEN1 ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file GaPo_DS14_1WF1 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 3.83728670E+04 eigvalue= 1.53709939E+03 local= 1.92977525E+03 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -8.72531002E+02 Hartree= 2.32409397E+03 xc= -8.05239340E+02 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.19036609E+01 enl0= -2.55816155E+03 enl1= -8.07721458E+04 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -4.08223384E+04 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= 3.94150958E+02 fr.nonlo= 4.03783066E+04 Ewald= 5.21093518E+01 prtene3 : non-relax= 4.082457E+04 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00 Resulting in : 2DEtotal= 0.2228539732E+01 Ha. Also 2DEtotal= 0.606416500957E+02 eV (2DErelax= -4.0822338397E+04 Ha. 2DEnonrelax= 4.0824566937E+04 Ha) ( non-var. 2DEtotal : 2.2285386500E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : displacement of atom 2 along direction 1 loper3 2 nkpt 64 insy3 : found 2 symmetries that leave the perturbation invariant : 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 symatm: atom number 1 is reached starting at atom 1 1 symatm: atom number 2 is reached starting at atom 2 2 symkpt : found identity, with number 1 symkpt : the number of k-points, thanks to the symmetries, is reduced to 24 . getmpw: optimal value of mpw= 1243 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 384 natom 2 | date 20090921 bantot 1024 natom 2 nkpt 24 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 hdr_check: WARNING - input nkpt= 24 not equal disk file nkpt= 64 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the number, position, or weight of k-points * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 wfsinp: inside loop, init ikpt0,isppol0= 13 1 wfsinp: inside loop, init ikpt0,isppol0= 14 1 wfsinp: inside loop, init ikpt0,isppol0= 15 1 wfsinp: inside loop, init ikpt0,isppol0= 16 1 wfsinp: inside loop, init ikpt0,isppol0= 17 1 wfsinp: inside loop, init ikpt0,isppol0= 18 1 wfsinp: inside loop, init ikpt0,isppol0= 19 1 wfsinp: inside loop, init ikpt0,isppol0= 20 1 wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 wfsinp: inside loop, init ikpt0,isppol0= 33 1 wfsinp: inside loop, init ikpt0,isppol0= 34 1 wfsinp: inside loop, init ikpt0,isppol0= 35 1 wfsinp: inside loop, init ikpt0,isppol0= 36 1 wfsinp: inside loop, init ikpt0,isppol0= 37 1 wfsinp: inside loop, init ikpt0,isppol0= 38 1 wfsinp: inside loop, init ikpt0,isppol0= 39 1 wfsinp: inside loop, init ikpt0,isppol0= 40 1 wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 wfsinp: inside loop, init ikpt0,isppol0= 45 1 wfsinp: inside loop, init ikpt0,isppol0= 46 1 wfsinp: inside loop, init ikpt0,isppol0= 47 1 wfsinp: inside loop, init ikpt0,isppol0= 48 1 wfsinp: inside loop, init ikpt0,isppol0= 49 1 wfsinp: inside loop, init ikpt0,isppol0= 50 1 - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 5 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 6 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 7 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 8 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 9 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 10 1234 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 11 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 12 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 13 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 14 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 16 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 17 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 18 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 19 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 20 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 21 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 22 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 23 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 24 1194 getmpw: optimal value of mpw= 1243 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 384 natom 2 | date 20090918 bantot 1024 natom 2 nkpt 24 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 hdr_check: WARNING - input nkpt= 24 not equal disk file nkpt= 64 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the number, position, or weight of k-points * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 wfsinp: inside loop, init ikpt0,isppol0= 13 1 wfsinp: inside loop, init ikpt0,isppol0= 14 1 wfsinp: inside loop, init ikpt0,isppol0= 15 1 wfsinp: inside loop, init ikpt0,isppol0= 16 1 wfsinp: inside loop, init ikpt0,isppol0= 17 1 wfsinp: inside loop, init ikpt0,isppol0= 18 1 wfsinp: inside loop, init ikpt0,isppol0= 19 1 wfsinp: inside loop, init ikpt0,isppol0= 20 1 wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 wfsinp: inside loop, init ikpt0,isppol0= 33 1 wfsinp: inside loop, init ikpt0,isppol0= 34 1 wfsinp: inside loop, init ikpt0,isppol0= 35 1 wfsinp: inside loop, init ikpt0,isppol0= 36 1 wfsinp: inside loop, init ikpt0,isppol0= 37 1 wfsinp: inside loop, init ikpt0,isppol0= 38 1 wfsinp: inside loop, init ikpt0,isppol0= 39 1 wfsinp: inside loop, init ikpt0,isppol0= 40 1 wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 wfsinp: inside loop, init ikpt0,isppol0= 45 1 wfsinp: inside loop, init ikpt0,isppol0= 46 1 wfsinp: inside loop, init ikpt0,isppol0= 47 1 wfsinp: inside loop, init ikpt0,isppol0= 48 1 wfsinp: inside loop, init ikpt0,isppol0= 49 1 wfsinp: inside loop, init ikpt0,isppol0= 50 1 - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 5 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 6 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 7 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 8 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 9 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 10 1234 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 11 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 12 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 13 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 14 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 16 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 17 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 18 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 19 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 20 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 21 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 22 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 23 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 24 1194 loper3 : eigenq array isppol= 1, k point number 1 -3.814039E-01 -3.807855E-01 -3.807855E-01 -3.778020E-01 -3.778020E-01 -3.778020E-01 7.523120E-02 7.523120E-02 7.523120E-02 1.078574E-01 2.075788E-01 2.075788E-01 2.075788E-01 3.770504E-01 4.429320E-01 4.429320E-01 isppol= 1, k point number 2 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 3 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 4 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 5 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 6 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 7 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 8 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 9 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 10 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 11 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 12 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 13 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 14 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 15 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 16 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 17 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 18 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 19 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 20 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 21 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 22 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 23 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 24 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 Initialisation of the first-order wave-functions : ireadwf= 0 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 1 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 2 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 3 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 4 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 5 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 6 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 7 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 8 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 9 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 10 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 11 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 12 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 13 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 14 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 15 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 16 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 17 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 18 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 19 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 20 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 21 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 22 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 23 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 24 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 scfcv3, nstep= 24 ITER STEP NUMBER 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 5.62E-02 2.42E-03 3.30E-03 1.59E-03 5.70E-03 4.81E-03 6.60E-02 2.36E-01 3.47E-01 6.85E-02 8.53E-02 1.46E-01 1.80E-01 9.33E-03 1.76E+00 3.84E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55783 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 4.42E-02 7.46E-03 6.17E-03 4.34E-03 4.35E-03 3.95E-02 1.78E-01 1.45E-01 1.83E-01 2.24E-01 1.42E-01 1.53E-01 1.75E-01 3.64E-01 2.40E-01 8.22E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55790 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 3.52E-02 2.89E-03 6.59E-03 5.29E-03 6.61E-03 4.71E-02 1.12E-01 1.23E-01 9.39E-02 1.97E-01 1.29E-01 1.18E-01 2.22E-01 1.77E+00 3.50E-01 2.20E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55797 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 3.72E-02 4.66E-03 8.75E-03 4.14E-03 9.90E-03 3.75E-02 8.84E-02 1.61E-01 3.46E-01 8.55E-02 1.60E-01 2.36E-01 1.46E-01 2.73E-01 1.02E+00 2.44E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55804 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 3.68E-02 7.05E-03 6.30E-03 3.17E-03 4.88E-03 8.29E-02 1.68E-01 1.67E-01 1.68E-01 1.87E-01 2.27E-01 3.04E-01 3.13E-01 2.34E-01 6.58E-01 2.13E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55811 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 3.06E-02 1.16E-02 6.03E-03 1.06E-02 4.80E-03 6.33E-02 1.52E-01 1.17E-01 1.19E-01 1.90E-01 3.41E-01 9.48E-02 9.50E-02 1.00E+00 7.59E-01 7.70E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55818 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 3.75E-02 1.30E-02 7.52E-03 4.16E-03 1.01E-02 5.02E-02 1.40E-01 1.43E-01 1.71E-01 2.77E-01 1.58E-01 5.59E-02 7.82E-02 2.61E-01 1.77E-01 1.78E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55825 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 4.16E-02 5.90E-03 1.14E-02 2.70E-03 4.67E-03 5.64E-02 2.84E-02 1.76E-01 3.42E-01 6.94E-02 1.49E-01 1.83E-01 7.16E-02 1.16E-01 1.85E+00 4.24E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55832 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 3.84E-02 7.27E-03 6.21E-03 1.37E-02 6.07E-03 7.80E-02 7.37E-02 1.68E-01 1.83E-01 2.07E-01 2.15E-01 2.05E-01 1.07E-01 6.15E-01 6.69E-01 8.02E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55839 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 2.45E-02 7.14E-03 3.74E-03 7.89E-03 1.46E-02 1.32E-01 1.27E-01 8.10E-02 1.99E-01 2.15E-01 1.32E-01 1.63E-01 2.04E-01 1.80E+00 2.37E-01 1.90E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55846 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 4.12E-02 1.18E-03 8.84E-03 4.19E-03 4.91E-03 8.04E-02 1.34E-01 2.42E-02 2.48E-01 1.34E-01 4.22E-02 9.09E-02 1.58E-01 1.76E-01 1.32E+00 2.96E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55853 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 4.42E-02 7.40E-03 6.27E-03 4.30E-03 4.40E-03 3.95E-02 1.78E-01 9.71E-02 2.30E-01 2.24E-01 1.10E-01 1.74E-01 1.75E-01 1.87E-01 4.37E-01 8.22E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55860 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 3.70E-02 8.57E-03 1.62E-03 3.31E-03 1.20E-02 4.16E-02 2.05E-01 1.17E-01 1.11E-01 6.00E-02 3.50E-01 1.25E-01 3.12E-01 1.64E-01 1.99E-01 7.85E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55867 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 3.05E-02 1.17E-02 4.12E-03 1.11E-02 5.92E-03 6.98E-02 1.20E-01 1.75E-01 7.84E-02 1.31E-01 2.11E-01 2.78E-01 1.16E-01 4.25E-01 3.10E-01 1.10E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55874 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 4.07E-02 3.89E-03 9.39E-03 4.52E-03 7.86E-03 8.33E-02 6.08E-02 1.15E-01 2.57E-01 1.28E-01 9.95E-02 1.09E-01 2.39E-01 5.48E-01 4.14E-01 1.86E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55881 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 3.75E-02 1.30E-02 7.52E-03 4.16E-03 1.01E-02 5.02E-02 1.40E-01 1.43E-01 1.71E-01 2.77E-01 1.58E-01 5.59E-02 7.82E-02 2.61E-01 1.77E-01 1.78E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55888 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 3.06E-02 1.16E-02 6.03E-03 1.06E-02 4.80E-03 6.33E-02 1.52E-01 1.17E-01 1.19E-01 1.90E-01 3.41E-01 9.48E-02 9.50E-02 1.00E+00 7.59E-01 7.70E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55895 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 3.29E-02 7.66E-03 6.06E-03 1.13E-02 2.92E-03 1.02E-01 6.58E-02 5.85E-02 1.15E-01 2.76E-01 2.76E-01 1.04E-01 1.35E-01 1.18E+00 4.65E-01 3.11E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55902 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 3.32E-02 4.53E-03 1.37E-02 3.34E-03 3.72E-03 5.58E-02 5.04E-02 1.35E-01 3.01E-01 1.00E-01 1.04E-01 1.52E-01 9.56E-02 2.36E-01 1.67E-01 6.55E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55909 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 3.84E-02 7.27E-03 6.21E-03 1.37E-02 6.07E-03 7.80E-02 7.37E-02 1.68E-01 1.83E-01 2.07E-01 2.15E-01 2.05E-01 1.07E-01 6.15E-01 6.69E-01 8.02E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55916 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 3.47E-02 9.21E-03 5.37E-03 4.81E-03 3.79E-03 8.90E-02 7.60E-02 1.31E-01 3.56E-02 3.89E-01 1.14E-01 1.06E-01 1.59E-01 5.24E-01 4.91E-01 2.28E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55923 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 2.65E-02 2.24E-03 5.75E-03 4.65E-03 1.79E-02 1.49E-01 4.97E-02 1.33E-02 1.89E-01 1.51E-01 7.55E-02 1.89E-02 3.49E-01 8.78E-01 4.17E-01 3.51E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55930 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 3.05E-02 1.17E-02 4.12E-03 1.11E-02 5.92E-03 6.98E-02 1.20E-01 1.75E-01 7.84E-02 1.31E-01 2.11E-01 2.78E-01 1.16E-01 4.25E-01 3.10E-01 1.10E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55937 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 3.52E-02 3.71E-03 6.48E-03 5.18E-03 6.68E-03 4.71E-02 1.12E-01 5.20E-02 1.68E-01 1.97E-01 1.29E-01 1.10E-01 2.22E-01 1.77E+00 2.17E-01 2.69E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55944 -ETOT 1 45.123979629063 -9.839E+01 4.237E+00 6.274E+04 Simple mixing update: residual square of the potential : 25028.2167688376 ITER STEP NUMBER 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.68E-03 1.41E-03 1.76E-03 6.21E-04 2.27E-03 2.01E-03 5.16E-03 1.06E-02 1.25E-02 1.35E-02 1.05E-02 5.35E-03 6.06E-03 2.23E-03 8.31E-02 2.48E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55951 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 2.34E-03 2.39E-03 1.96E-03 1.97E-03 2.06E-03 3.48E-03 6.92E-03 8.58E-03 9.67E-03 4.72E-03 5.85E-03 6.50E-03 1.55E-02 3.08E-02 2.51E-02 6.77E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55958 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.25E-03 1.43E-03 2.11E-03 2.60E-03 2.79E-03 1.08E-03 2.10E-03 6.68E-03 5.53E-03 4.29E-03 5.42E-03 2.40E-02 6.58E-03 2.02E-02 1.93E-02 3.45E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55965 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 7.68E-04 2.40E-03 3.59E-03 1.39E-03 4.40E-03 2.32E-03 3.09E-03 8.78E-03 1.35E-02 2.76E-02 6.76E-03 8.94E-03 9.77E-03 2.84E-02 6.76E-02 4.06E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55972 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 1.81E-03 2.32E-03 2.22E-03 1.62E-03 1.54E-03 3.20E-03 8.62E-03 7.74E-03 7.79E-03 7.09E-03 6.74E-03 1.38E-02 1.47E-02 2.30E-02 4.08E-02 4.12E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55979 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 1.94E-03 3.02E-03 2.03E-03 2.85E-03 2.71E-03 5.16E-03 2.65E-03 6.04E-03 6.00E-03 5.57E-03 1.53E-02 1.17E-02 1.44E-02 9.20E-02 3.13E-02 8.97E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55986 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 2.02E-03 4.28E-03 3.04E-03 1.78E-03 2.99E-03 3.79E-03 6.00E-03 5.54E-03 8.40E-03 1.13E-02 2.04E-02 9.83E-03 1.01E-02 4.80E-03 3.38E-02 1.31E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 55993 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 1.51E-03 2.07E-03 4.53E-03 1.27E-03 3.65E-03 9.03E-04 2.48E-03 9.22E-03 1.69E-02 2.76E-02 6.09E-03 9.62E-03 5.62E-03 1.94E-02 6.44E-02 2.21E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56000 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 2.84E-03 2.22E-03 2.63E-03 2.76E-03 2.21E-03 5.12E-03 3.14E-03 6.16E-03 9.99E-03 6.34E-03 6.88E-03 5.98E-03 1.64E-02 6.89E-02 2.98E-02 3.80E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56007 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 2.04E-03 3.14E-03 1.50E-03 3.17E-03 4.91E-03 8.00E-04 5.49E-03 4.10E-03 1.04E-02 7.36E-03 5.99E-03 8.55E-02 6.51E-02 8.97E-02 3.31E-02 2.68E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56014 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 2.30E-03 5.11E-04 3.31E-03 2.25E-03 1.70E-03 2.42E-03 6.35E-03 9.57E-03 8.59E-03 7.91E-03 6.86E-03 1.50E-02 1.72E-02 6.43E-03 9.70E-02 3.18E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56021 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 2.34E-03 2.36E-03 1.99E-03 1.56E-03 2.48E-03 3.48E-03 6.92E-03 6.04E-03 1.09E-02 4.72E-03 2.14E-02 7.93E-03 1.55E-02 2.42E-02 3.68E-02 6.76E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56028 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 2.10E-03 2.51E-03 4.99E-04 1.86E-03 3.20E-03 4.68E-04 2.78E-03 6.22E-03 3.86E-03 1.26E-02 1.19E-02 7.74E-03 1.86E-02 9.56E-03 2.21E-02 1.71E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56035 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 2.40E-03 3.70E-03 1.48E-03 3.55E-03 2.28E-03 5.38E-03 4.19E-03 6.30E-03 2.99E-03 2.96E-03 1.03E-02 1.24E-02 1.08E-02 4.29E-02 2.90E-02 1.52E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56042 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 2.61E-03 1.25E-03 4.88E-03 1.39E-03 4.53E-03 7.81E-03 4.14E-03 4.60E-03 1.23E-02 6.59E-03 5.67E-03 9.22E-03 2.61E-02 7.70E-02 3.94E-02 2.92E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56049 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 2.02E-03 4.28E-03 3.04E-03 1.78E-03 2.99E-03 3.79E-03 6.00E-03 5.54E-03 8.40E-03 1.13E-02 2.04E-02 9.84E-03 1.01E-02 4.80E-03 3.38E-02 1.31E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56056 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 1.94E-03 3.02E-03 2.03E-03 2.85E-03 2.71E-03 5.16E-03 2.65E-03 6.04E-03 6.00E-03 5.57E-03 1.53E-02 1.17E-02 1.44E-02 9.20E-02 3.13E-02 8.97E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56063 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 2.58E-03 3.35E-03 2.24E-03 3.13E-03 1.60E-03 8.95E-03 8.93E-03 8.92E-03 4.69E-03 1.22E-02 1.35E-02 1.12E-02 4.25E-03 1.31E-01 1.40E-02 1.80E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56070 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 1.01E-03 2.26E-03 6.94E-03 1.86E-03 9.04E-04 2.56E-03 1.36E-02 4.96E-03 1.11E-02 6.06E-03 4.06E-03 2.02E-02 5.94E-03 1.56E-02 2.78E-02 5.48E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56077 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 2.84E-03 2.22E-03 2.63E-03 2.76E-03 2.21E-03 5.12E-03 3.14E-03 6.16E-03 9.99E-03 6.34E-03 6.88E-03 5.98E-03 1.64E-02 6.89E-02 2.98E-02 3.80E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56084 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 3.30E-03 2.91E-03 2.16E-03 2.81E-03 1.86E-03 7.13E-03 1.28E-03 4.54E-03 6.49E-03 1.68E-02 1.86E-02 1.15E-02 1.74E-02 1.07E-01 2.34E-02 2.72E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56091 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 1.77E-03 7.46E-04 2.65E-03 1.56E-03 8.71E-03 4.82E-03 4.82E-03 2.35E-03 1.09E-02 2.56E-03 4.93E-03 3.99E-03 1.57E-01 1.28E-01 1.79E-01 4.88E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56098 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 2.40E-03 3.70E-03 1.48E-03 3.55E-03 2.28E-03 5.38E-03 4.19E-03 6.30E-03 2.99E-03 2.96E-03 1.03E-02 1.24E-02 1.08E-02 4.29E-02 2.90E-02 1.52E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56105 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 1.25E-03 1.50E-03 2.07E-03 2.59E-03 2.81E-03 1.08E-03 2.10E-03 2.93E-03 8.12E-03 4.29E-03 5.17E-03 2.34E-02 6.58E-03 2.02E-02 1.37E-02 4.21E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56112 ETOT 2 6.7583719997788 -3.837E+01 4.877E-01 2.027E+03 Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.855 0.145 ITER STEP NUMBER 3 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 2.59E-04 1.32E-04 2.08E-04 5.45E-05 2.21E-04 2.06E-04 2.21E-04 4.80E-04 5.81E-04 3.99E-04 3.44E-04 1.26E-04 1.58E-04 3.51E-05 2.96E-04 5.57E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56119 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 2.06E-04 1.15E-04 1.40E-04 2.09E-04 2.22E-04 2.82E-04 2.30E-04 3.03E-04 3.57E-04 1.52E-04 1.59E-04 1.82E-04 6.24E-04 3.53E-04 2.87E-04 1.54E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56126 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.42E-04 6.53E-05 2.17E-04 2.44E-04 2.15E-04 9.40E-05 7.66E-05 2.77E-04 2.29E-04 1.42E-04 1.76E-04 8.39E-05 3.43E-04 5.81E-04 4.30E-04 1.21E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56133 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 8.64E-05 2.45E-04 2.63E-04 7.85E-05 4.03E-04 2.48E-04 1.47E-04 3.59E-04 5.69E-04 5.37E-04 2.07E-04 3.30E-04 2.78E-04 4.67E-04 1.41E-03 8.83E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56140 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 1.50E-04 1.98E-04 2.27E-04 1.52E-04 1.91E-04 3.42E-04 2.93E-04 2.87E-04 2.90E-04 2.00E-04 2.64E-04 4.77E-04 5.11E-04 6.40E-04 5.84E-04 8.15E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56147 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 1.62E-04 2.67E-04 1.45E-04 2.38E-04 2.68E-04 4.01E-04 8.11E-05 1.78E-04 2.11E-04 1.66E-04 4.26E-04 4.46E-04 4.49E-04 1.01E-03 9.78E-04 1.47E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56154 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 1.61E-04 2.84E-04 2.27E-04 1.51E-04 2.27E-04 3.04E-04 1.78E-04 2.18E-04 3.76E-04 3.32E-04 7.16E-04 3.10E-04 4.18E-04 1.38E-04 1.31E-03 7.34E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56161 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 8.56E-05 2.27E-04 3.70E-04 9.19E-05 5.51E-04 7.59E-05 1.30E-04 3.55E-04 6.53E-04 8.68E-05 1.52E-04 3.74E-04 1.94E-04 3.61E-04 7.98E-04 2.70E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56168 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 1.92E-04 2.39E-04 2.69E-04 2.55E-04 1.47E-04 3.57E-04 1.31E-04 3.09E-04 3.01E-04 1.90E-04 2.01E-04 2.01E-04 6.49E-04 1.60E-03 6.38E-04 1.15E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56175 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 1.88E-04 4.65E-04 1.32E-04 2.63E-04 4.09E-04 4.46E-05 1.89E-04 1.33E-04 2.36E-04 2.10E-04 1.70E-04 1.69E-03 1.16E-03 1.05E-03 3.96E-03 5.93E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56182 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 2.31E-04 4.66E-05 2.75E-04 2.48E-04 1.28E-04 2.97E-04 2.84E-04 3.33E-04 3.66E-04 1.77E-04 2.60E-04 5.61E-05 6.04E-04 3.77E-04 1.33E-03 6.75E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56189 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 2.05E-04 1.17E-04 1.39E-04 1.49E-04 2.82E-04 2.82E-04 2.29E-04 2.02E-04 4.13E-04 1.52E-04 8.69E-05 2.34E-04 6.24E-04 2.71E-04 4.26E-04 1.54E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56196 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 1.99E-04 1.19E-04 5.16E-05 2.26E-04 2.70E-04 3.69E-04 6.31E-05 1.66E-04 1.30E-04 3.45E-04 4.20E-04 7.67E-05 6.29E-04 3.60E-04 5.18E-04 1.34E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56203 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 2.13E-04 2.76E-04 1.23E-04 2.85E-04 1.64E-04 4.10E-04 1.49E-04 2.36E-04 9.94E-05 8.96E-05 3.41E-04 4.16E-04 2.35E-04 1.91E-03 3.33E-04 1.83E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56210 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 2.14E-04 8.81E-05 4.07E-04 6.97E-05 4.43E-04 3.98E-04 1.44E-04 1.72E-04 4.22E-04 1.74E-04 1.11E-03 3.40E-04 9.36E-04 2.54E-03 1.84E-03 2.42E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56217 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 1.61E-04 2.84E-04 2.27E-04 1.51E-04 2.27E-04 3.04E-04 1.78E-04 2.19E-04 3.76E-04 3.32E-04 7.16E-04 3.11E-04 4.18E-04 1.38E-04 1.31E-03 7.35E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56224 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 1.62E-04 2.67E-04 1.45E-04 2.38E-04 2.68E-04 4.01E-04 8.12E-05 1.78E-04 2.11E-04 1.66E-04 4.26E-04 4.46E-04 4.50E-04 1.01E-03 9.79E-04 1.47E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56231 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 2.09E-04 2.84E-04 1.65E-04 2.46E-04 1.99E-04 4.99E-04 2.81E-04 2.36E-04 1.15E-04 4.07E-04 5.28E-04 2.74E-04 8.63E-05 1.77E-03 5.23E-04 2.46E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56238 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 8.12E-05 2.66E-04 4.07E-04 2.43E-04 9.10E-05 2.56E-04 4.72E-04 8.92E-05 5.88E-04 1.73E-04 1.42E-04 6.14E-04 2.35E-04 3.83E-04 4.78E-04 6.15E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56245 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 1.92E-04 2.39E-04 2.70E-04 2.55E-04 1.48E-04 3.57E-04 1.31E-04 3.08E-04 3.01E-04 1.90E-04 2.01E-04 2.01E-04 6.50E-04 1.60E-03 6.39E-04 1.15E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56252 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 2.50E-04 2.15E-04 2.55E-04 3.34E-04 1.44E-04 4.03E-04 6.00E-05 1.89E-04 1.44E-04 4.79E-04 6.09E-04 4.39E-04 4.35E-04 2.38E-03 5.98E-04 1.76E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56259 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 2.20E-04 7.24E-05 2.44E-04 7.37E-05 8.48E-04 3.20E-04 9.53E-05 1.28E-04 2.43E-04 6.80E-05 1.81E-04 1.01E-04 3.10E-03 2.82E-04 7.64E-03 1.15E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56266 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 2.13E-04 2.76E-04 1.23E-04 2.85E-04 1.64E-04 4.10E-04 1.49E-04 2.36E-04 9.95E-05 8.95E-05 3.41E-04 4.16E-04 2.34E-04 1.91E-03 3.33E-04 1.83E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56273 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 1.42E-04 7.50E-05 2.09E-04 2.46E-04 2.14E-04 9.40E-05 7.66E-05 1.48E-04 3.38E-04 1.42E-04 1.97E-04 8.00E-05 3.43E-04 5.81E-04 2.66E-03 9.87E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56280 ETOT 3 5.0977572603714 -1.661E+00 1.153E-01 6.216E+01 Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.992 0.240E-01 -0.161E-01 ITER STEP NUMBER 4 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 5.98E-06 1.83E-05 3.39E-05 7.80E-06 3.14E-05 3.09E-05 5.77E-07 1.38E-06 1.76E-06 3.84E-06 2.85E-06 7.36E-06 9.54E-06 2.97E-05 1.18E-04 1.32E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56287 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.05E-05 1.05E-05 1.96E-05 3.12E-05 3.32E-05 1.61E-05 1.69E-05 1.08E-06 1.30E-06 2.27E-05 1.02E-05 1.59E-06 6.85E-06 1.16E-05 7.25E-06 8.23E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56294 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.06E-05 5.73E-06 2.76E-05 3.80E-05 3.90E-05 5.05E-06 1.21E-05 1.08E-06 6.94E-06 2.41E-05 1.95E-06 9.49E-06 2.16E-05 1.18E-05 2.97E-05 4.94E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56301 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 4.69E-06 3.55E-05 3.23E-05 8.56E-06 5.66E-05 9.38E-06 1.25E-05 1.12E-06 1.95E-06 3.29E-06 9.83E-06 3.27E-06 2.73E-06 8.59E-06 2.71E-05 8.19E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56308 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 1.16E-05 2.41E-05 3.12E-05 2.37E-05 2.76E-05 1.48E-05 3.44E-06 1.29E-06 1.29E-06 1.34E-05 3.27E-06 2.20E-06 2.60E-06 6.46E-06 4.56E-05 8.93E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56315 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 1.11E-05 2.84E-05 1.57E-05 2.73E-05 3.84E-05 1.88E-05 2.80E-06 1.86E-06 7.21E-06 3.05E-06 4.24E-06 2.65E-06 5.52E-06 1.72E-05 5.10E-05 4.94E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56322 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 1.03E-05 2.91E-05 2.67E-05 2.29E-05 2.31E-05 1.29E-05 1.23E-05 9.10E-06 1.20E-06 4.07E-06 3.74E-06 6.13E-06 3.81E-06 7.53E-06 3.16E-05 2.31E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56329 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 3.58E-06 2.93E-05 3.94E-05 1.62E-05 9.49E-05 7.05E-06 9.98E-06 1.16E-06 1.94E-06 4.59E-06 1.73E-06 2.52E-06 2.49E-06 8.56E-06 1.29E-04 9.32E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56336 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 1.37E-05 3.57E-05 3.47E-05 2.88E-05 1.74E-05 1.10E-05 1.17E-05 1.03E-05 1.53E-06 3.08E-06 4.56E-06 3.60E-06 7.80E-06 1.50E-05 6.76E-05 3.15E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56343 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 1.17E-05 7.20E-05 2.09E-05 2.91E-05 4.80E-05 7.52E-06 1.52E-05 4.30E-06 1.65E-06 1.72E-05 1.36E-05 9.28E-06 9.18E-06 3.82E-05 7.73E-04 1.90E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56350 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 2.13E-05 6.25E-06 3.36E-05 4.09E-05 1.87E-05 1.39E-05 2.31E-06 1.82E-06 1.72E-06 3.35E-06 2.27E-05 4.88E-06 4.59E-06 6.08E-06 7.48E-05 8.41E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56357 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 1.05E-05 1.12E-05 1.91E-05 2.22E-05 4.21E-05 1.60E-05 1.69E-05 6.13E-06 1.56E-06 2.28E-05 7.79E-06 2.14E-06 6.84E-06 5.35E-06 1.36E-05 8.21E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56364 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 1.44E-05 1.23E-05 1.47E-05 3.60E-05 2.92E-05 2.19E-05 2.08E-06 1.00E-05 6.96E-06 4.92E-06 4.54E-06 3.82E-06 7.06E-06 1.15E-06 2.70E-05 7.69E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56371 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 1.57E-05 2.89E-05 1.73E-05 3.37E-05 3.06E-05 1.67E-05 8.86E-06 8.31E-06 3.24E-06 1.82E-05 3.35E-06 5.77E-06 3.31E-06 3.18E-05 3.49E-05 5.62E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56378 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 2.31E-05 1.04E-05 4.09E-05 6.37E-06 5.42E-05 1.22E-05 1.14E-05 1.21E-06 2.50E-06 4.25E-06 1.64E-05 2.01E-06 1.73E-05 3.55E-05 9.29E-05 2.66E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56385 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 1.03E-05 2.92E-05 2.68E-05 2.29E-05 2.30E-05 1.29E-05 1.24E-05 9.11E-06 1.20E-06 4.08E-06 3.74E-06 6.15E-06 3.80E-06 7.52E-06 3.17E-05 2.31E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56392 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 1.11E-05 2.84E-05 1.58E-05 2.73E-05 3.85E-05 1.88E-05 2.80E-06 1.87E-06 7.15E-06 3.06E-06 4.24E-06 2.64E-06 5.53E-06 1.72E-05 5.08E-05 4.93E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56399 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 1.53E-05 2.75E-05 2.44E-05 2.55E-05 3.03E-05 1.47E-05 9.08E-06 6.87E-06 5.70E-06 3.04E-06 1.91E-06 7.99E-06 5.09E-06 9.11E-05 6.65E-06 1.31E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56406 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 5.46E-06 4.25E-05 3.57E-05 4.52E-05 5.42E-06 7.51E-06 1.05E-05 4.19E-06 2.09E-06 4.59E-06 8.53E-06 2.26E-05 1.49E-06 1.80E-05 5.65E-06 2.51E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56413 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 1.37E-05 3.56E-05 3.47E-05 2.88E-05 1.75E-05 1.10E-05 1.17E-05 1.04E-05 1.53E-06 3.09E-06 4.56E-06 3.59E-06 7.82E-06 1.49E-05 6.74E-05 3.15E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56420 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 9.38E-06 2.00E-05 4.51E-05 4.40E-05 1.96E-05 1.25E-05 1.34E-05 1.09E-06 6.27E-06 3.68E-06 2.92E-06 6.16E-06 6.29E-06 6.61E-06 4.92E-06 1.69E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56427 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 2.02E-05 1.28E-05 3.85E-05 6.81E-06 9.83E-05 9.96E-06 5.05E-06 1.43E-06 2.16E-06 1.97E-05 9.55E-06 6.58E-07 3.39E-05 1.87E-05 1.61E-03 2.35E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56434 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 1.57E-05 2.89E-05 1.74E-05 3.37E-05 3.06E-05 1.67E-05 8.89E-06 8.28E-06 3.25E-06 1.81E-05 3.36E-06 5.78E-06 3.28E-06 3.18E-05 3.49E-05 5.61E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56441 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 1.06E-05 7.33E-06 2.66E-05 3.81E-05 3.92E-05 5.05E-06 1.22E-05 3.89E-06 1.39E-06 2.42E-05 2.09E-06 8.34E-06 2.16E-05 1.19E-05 9.82E-05 4.77E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56448 ETOT 4 5.0617538390643 -3.600E-02 2.354E-02 1.054E+01 Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.757 0.305 -0.470E-01 -0.149E-01 ITER STEP NUMBER 5 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 3.94E-07 1.98E-06 3.78E-06 8.99E-07 4.12E-06 4.00E-06 3.48E-07 9.02E-08 1.06E-07 8.02E-07 8.81E-07 3.99E-07 4.89E-07 3.86E-07 6.55E-06 8.33E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56455 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.67E-06 1.45E-06 2.36E-06 3.75E-06 4.00E-06 1.61E-06 1.27E-06 1.33E-07 1.43E-07 3.89E-07 2.99E-07 3.00E-07 4.70E-07 1.68E-06 1.64E-06 2.25E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56462 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.67E-06 5.93E-07 3.61E-06 4.38E-06 4.00E-06 4.26E-07 8.49E-07 4.32E-07 8.50E-08 3.87E-07 4.41E-07 2.64E-07 2.19E-06 1.04E-05 1.23E-05 3.86E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56469 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 7.66E-07 4.41E-06 4.15E-06 1.05E-06 6.79E-06 6.99E-07 1.05E-06 8.22E-08 1.98E-07 4.47E-07 3.19E-07 4.25E-07 9.77E-07 1.22E-06 3.34E-06 5.80E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56476 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 1.67E-06 3.11E-06 4.01E-06 2.67E-06 3.70E-06 1.09E-06 2.23E-07 1.05E-07 1.05E-07 4.84E-07 5.32E-07 4.69E-07 4.93E-07 1.97E-06 2.91E-06 4.54E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56483 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 1.67E-06 3.70E-06 2.08E-06 3.03E-06 4.36E-06 1.31E-06 1.18E-06 5.48E-07 1.32E-07 2.15E-07 6.98E-07 8.52E-07 7.30E-07 1.41E-06 1.66E-05 8.82E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56490 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 1.34E-06 3.68E-06 3.42E-06 2.82E-06 2.61E-06 8.79E-07 9.22E-07 1.86E-07 1.54E-07 6.16E-07 6.88E-07 3.91E-07 3.09E-07 1.90E-06 2.56E-06 1.45E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56497 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 5.39E-07 4.01E-06 4.82E-06 1.90E-06 1.17E-05 4.26E-07 1.17E-06 8.37E-08 2.13E-07 3.90E-07 2.54E-07 3.40E-07 3.98E-07 2.61E-06 1.04E-05 1.04E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56504 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 1.67E-06 4.52E-06 4.52E-06 3.46E-06 2.00E-06 5.60E-07 6.92E-07 2.33E-07 1.56E-07 3.73E-07 5.34E-07 3.58E-07 4.77E-07 1.53E-06 1.57E-05 1.01E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56511 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 1.49E-06 9.77E-06 2.32E-06 3.43E-06 5.59E-06 3.88E-07 1.08E-06 1.17E-07 1.07E-07 4.13E-07 9.87E-07 5.67E-07 7.03E-07 2.58E-06 2.26E-04 5.33E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56518 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 2.86E-06 6.71E-07 4.27E-06 4.65E-06 2.46E-06 1.23E-06 2.72E-07 7.38E-08 1.63E-07 4.95E-07 1.99E-06 1.09E-07 6.37E-07 2.35E-07 4.33E-06 3.94E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56525 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 1.67E-06 1.53E-06 2.31E-06 2.67E-06 5.08E-06 1.60E-06 1.28E-06 1.41E-07 1.57E-07 3.89E-07 1.80E-07 4.05E-07 4.71E-07 1.65E-06 1.76E-06 2.25E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56532 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 1.74E-06 1.23E-06 3.74E-07 4.43E-06 3.32E-06 1.75E-06 1.17E-06 1.58E-07 1.48E-07 9.56E-07 2.88E-07 2.13E-07 5.13E-07 3.50E-07 6.91E-06 1.25E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56539 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 2.09E-06 3.96E-06 2.02E-06 3.66E-06 3.10E-06 1.14E-06 8.80E-07 2.47E-07 1.10E-07 1.19E-06 2.62E-07 2.77E-07 1.47E-07 1.07E-06 3.06E-06 6.66E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56546 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 3.06E-06 1.31E-06 5.29E-06 8.09E-07 6.26E-06 7.27E-07 1.94E-07 5.28E-07 2.87E-07 8.57E-07 1.01E-06 2.08E-07 8.42E-07 6.34E-07 4.15E-05 2.11E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56553 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 1.34E-06 3.69E-06 3.43E-06 2.82E-06 2.61E-06 8.75E-07 9.22E-07 1.86E-07 1.54E-07 6.17E-07 6.89E-07 3.89E-07 3.09E-07 1.90E-06 2.56E-06 1.45E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56560 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 1.68E-06 3.69E-06 2.10E-06 3.03E-06 4.37E-06 1.31E-06 1.19E-06 5.49E-07 1.32E-07 2.16E-07 6.99E-07 8.52E-07 7.28E-07 1.41E-06 1.66E-05 8.83E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56567 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 1.99E-06 2.96E-06 3.19E-06 3.05E-06 3.72E-06 7.34E-07 6.42E-07 3.77E-07 1.59E-07 3.54E-07 1.68E-07 6.82E-07 3.38E-07 2.97E-06 1.35E-06 2.54E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56574 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 7.38E-07 5.23E-06 4.50E-06 5.63E-06 6.82E-07 3.91E-07 1.05E-06 1.09E-07 3.56E-07 7.97E-07 5.32E-07 6.54E-07 2.20E-07 4.60E-06 9.66E-07 1.51E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56581 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 1.67E-06 4.51E-06 4.52E-06 3.45E-06 2.02E-06 5.61E-07 6.93E-07 2.32E-07 1.57E-07 3.73E-07 5.35E-07 3.58E-07 4.76E-07 1.53E-06 1.57E-05 1.01E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56588 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 1.15E-06 2.23E-06 5.84E-06 5.34E-06 2.16E-06 5.94E-07 6.92E-07 4.73E-07 2.63E-07 5.70E-07 2.14E-06 2.36E-07 9.26E-07 2.46E-06 1.52E-06 1.74E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56595 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 2.47E-06 2.18E-06 4.22E-06 7.84E-07 1.16E-05 4.33E-07 5.05E-07 3.67E-08 1.95E-07 3.02E-07 1.37E-06 8.23E-08 1.71E-06 1.39E-06 9.26E-04 3.90E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56602 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 2.09E-06 3.96E-06 2.03E-06 3.66E-06 3.10E-06 1.14E-06 8.80E-07 2.48E-07 1.10E-07 1.20E-06 2.63E-07 2.76E-07 1.46E-07 1.07E-06 3.05E-06 6.66E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56609 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 1.66E-06 8.17E-07 3.48E-06 4.44E-06 3.98E-06 4.25E-07 8.51E-07 4.22E-07 4.97E-07 3.88E-07 4.79E-07 1.77E-07 2.20E-06 1.04E-05 8.66E-06 4.19E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56616 ETOT 5 5.0515987617197 -1.016E-02 1.450E-02 2.411E-01 Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.28 -0.179 -0.115 0.919E-02 0.364E-02 ITER STEP NUMBER 6 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.89E-08 2.61E-09 3.96E-09 3.82E-09 2.25E-08 1.91E-08 1.14E-08 1.45E-08 1.99E-08 2.69E-08 3.21E-08 2.57E-08 3.50E-08 4.69E-07 7.07E-07 1.71E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56623 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.19E-08 1.08E-08 5.66E-09 1.02E-08 1.11E-08 3.99E-08 3.19E-08 1.16E-08 1.16E-08 5.30E-08 3.47E-08 4.04E-08 3.88E-08 1.76E-07 1.63E-07 1.13E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56630 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 5.81E-09 7.94E-09 2.04E-08 1.78E-08 1.05E-08 3.96E-09 3.73E-08 7.44E-09 1.29E-08 3.54E-08 9.79E-08 4.19E-08 2.82E-07 4.81E-07 1.42E-06 6.43E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56637 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 9.90E-09 9.76E-09 1.24E-08 8.88E-09 2.21E-08 3.08E-08 2.89E-08 1.40E-08 3.08E-08 3.17E-08 2.05E-08 5.47E-08 1.28E-07 1.05E-07 4.59E-07 4.19E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56644 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 1.43E-08 1.14E-08 1.25E-08 5.72E-09 1.11E-08 2.78E-08 2.40E-08 1.15E-08 1.19E-08 2.98E-08 5.58E-08 1.46E-08 1.82E-08 6.28E-08 2.50E-07 1.24E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56651 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 1.78E-08 1.78E-08 1.20E-08 1.04E-08 9.16E-09 2.25E-08 2.35E-08 2.23E-08 1.43E-08 4.53E-08 9.70E-08 4.34E-08 5.04E-08 9.48E-08 7.78E-07 2.03E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56658 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 1.17E-08 1.91E-08 1.61E-08 7.58E-09 2.08E-08 2.55E-08 2.05E-08 2.41E-08 1.45E-08 6.14E-08 2.62E-08 2.84E-08 2.15E-07 1.07E-07 3.25E-07 2.61E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56665 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 2.89E-09 2.59E-08 2.51E-08 1.01E-08 2.87E-08 1.94E-08 2.66E-08 1.40E-08 2.95E-08 3.78E-08 4.90E-08 3.32E-08 1.81E-07 3.20E-08 1.31E-06 1.00E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56672 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 9.23E-09 9.95E-09 2.26E-08 1.46E-08 4.61E-09 1.30E-08 2.52E-08 1.89E-08 1.46E-08 5.20E-08 8.63E-08 8.21E-08 4.46E-08 2.33E-07 1.11E-06 1.17E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56679 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 8.92E-09 1.90E-08 3.24E-09 1.16E-08 1.50E-08 1.37E-08 1.99E-08 1.34E-08 1.48E-08 9.09E-09 1.30E-07 5.77E-08 1.40E-07 6.67E-07 3.96E-05 5.49E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56686 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 1.48E-08 2.72E-09 1.18E-08 9.07E-09 1.18E-08 2.23E-08 8.68E-09 1.01E-08 2.49E-08 2.74E-08 1.57E-07 1.57E-08 1.95E-08 9.39E-08 5.95E-07 1.02E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56693 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 1.19E-08 1.05E-08 6.08E-09 6.01E-09 1.44E-08 3.97E-08 3.18E-08 1.09E-08 1.15E-08 5.29E-08 1.91E-08 5.38E-08 3.87E-08 1.18E-07 1.66E-07 1.13E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56700 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 1.45E-08 1.23E-08 2.11E-09 8.01E-09 1.55E-08 5.40E-09 1.88E-08 1.42E-08 9.90E-09 1.39E-07 3.37E-08 1.26E-08 1.43E-07 5.48E-08 1.72E-07 6.67E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56707 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 9.31E-09 2.17E-08 1.11E-08 1.55E-08 5.24E-09 1.90E-08 1.89E-08 1.67E-08 8.03E-09 1.03E-07 2.56E-08 7.83E-08 4.58E-08 1.16E-07 1.02E-06 1.14E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56714 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 9.08E-09 7.59E-09 2.44E-08 1.04E-08 7.65E-09 1.80E-08 1.51E-08 2.43E-08 3.94E-08 3.05E-08 8.03E-08 9.90E-08 9.49E-08 9.44E-08 2.15E-06 7.93E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56721 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 1.17E-08 1.91E-08 1.61E-08 7.54E-09 2.07E-08 2.53E-08 2.05E-08 2.41E-08 1.45E-08 6.13E-08 2.62E-08 2.85E-08 2.15E-07 1.07E-07 3.25E-07 2.61E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56728 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 1.79E-08 1.78E-08 1.20E-08 1.04E-08 9.27E-09 2.25E-08 2.34E-08 2.23E-08 1.43E-08 4.53E-08 9.70E-08 4.34E-08 5.04E-08 9.53E-08 7.77E-07 2.03E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56735 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 7.55E-09 1.29E-08 8.40E-09 6.65E-09 4.52E-09 1.93E-08 8.26E-09 1.41E-08 2.76E-08 1.97E-08 9.64E-08 5.91E-08 3.09E-08 3.51E-07 1.09E-07 9.37E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56742 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 4.12E-09 8.90E-09 3.62E-08 1.33E-08 7.45E-09 1.30E-08 2.38E-08 2.08E-08 3.34E-08 2.08E-08 2.20E-08 9.11E-08 8.35E-08 2.71E-07 8.84E-08 3.84E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56749 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 9.24E-09 9.94E-09 2.26E-08 1.46E-08 4.65E-09 1.30E-08 2.52E-08 1.89E-08 1.46E-08 5.19E-08 8.64E-08 8.17E-08 4.48E-08 2.32E-07 1.11E-06 1.17E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56756 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 1.10E-08 2.16E-08 8.75E-09 6.77E-09 4.77E-09 1.46E-08 1.30E-08 1.60E-08 5.27E-09 2.05E-08 1.47E-07 3.85E-08 5.00E-08 9.89E-08 7.12E-07 9.11E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56763 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 2.24E-09 5.32E-09 5.70E-09 8.22E-09 1.69E-08 1.76E-08 3.38E-09 1.10E-08 2.96E-08 1.23E-08 8.09E-08 8.89E-09 8.14E-08 1.89E-07 1.42E-05 8.84E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56770 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 9.37E-09 2.17E-08 1.11E-08 1.55E-08 5.29E-09 1.89E-08 1.89E-08 1.66E-08 8.02E-09 1.03E-07 2.56E-08 2.14E-08 4.63E-08 1.17E-07 1.02E-06 1.14E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56777 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 5.88E-09 8.35E-09 1.98E-08 1.74E-08 9.51E-09 3.91E-09 3.72E-08 1.09E-08 5.49E-09 3.52E-08 1.08E-07 2.58E-08 2.82E-07 4.73E-07 7.14E-07 5.73E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56784 ETOT 6 5.0515327574678 -6.600E-05 5.491E-03 3.228E-03 Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.15 -0.163 0.738E-02 0.672E-02 -0.246E-03 ITER STEP NUMBER 7 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 2.73E-10 1.08E-10 1.81E-10 6.00E-11 8.48E-11 7.67E-11 1.62E-10 2.91E-10 6.20E-11 3.88E-10 1.01E-10 2.53E-10 3.38E-10 1.00E-08 7.10E-09 1.56E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56791 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.68E-10 8.55E-11 8.51E-11 1.49E-10 1.57E-10 3.90E-10 9.11E-11 1.83E-10 2.25E-10 9.64E-10 2.00E-10 2.29E-10 5.53E-10 5.78E-09 4.36E-09 4.17E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56798 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.08E-10 2.85E-11 2.80E-10 1.93E-10 1.89E-10 4.03E-11 5.17E-10 2.42E-10 1.58E-10 5.90E-10 4.79E-10 2.35E-10 5.37E-09 2.11E-08 7.44E-08 4.63E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56805 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 1.07E-10 7.33E-11 1.30E-10 6.19E-11 2.34E-10 4.81E-10 3.69E-10 1.86E-10 6.35E-11 5.00E-10 1.39E-10 2.52E-10 1.10E-09 4.03E-09 1.06E-08 1.96E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56812 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 2.05E-10 1.09E-10 1.12E-10 6.65E-11 1.77E-10 5.14E-10 4.73E-10 2.90E-10 3.03E-10 1.01E-09 1.72E-09 2.45E-10 3.04E-10 1.34E-09 3.53E-09 3.21E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56819 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 1.74E-10 2.33E-10 1.16E-10 1.96E-10 1.70E-10 4.34E-10 6.42E-11 6.08E-10 3.37E-10 1.24E-09 6.45E-10 1.08E-09 7.57E-10 5.12E-09 7.36E-08 4.57E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56826 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 1.35E-10 2.02E-10 1.83E-10 1.01E-10 2.64E-10 3.47E-10 6.68E-11 7.78E-10 2.39E-10 3.66E-10 5.02E-10 4.12E-10 9.94E-10 3.62E-09 1.58E-08 2.31E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56833 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 6.40E-11 2.10E-10 2.74E-10 1.14E-10 2.26E-10 4.93E-11 3.05E-10 1.40E-10 5.22E-10 4.75E-10 2.77E-10 4.36E-10 1.06E-09 5.64E-09 2.54E-07 2.02E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56840 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 9.09E-11 1.21E-10 2.19E-10 1.73E-10 6.61E-11 2.89E-10 6.40E-11 7.05E-10 3.30E-10 1.29E-09 4.91E-10 5.59E-10 5.77E-10 1.33E-08 6.30E-08 3.41E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56847 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 4.28E-11 1.21E-10 4.48E-11 1.55E-10 2.25E-10 3.27E-10 4.48E-10 3.68E-10 4.52E-10 4.23E-10 2.25E-09 2.86E-09 2.43E-09 2.39E-08 1.08E-05 3.84E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56854 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 2.24E-10 3.18E-11 1.66E-10 9.29E-11 1.82E-10 3.97E-10 1.78E-10 1.29E-10 7.76E-11 1.33E-09 9.61E-10 8.21E-11 3.04E-10 6.29E-10 5.99E-09 4.41E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56861 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 1.61E-10 9.19E-11 7.93E-11 1.03E-10 2.20E-10 4.05E-10 9.32E-11 1.02E-10 2.91E-10 9.93E-10 8.25E-10 2.99E-10 5.57E-10 2.36E-09 6.26E-09 4.08E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56868 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 1.53E-10 1.99E-10 2.23E-11 5.31E-11 3.07E-10 4.66E-11 9.12E-11 5.76E-10 7.27E-11 1.03E-09 8.46E-10 3.87E-10 8.35E-10 2.21E-10 4.19E-09 1.57E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56875 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 1.39E-10 3.29E-10 7.99E-11 3.34E-10 9.48E-11 4.26E-10 6.42E-11 5.76E-10 6.56E-11 3.03E-09 4.17E-10 5.65E-10 3.05E-10 1.01E-08 1.36E-08 2.69E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56882 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 1.11E-10 1.03E-10 1.99E-10 1.07E-10 1.08E-10 3.10E-10 3.11E-10 4.17E-10 1.03E-10 8.48E-10 9.57E-10 9.70E-10 1.15E-09 8.25E-09 1.50E-07 1.31E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56889 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 1.33E-10 2.00E-10 1.83E-10 1.07E-10 2.70E-10 3.32E-10 6.82E-11 7.77E-10 2.38E-10 3.64E-10 5.04E-10 4.09E-10 1.00E-09 3.68E-09 1.58E-08 2.30E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56896 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 1.64E-10 2.31E-10 1.25E-10 2.03E-10 1.49E-10 4.32E-10 6.53E-11 6.04E-10 3.49E-10 1.26E-09 6.46E-10 1.08E-09 7.62E-10 5.11E-09 7.37E-08 4.57E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56903 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 8.38E-11 2.30E-10 1.38E-10 8.08E-11 8.05E-11 4.02E-11 2.06E-10 4.87E-10 6.66E-10 2.61E-10 1.05E-09 8.20E-10 5.30E-10 2.73E-08 2.90E-08 1.96E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56910 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 3.76E-11 6.13E-11 2.82E-10 1.73E-10 6.49E-11 3.61E-10 2.37E-10 3.17E-10 5.10E-10 2.06E-10 1.30E-10 9.97E-10 5.45E-10 7.31E-09 2.76E-09 1.20E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56917 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 9.86E-11 1.20E-10 2.14E-10 1.76E-10 6.77E-11 2.94E-10 6.49E-11 7.05E-10 3.41E-10 1.30E-09 4.92E-10 5.54E-10 5.77E-10 1.33E-08 6.41E-08 3.42E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56924 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 9.65E-11 2.92E-10 5.34E-11 7.66E-11 9.63E-11 3.19E-10 3.42E-10 6.15E-10 2.89E-10 4.91E-10 1.59E-09 7.53E-10 1.63E-09 4.47E-09 4.76E-08 1.14E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56931 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 1.99E-11 7.77E-11 6.14E-11 3.62E-11 2.08E-10 3.05E-10 6.28E-11 1.13E-10 1.24E-10 4.26E-10 1.32E-09 1.19E-10 1.15E-09 1.44E-09 1.25E-05 2.01E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56938 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 1.35E-10 3.17E-10 8.57E-11 3.43E-10 8.23E-11 4.26E-10 6.46E-11 5.75E-10 6.58E-11 3.08E-09 4.16E-10 4.43E-10 2.97E-10 1.02E-08 1.36E-08 2.69E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56945 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 9.72E-11 6.36E-11 2.60E-10 2.55E-10 1.75E-10 4.52E-11 5.24E-10 1.82E-10 4.44E-11 6.08E-10 5.27E-10 1.56E-10 5.38E-09 2.08E-08 7.77E-08 4.00E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56952 ETOT 7 5.0515321331579 -6.243E-07 3.844E-03 8.623E-05 Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.27 -0.293 0.178E-01 0.163E-02 0.269E-03 ITER STEP NUMBER 8 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.57E-12 1.53E-12 1.04E-12 1.54E-12 4.76E-12 2.73E-12 1.37E-12 5.29E-12 3.87E-12 5.00E-12 1.96E-12 2.29E-12 3.27E-12 2.30E-10 4.61E-11 5.99E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56959 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.55E-12 3.34E-12 9.34E-13 2.94E-12 3.07E-12 9.69E-12 2.90E-12 2.67E-12 3.02E-12 1.53E-11 6.67E-12 8.46E-12 8.66E-12 9.44E-11 5.35E-11 6.93E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56966 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.66E-12 2.68E-12 4.11E-12 5.85E-12 2.77E-12 1.36E-12 2.97E-12 3.98E-12 2.22E-12 2.91E-11 6.64E-12 2.93E-12 4.71E-11 1.26E-09 1.02E-08 1.17E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56973 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 1.75E-12 1.54E-12 5.45E-12 2.72E-12 4.58E-12 1.11E-11 3.83E-12 3.57E-12 4.62E-12 1.29E-11 4.63E-12 2.73E-11 2.87E-11 8.06E-11 2.16E-10 4.21E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56980 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 4.04E-12 2.59E-12 2.09E-12 1.57E-12 2.21E-12 7.71E-12 3.52E-12 5.32E-12 5.66E-12 8.46E-12 5.42E-12 1.06E-11 1.09E-11 8.25E-12 3.66E-11 4.46E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56987 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 4.45E-12 5.05E-12 3.42E-12 5.09E-12 1.85E-12 8.64E-12 1.68E-12 9.61E-12 5.25E-12 2.07E-11 1.69E-11 1.49E-11 1.85E-11 1.03E-10 2.00E-09 1.07E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 56994 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 3.20E-12 4.27E-12 3.27E-12 2.32E-12 7.16E-12 8.21E-12 2.91E-12 7.91E-12 3.57E-12 1.57E-11 2.60E-11 1.17E-11 1.06E-11 2.52E-11 2.66E-10 4.04E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57001 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 1.59E-12 3.42E-12 9.37E-12 3.37E-12 1.65E-12 1.15E-12 2.60E-11 3.02E-12 8.81E-12 1.17E-11 6.37E-12 1.17E-11 1.54E-11 4.24E-10 1.41E-08 1.65E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57008 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 3.55E-12 1.63E-12 2.82E-12 4.64E-12 3.54E-12 4.87E-12 2.39E-12 9.45E-12 5.38E-12 1.64E-11 1.52E-11 1.18E-11 1.49E-11 2.69E-10 3.36E-09 6.30E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57015 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 2.54E-12 3.81E-12 2.55E-12 5.23E-12 3.88E-12 3.89E-12 2.17E-12 5.25E-12 5.10E-12 3.95E-11 2.49E-11 4.43E-12 1.14E-11 7.03E-10 2.48E-06 4.82E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57022 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 2.75E-12 1.52E-12 3.97E-12 1.29E-12 3.16E-12 2.62E-12 2.65E-12 1.39E-12 7.09E-12 1.40E-11 4.96E-12 3.20E-12 4.80E-12 6.29E-11 4.64E-11 5.36E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57029 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 4.18E-12 2.53E-12 1.53E-12 9.96E-13 2.16E-12 9.82E-12 2.71E-12 1.87E-12 4.54E-12 1.87E-11 1.39E-11 1.18E-11 8.86E-12 5.53E-11 1.16E-10 7.06E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57036 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 5.24E-12 6.02E-12 1.09E-12 8.60E-13 3.18E-12 4.35E-12 2.50E-12 5.33E-12 1.69E-12 1.20E-11 5.70E-11 1.70E-11 1.08E-11 8.68E-12 1.31E-11 1.08E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57043 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 2.43E-12 5.20E-12 1.26E-12 1.13E-11 2.00E-12 7.53E-12 3.26E-12 6.52E-12 8.23E-13 6.34E-11 1.38E-11 1.64E-11 3.48E-12 3.36E-10 2.40E-10 5.51E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57050 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 2.40E-12 2.84E-12 5.32E-12 2.94E-12 2.83E-12 2.36E-12 1.83E-12 6.38E-12 5.95E-12 4.36E-12 1.59E-11 1.56E-11 8.15E-12 2.64E-10 6.43E-09 2.91E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57057 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 2.94E-12 3.83E-12 3.23E-12 1.57E-12 6.49E-12 7.86E-12 2.50E-12 8.45E-12 3.56E-12 1.61E-11 3.00E-11 1.16E-11 1.08E-11 2.28E-11 2.41E-10 4.03E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57064 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 4.83E-12 5.24E-12 2.91E-12 4.05E-12 2.60E-12 8.29E-12 1.69E-12 1.04E-11 5.76E-12 2.04E-11 1.35E-11 1.68E-11 2.02E-11 1.03E-10 1.94E-09 1.07E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57071 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 1.69E-12 3.14E-12 3.89E-12 4.04E-12 1.07E-12 1.87E-12 1.70E-12 8.62E-12 5.76E-12 1.14E-11 3.32E-11 1.23E-11 3.09E-11 6.74E-10 1.84E-11 8.29E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57078 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 9.61E-13 1.10E-12 7.90E-12 1.58E-12 2.23E-12 6.51E-12 6.24E-13 8.11E-12 8.42E-12 1.48E-12 4.56E-12 2.23E-11 3.83E-11 4.34E-11 2.17E-11 2.40E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57085 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 2.68E-12 2.38E-12 3.40E-12 4.61E-12 3.47E-12 4.72E-12 2.68E-12 9.73E-12 5.73E-12 1.53E-11 1.40E-11 1.38E-11 2.01E-11 2.58E-10 3.24E-09 6.32E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57092 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 2.37E-12 4.86E-12 2.03E-12 8.93E-13 1.28E-12 5.19E-12 1.22E-12 8.48E-12 1.03E-11 1.12E-11 1.16E-11 2.91E-11 6.52E-11 5.63E-11 1.28E-09 8.95E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57099 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 9.33E-13 3.97E-12 3.27E-12 1.67E-12 4.99E-12 2.28E-12 2.05E-12 5.48E-13 4.94E-12 2.08E-11 9.28E-12 1.32E-12 1.44E-11 1.22E-11 9.52E-08 4.76E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57106 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 2.57E-12 6.00E-12 1.28E-12 1.08E-11 7.76E-13 7.27E-12 3.26E-12 6.76E-12 1.09E-12 6.11E-11 1.34E-11 1.44E-11 4.65E-12 3.24E-10 2.21E-10 5.53E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57113 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 2.08E-12 1.31E-12 4.78E-12 1.03E-12 8.21E-13 8.63E-13 2.72E-12 2.06E-12 1.82E-12 2.81E-11 6.60E-12 2.88E-12 4.93E-11 1.38E-09 6.45E-09 8.30E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57120 ETOT 8 5.0515321168055 -1.635E-08 4.823E-03 2.493E-06 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.09 -0.875E-01 -0.638E-02 0.179E-02 0.775E-04 ITER STEP NUMBER 9 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 2.41E-13 5.69E-13 2.13E-13 5.97E-13 8.09E-13 3.52E-13 1.61E-13 2.04E-13 6.70E-14 9.14E-14 4.37E-13 4.00E-13 4.06E-13 3.75E-12 3.46E-13 4.16E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57127 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 2.99E-13 6.62E-13 5.33E-13 5.82E-13 6.35E-13 4.07E-13 3.26E-13 1.85E-13 1.65E-13 1.11E-12 1.06E-13 1.22E-13 3.71E-13 2.41E-12 1.92E-12 1.59E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57134 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.50E-13 7.56E-13 5.69E-13 1.54E-12 3.62E-13 4.61E-13 2.34E-13 1.84E-13 1.68E-13 1.37E-12 1.32E-13 8.55E-14 1.09E-12 2.47E-11 9.06E-10 5.90E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57141 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 1.48E-13 5.17E-13 5.58E-13 8.11E-13 4.56E-13 4.61E-13 3.48E-13 1.92E-13 7.84E-14 9.81E-14 8.21E-14 2.31E-13 2.11E-13 1.46E-12 4.55E-12 1.04E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57148 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 4.43E-13 6.64E-13 3.56E-13 6.28E-13 4.63E-13 5.04E-13 3.55E-13 2.26E-13 3.07E-13 5.69E-13 1.15E-13 2.12E-13 1.13E-13 4.43E-13 1.74E-12 1.76E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57155 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 4.43E-13 5.05E-13 7.10E-13 4.55E-13 8.13E-13 4.86E-13 2.34E-13 3.04E-13 1.60E-13 1.04E-12 1.31E-13 3.51E-13 3.04E-13 6.49E-12 2.11E-10 2.52E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57162 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 1.71E-13 7.87E-13 6.66E-13 6.73E-13 4.97E-13 4.74E-13 2.71E-13 3.00E-13 2.60E-13 1.70E-13 4.70E-13 1.25E-13 1.75E-13 7.42E-13 8.64E-12 3.83E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57169 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 1.46E-13 5.87E-13 7.10E-13 1.19E-12 2.69E-13 3.90E-14 2.40E-13 1.66E-13 8.06E-14 7.38E-13 9.87E-14 2.07E-13 2.42E-13 9.33E-12 3.02E-09 3.23E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57176 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 3.97E-13 5.71E-13 6.38E-13 4.25E-13 8.17E-13 4.33E-13 3.56E-13 3.85E-13 1.40E-13 1.15E-12 1.28E-13 4.78E-13 2.84E-13 4.42E-12 1.84E-10 1.61E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57183 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 4.48E-13 5.89E-13 6.45E-13 1.45E-12 4.85E-13 8.08E-14 8.24E-14 1.29E-13 3.16E-13 4.04E-13 1.27E-13 2.87E-13 1.64E-13 1.48E-11 6.44E-07 3.75E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57190 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 1.97E-13 6.50E-13 7.82E-13 2.36E-13 7.08E-13 3.06E-13 3.84E-13 1.53E-13 8.16E-14 3.16E-13 1.00E-13 8.14E-14 2.00E-13 3.51E-13 2.43E-12 1.35E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57197 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 3.03E-13 3.77E-13 3.09E-13 4.84E-13 8.20E-13 5.37E-13 2.91E-13 1.88E-13 2.79E-13 9.82E-13 5.57E-13 1.50E-13 2.30E-13 1.28E-12 2.96E-12 1.14E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57204 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 3.30E-13 6.56E-13 5.26E-13 2.51E-13 5.49E-13 3.92E-13 3.16E-13 1.70E-13 1.78E-13 1.21E-13 4.64E-13 1.21E-13 1.35E-13 9.86E-13 2.62E-12 2.44E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57211 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 2.17E-13 1.05E-12 5.49E-13 9.77E-13 4.10E-13 5.99E-14 2.48E-13 3.00E-13 1.50E-13 1.16E-12 1.19E-13 4.62E-13 1.52E-13 4.16E-12 7.65E-12 1.41E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57218 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 1.58E-13 7.57E-13 6.54E-13 6.47E-13 5.45E-13 3.50E-13 3.14E-13 1.90E-13 7.51E-14 2.96E-13 2.10E-13 4.34E-13 6.11E-13 5.53E-12 6.51E-10 5.12E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57225 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 2.53E-13 4.75E-13 3.92E-13 6.41E-13 4.77E-13 4.79E-13 3.45E-13 1.84E-13 2.88E-13 1.86E-13 4.47E-13 1.57E-13 2.50E-13 6.16E-13 1.06E-11 3.82E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57232 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 3.87E-13 5.42E-13 4.51E-13 5.78E-13 7.93E-13 4.79E-13 2.10E-13 2.26E-13 3.39E-13 1.94E-13 1.99E-13 9.02E-13 3.12E-13 5.34E-12 2.19E-10 2.52E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57239 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 2.10E-13 5.48E-13 8.45E-13 1.03E-12 4.35E-13 4.76E-14 1.49E-13 3.53E-13 2.52E-13 1.13E-13 3.57E-13 1.74E-13 5.63E-13 6.00E-11 1.84E-12 1.80E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57246 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 1.66E-13 6.22E-13 1.00E-12 2.48E-13 4.29E-13 4.41E-14 2.40E-13 2.41E-13 7.62E-14 2.34E-13 1.42E-13 2.52E-13 1.58E-13 1.62E-12 1.76E-12 1.46E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57253 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 4.17E-13 4.86E-13 6.51E-13 6.32E-13 5.57E-13 4.35E-13 2.35E-13 2.63E-13 3.92E-13 1.01E-12 2.03E-13 8.12E-13 3.22E-13 5.39E-12 2.18E-10 1.61E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57260 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 3.89E-13 8.48E-13 3.13E-13 2.78E-13 6.23E-13 6.90E-14 1.08E-13 2.09E-13 1.98E-13 3.81E-13 1.57E-13 2.57E-13 6.62E-13 1.19E-12 1.05E-10 1.11E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57267 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 1.73E-13 1.81E-12 2.74E-13 5.57E-13 9.63E-13 2.33E-13 1.81E-13 6.12E-14 4.59E-14 1.08E-12 3.63E-13 7.07E-14 4.78E-13 7.68E-12 8.92E-08 1.03E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57274 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 2.22E-13 7.05E-13 3.48E-13 8.85E-13 4.93E-13 4.53E-13 2.82E-13 3.04E-13 8.38E-14 2.64E-13 1.24E-13 3.38E-13 1.30E-13 5.75E-12 9.07E-12 1.41E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57281 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 4.03E-13 4.57E-13 3.08E-13 1.19E-12 4.38E-13 1.37E-13 2.10E-13 1.77E-13 2.81E-13 4.14E-13 4.37E-13 3.34E-13 1.06E-12 1.55E-11 8.64E-10 4.51E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57288 ETOT 9 5.0515321159478 -8.577E-10 3.752E-03 2.084E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.875 0.185 -0.707E-01 0.120E-01 -0.643E-03 ITER STEP NUMBER 10 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.18E-14 1.39E-13 3.46E-14 1.44E-13 7.90E-14 8.61E-14 1.30E-14 1.52E-14 1.28E-14 1.90E-14 3.45E-15 2.44E-14 8.99E-15 1.03E-13 7.48E-14 3.83E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57295 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.07E-14 8.66E-14 7.72E-14 1.27E-13 1.34E-13 3.92E-14 2.17E-14 1.38E-14 1.34E-14 1.63E-14 5.39E-15 6.56E-15 8.44E-15 6.01E-14 5.06E-14 3.58E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57302 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 3.30E-14 1.30E-13 4.78E-14 3.04E-13 8.96E-14 1.42E-14 1.80E-14 1.11E-14 1.03E-14 2.76E-14 2.52E-14 2.18E-14 2.15E-14 5.16E-13 1.49E-10 1.72E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57309 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 3.07E-14 1.11E-13 8.41E-14 1.53E-13 9.69E-14 3.97E-14 3.40E-14 1.85E-14 1.89E-14 1.08E-14 8.52E-15 1.03E-14 1.87E-14 4.97E-14 8.48E-14 3.77E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57316 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 7.99E-14 1.03E-13 6.77E-14 1.46E-13 8.05E-14 3.78E-14 3.79E-14 1.39E-14 1.60E-14 3.99E-14 1.20E-14 4.37E-15 1.28E-14 2.30E-14 6.61E-14 2.57E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57323 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 7.16E-14 8.27E-14 9.55E-14 8.25E-14 1.81E-13 3.63E-14 1.98E-14 1.60E-14 1.46E-14 1.28E-14 1.21E-14 1.44E-14 1.52E-14 1.47E-13 7.92E-12 5.98E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57330 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 3.77E-14 9.58E-14 7.25E-14 1.50E-13 7.87E-14 4.07E-14 2.97E-14 1.22E-14 1.50E-14 1.31E-14 1.40E-14 1.34E-14 1.38E-14 1.75E-14 5.37E-13 6.65E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57337 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 2.80E-14 9.01E-14 1.12E-13 2.59E-13 7.55E-14 7.08E-15 3.04E-14 1.85E-14 1.87E-14 6.93E-14 5.01E-15 1.31E-14 4.27E-15 3.40E-13 1.79E-10 2.73E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57344 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 7.07E-14 9.00E-14 1.21E-13 8.52E-14 1.26E-13 3.32E-14 2.66E-14 1.41E-14 1.86E-14 1.28E-14 1.10E-14 6.30E-15 1.82E-14 2.17E-13 1.40E-11 3.21E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57351 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 8.23E-14 8.08E-14 1.34E-13 2.46E-13 1.59E-13 2.05E-14 2.54E-14 1.52E-14 1.04E-14 3.71E-14 1.74E-14 1.99E-14 1.13E-13 1.27E-12 1.56E-07 4.42E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57358 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 1.07E-14 1.50E-13 1.28E-13 2.63E-14 1.48E-13 3.24E-14 3.35E-14 1.28E-14 3.52E-15 1.99E-14 1.41E-14 3.63E-15 1.18E-14 2.43E-14 1.02E-13 4.54E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57365 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 3.02E-14 1.14E-13 1.07E-13 7.21E-14 1.86E-13 3.16E-14 3.37E-14 1.69E-14 1.47E-14 1.43E-14 4.17E-15 1.25E-14 2.02E-14 2.02E-14 3.40E-14 5.70E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57372 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 4.12E-14 1.17E-13 1.29E-13 3.03E-14 9.32E-14 2.55E-14 2.41E-14 1.55E-14 1.45E-14 1.71E-14 6.91E-15 3.70E-15 6.48E-15 1.07E-14 2.43E-13 1.85E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57379 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 2.27E-14 1.55E-13 7.96E-14 1.42E-13 1.11E-13 3.33E-14 2.27E-14 1.43E-14 6.49E-15 1.86E-14 1.02E-14 1.24E-14 4.23E-15 3.56E-13 4.45E-13 3.46E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57386 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 1.69E-14 1.69E-13 8.75E-14 1.34E-13 6.42E-14 3.30E-14 3.80E-14 1.48E-14 4.06E-15 2.64E-14 1.91E-14 1.51E-14 2.11E-14 1.39E-13 2.63E-11 1.20E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57393 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 3.07E-14 1.15E-13 9.30E-14 1.52E-13 6.27E-14 3.66E-14 3.39E-14 1.82E-14 5.43E-15 1.31E-14 1.59E-14 1.07E-14 9.60E-15 5.19E-14 2.33E-13 6.62E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57400 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 7.37E-14 7.70E-14 1.24E-13 6.92E-14 1.57E-13 3.13E-14 3.40E-14 2.50E-14 1.71E-14 2.95E-14 1.05E-14 1.83E-14 1.60E-14 1.46E-13 5.89E-12 5.97E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57407 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 3.32E-14 7.12E-14 1.77E-13 1.71E-13 7.97E-14 1.93E-14 2.69E-14 1.54E-14 1.65E-14 1.12E-14 4.67E-15 1.59E-14 1.11E-14 1.41E-12 1.76E-13 9.60E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57414 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 3.65E-14 1.30E-13 1.24E-13 2.97E-14 9.53E-14 2.33E-14 2.97E-14 1.62E-14 4.04E-15 2.92E-14 1.25E-14 8.80E-15 6.24E-15 7.05E-14 7.03E-14 1.23E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57421 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 6.96E-14 8.75E-14 1.19E-13 7.16E-14 1.53E-13 3.44E-14 4.13E-14 1.47E-14 1.45E-14 9.45E-15 7.33E-15 2.50E-14 1.63E-14 1.80E-13 1.08E-11 3.18E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57428 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 7.66E-14 1.28E-13 3.08E-14 2.87E-14 1.55E-13 2.87E-14 1.48E-14 1.49E-14 1.13E-14 2.81E-14 1.59E-14 4.71E-15 1.90E-14 1.75E-13 2.47E-12 1.04E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57435 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 1.38E-14 4.75E-13 2.27E-14 1.17E-13 1.21E-13 1.42E-14 2.88E-14 3.67E-15 1.12E-14 7.97E-14 2.20E-14 3.56E-15 2.17E-14 4.40E-13 8.40E-10 2.52E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57442 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 2.16E-14 1.73E-13 1.15E-13 1.38E-13 5.75E-14 3.28E-14 2.68E-14 2.14E-14 1.22E-14 5.61E-14 7.32E-15 1.57E-14 7.01E-15 1.93E-13 2.89E-13 3.50E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57449 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 2.60E-14 1.39E-13 8.80E-14 3.31E-13 4.35E-14 9.61E-15 2.67E-14 2.15E-14 1.52E-14 1.55E-14 1.34E-14 6.46E-15 2.37E-14 1.16E-12 9.36E-11 1.08E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57456 ETOT 10 5.0515321157784 -1.694E-10 4.422E-03 1.686E-08 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.877 0.176 -0.520E-01 -0.305E-02 0.149E-02 ITER STEP NUMBER 11 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 5.53E-16 7.48E-15 2.09E-15 6.49E-15 5.96E-15 2.74E-15 7.61E-16 7.28E-16 7.59E-16 1.15E-15 1.52E-15 2.85E-16 1.98E-16 5.78E-15 4.85E-15 8.08E-15 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57463 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 2.35E-15 5.80E-15 5.44E-15 6.11E-15 6.69E-15 2.19E-15 1.90E-15 1.15E-15 1.07E-15 7.57E-16 3.76E-16 4.58E-16 1.15E-15 2.25E-15 1.42E-15 3.10E-15 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57470 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 2.03E-15 6.63E-15 4.95E-15 1.41E-14 3.88E-15 6.44E-16 1.52E-15 2.25E-16 1.02E-15 9.04E-16 7.39E-16 1.63E-15 8.64E-16 6.75E-14 1.40E-11 8.50E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57477 Non-SCF iterations; k pt # 4 k= 0.00000 0.25000 0.00000 band residuals: 1.92E-15 5.38E-15 5.37E-15 8.80E-15 4.77E-15 2.30E-15 1.83E-15 1.10E-15 1.37E-15 6.78E-16 4.53E-16 4.40E-16 1.03E-15 1.30E-15 7.36E-15 1.98E-15 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57484 Non-SCF iterations; k pt # 5 k= 0.25000 0.25000 0.00000 band residuals: 4.70E-15 6.38E-15 2.39E-15 7.67E-15 4.04E-15 2.19E-15 2.06E-15 1.01E-15 1.01E-15 1.79E-15 7.84E-16 4.37E-16 2.73E-16 9.31E-16 3.42E-15 1.93E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57491 Non-SCF iterations; k pt # 6 k= 0.50000 0.25000 0.00000 band residuals: 4.64E-15 4.64E-15 6.38E-15 4.19E-15 8.09E-15 1.80E-15 1.48E-15 1.42E-15 2.54E-16 1.84E-15 6.11E-16 6.03E-16 9.15E-16 1.06E-14 7.54E-13 1.43E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57498 Non-SCF iterations; k pt # 7 k= -0.25000 0.25000 0.00000 band residuals: 2.14E-15 6.04E-15 4.58E-15 7.89E-15 3.94E-15 2.04E-15 1.87E-15 1.22E-15 3.29E-16 7.87E-16 8.19E-16 5.68E-16 5.39E-16 3.38E-15 1.42E-14 6.47E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57505 Non-SCF iterations; k pt # 8 k= 0.00000 0.50000 0.00000 band residuals: 1.83E-15 4.65E-15 7.40E-15 1.40E-14 2.95E-15 5.37E-16 1.34E-15 7.81E-16 1.19E-15 3.65E-15 3.26E-16 6.09E-16 3.65E-16 1.59E-14 3.76E-11 5.19E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57512 Non-SCF iterations; k pt # 9 k= 0.25000 0.50000 0.00000 band residuals: 4.29E-15 4.10E-15 6.23E-15 4.54E-15 8.14E-15 1.98E-15 1.80E-15 1.05E-15 1.06E-15 2.65E-15 4.10E-16 1.07E-15 9.04E-16 9.31E-15 6.70E-13 7.85E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57519 Non-SCF iterations; k pt # 10 k= 0.50000 0.50000 0.00000 band residuals: 4.81E-15 4.14E-15 7.95E-15 1.64E-14 5.30E-15 1.08E-15 9.81E-16 7.98E-16 1.47E-15 3.65E-15 1.34E-15 2.63E-15 2.92E-15 5.68E-14 4.04E-08 3.66E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57526 Non-SCF iterations; k pt # 11 k= 0.00000 0.25000 0.25000 band residuals: 3.63E-15 7.11E-15 7.65E-15 1.82E-15 7.61E-15 1.86E-15 1.68E-15 8.90E-16 2.43E-16 9.05E-16 9.53E-16 2.05E-16 4.07E-16 1.24E-15 4.96E-15 2.73E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57533 Non-SCF iterations; k pt # 12 k= 0.25000 0.25000 0.25000 band residuals: 2.05E-15 4.96E-15 4.08E-15 4.89E-15 7.98E-15 2.51E-15 1.27E-15 1.15E-15 9.38E-16 8.93E-16 1.46E-15 4.47E-16 5.49E-16 1.48E-15 4.30E-15 2.65E-15 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57540 Non-SCF iterations; k pt # 13 k= 0.50000 0.25000 0.25000 band residuals: 3.41E-15 6.63E-15 6.90E-15 1.86E-15 5.19E-15 1.68E-15 1.15E-15 7.48E-16 1.27E-15 8.33E-16 3.44E-16 9.93E-16 6.71E-16 2.10E-15 1.31E-14 4.08E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57547 Non-SCF iterations; k pt # 14 k= -0.25000 0.25000 0.25000 band residuals: 1.16E-15 9.32E-15 5.81E-15 8.60E-15 3.31E-15 1.63E-15 1.61E-15 1.29E-15 7.92E-16 2.89E-15 5.15E-16 8.33E-16 1.93E-16 6.90E-15 5.65E-15 7.53E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57554 Non-SCF iterations; k pt # 15 k= 0.00000 0.50000 0.25000 band residuals: 9.36E-16 9.03E-15 5.65E-15 7.42E-15 4.62E-15 1.93E-15 1.54E-15 9.31E-16 2.95E-16 1.98E-15 9.74E-16 8.59E-16 9.42E-16 1.14E-14 3.14E-12 1.74E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57561 Non-SCF iterations; k pt # 16 k= 0.25000 0.50000 0.25000 band residuals: 2.58E-15 5.60E-15 4.31E-15 7.92E-15 4.71E-15 2.37E-15 1.33E-15 9.25E-16 9.06E-16 7.86E-16 4.76E-16 5.78E-16 8.73E-16 6.38E-16 2.40E-14 6.45E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57568 Non-SCF iterations; k pt # 17 k= 0.50000 0.50000 0.25000 band residuals: 4.67E-15 4.80E-15 5.54E-15 4.46E-15 8.70E-15 2.19E-15 9.32E-16 1.15E-15 1.45E-15 2.58E-15 5.83E-16 9.60E-16 7.35E-16 8.43E-15 8.62E-13 1.43E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57575 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.25000 band residuals: 2.30E-15 4.32E-15 9.46E-15 9.91E-15 3.83E-15 1.26E-15 1.27E-15 7.64E-16 9.94E-16 6.90E-16 1.19E-15 1.03E-15 3.61E-15 1.54E-13 2.00E-14 1.97E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57582 Non-SCF iterations; k pt # 19 k= 0.00000 -0.25000 0.25000 band residuals: 2.21E-15 6.53E-15 7.87E-15 1.82E-15 5.29E-15 1.59E-15 1.74E-15 1.40E-15 2.72E-16 1.86E-15 6.01E-16 3.41E-16 3.55E-16 3.17E-15 3.55E-15 1.81E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57589 Non-SCF iterations; k pt # 20 k= 0.25000 -0.25000 0.25000 band residuals: 4.40E-15 4.58E-15 6.07E-15 4.87E-15 7.85E-15 1.92E-15 1.59E-15 9.12E-16 1.37E-15 3.47E-15 6.00E-16 3.34E-16 7.11E-16 1.20E-14 1.12E-12 7.87E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57596 Non-SCF iterations; k pt # 21 k= 0.50000 -0.25000 0.25000 band residuals: 5.17E-15 7.35E-15 1.71E-15 4.58E-15 8.74E-15 1.78E-15 7.35E-16 8.11E-16 8.17E-16 1.39E-15 8.53E-16 3.04E-16 8.54E-16 1.17E-14 3.28E-13 1.15E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57603 Non-SCF iterations; k pt # 22 k= 0.00000 0.50000 0.50000 band residuals: 3.29E-15 2.62E-14 2.32E-15 6.51E-15 8.73E-15 7.42E-16 1.21E-15 2.55E-16 2.57E-16 4.02E-15 1.02E-15 2.66E-16 1.31E-15 3.97E-14 7.94E-10 5.41E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57610 Non-SCF iterations; k pt # 23 k= 0.25000 0.50000 0.50000 band residuals: 1.28E-15 8.97E-15 4.31E-15 9.22E-15 5.57E-15 2.19E-15 9.62E-16 9.60E-16 5.99E-16 1.58E-15 7.89E-16 6.32E-16 2.26E-16 1.71E-14 2.12E-14 7.52E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57617 Non-SCF iterations; k pt # 24 k= 0.50000 0.50000 0.50000 band residuals: 1.96E-15 6.58E-15 3.36E-15 1.48E-14 4.17E-15 1.12E-15 1.16E-15 8.78E-16 1.05E-15 1.19E-15 2.11E-16 1.22E-15 1.85E-15 9.16E-15 1.23E-11 6.09E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57624 ETOT 11 5.0515321157617 -1.671E-11 3.659E-03 2.425E-10 At SCF step 11 vres2 = 2.42E-10 < tolvrs= 1.00E-08 =>converged. -open ddk wf file :GaPo_DS13_1WF7 -open ddk wf file :GaPo_DS13_1WF8 -open ddk wf file :GaPo_DS13_1WF9 ioarr: writing density data ioarr: file name is GaPo_DS14_DEN4 ioarr: data written to disk file GaPo_DS14_DEN4 ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file GaPo_DS14_1WF4 Thirteen components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 1.17022104E+02 eigvalue= 4.45046507E+00 local= -9.52492864E+01 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs loc psp = -6.36464123E+01 Hartree= 4.08049595E+01 xc= -1.87258127E+01 note that "loc psp" includes a xc core correction that could be resolved 7,8,9: eventually, occupation + non-local contributions edocc= 2.64614446E+01 enl0= 6.37009449E+01 enl1= -2.13283227E+02 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.38464820E+02 10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald fr.local= -1.51293050E+01 fr.nonlo= 1.06536305E+02 Ewald= 5.21093518E+01 prtene3 : non-relax= 1.435164E+02 13,14 Frozen wf xc core corrections (1) and (2) frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00 Resulting in : 2DEtotal= 0.5051532116E+01 Ha. Also 2DEtotal= 0.137459179483E+03 eV (2DErelax= -1.3846482017E+02 Ha. 2DEnonrelax= 1.4351635229E+02 Ha) ( non-var. 2DEtotal : 5.0515324953E+00 Ha) -------------------------------------------------------------------------------- Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000 Perturbation : homogeneous electric field along direction 1 loper3 2 nkpt 64 insy3 : only one element in the set of symmetries for this perturbation : 1 0 0 0 1 0 0 0 1 symatm: atom number 1 is reached starting at atom 1 symatm: atom number 2 is reached starting at atom 2 symkpt : not enough symmetry to change the number of k points. getmpw: optimal value of mpw= 1243 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 1024 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 nband: | nband: 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 | 16 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 istwfk: | istwfk: 1 1 1 1 1 1 1 1 1 1 1 1 | 2 1 3 1 1 1 1 1 6 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 4 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 8 1 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 hdr_check: WARNING - For k point number 1 input istwfk= 1 not equal disk file istwfk= 2 hdr_check: WARNING - For k point number 3 input istwfk= 1 not equal disk file istwfk= 3 hdr_check: WARNING - For k point number 9 input istwfk= 1 not equal disk file istwfk= 6 hdr_check: WARNING - For k point number 11 input istwfk= 1 not equal disk file istwfk= 7 hdr_check: WARNING - For k point number 33 input istwfk= 1 not equal disk file istwfk= 4 hdr_check: WARNING - For k point number 35 input istwfk= 1 not equal disk file istwfk= 5 hdr_check: WARNING - For k point number 41 input istwfk= 1 not equal disk file istwfk= 8 hdr_check: WARNING - For k point number 43 input istwfk= 1 not equal disk file istwfk= 9 kpt: | kpt: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000 | -0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000 0.0000000 wtk: | wtk: 0.016 0.016 0.016 0.016 0.016 | 0.016 0.016 0.016 0.016 0.016 occ: | occ: 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 4 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 12 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 13 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 13 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 14 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 14 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 15 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 15 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 16 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 16 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 17 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 17 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 18 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 18 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 19 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 19 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 20 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 20 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 32 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 33 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 33 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 34 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 34 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 35 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 35 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 36 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 36 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 37 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 37 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 38 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 38 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 39 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 39 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 40 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 40 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 44 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 45 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 45 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 46 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 46 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 47 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 47 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 48 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 48 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 49 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 49 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 50 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 50 initwf : 16 bands have been initialized from disk initwf : the number of similar message is sufficient... stop printing them - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 4 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 5 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 6 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 7 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 8 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 9 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 10 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 11 1234 - newkpt: read input wf with ikpt,npw= 12 1217, make ikpt,npw= 12 1217 - newkpt: read input wf with ikpt,npw= 13 1227, make ikpt,npw= 13 1227 - newkpt: read input wf with ikpt,npw= 14 1211, make ikpt,npw= 14 1211 - newkpt: read input wf with ikpt,npw= 15 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 16 1243, make ikpt,npw= 16 1243 - newkpt: read input wf with ikpt,npw= 17 1227, make ikpt,npw= 17 1227 - newkpt: read input wf with ikpt,npw= 18 1243, make ikpt,npw= 18 1243 - newkpt: read input wf with ikpt,npw= 19 1217, make ikpt,npw= 19 1217 - newkpt: read input wf with ikpt,npw= 20 1211, make ikpt,npw= 20 1211 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 21 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 22 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 23 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 24 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 25 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 26 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 27 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 28 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 29 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 30 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 31 1216 - newkpt: read input wf with ikpt,npw= 32 1217, make ikpt,npw= 32 1217 - newkpt: read input wf with ikpt,npw= 33 597, make ikpt,npw= 33 1194 - newkpt: read input wf with ikpt,npw= 34 1217, make ikpt,npw= 34 1217 - newkpt: read input wf with ikpt,npw= 35 617, make ikpt,npw= 35 1234 - newkpt: read input wf with ikpt,npw= 36 1217, make ikpt,npw= 36 1217 - newkpt: read input wf with ikpt,npw= 37 1217, make ikpt,npw= 37 1217 - newkpt: read input wf with ikpt,npw= 38 1211, make ikpt,npw= 38 1211 - newkpt: read input wf with ikpt,npw= 39 1217, make ikpt,npw= 39 1217 - newkpt: read input wf with ikpt,npw= 40 1216, make ikpt,npw= 40 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 41 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 42 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 43 1194 - newkpt: read input wf with ikpt,npw= 44 1217, make ikpt,npw= 44 1217 - newkpt: read input wf with ikpt,npw= 45 1217, make ikpt,npw= 45 1217 - newkpt: read input wf with ikpt,npw= 46 1216, make ikpt,npw= 46 1216 - newkpt: read input wf with ikpt,npw= 47 1217, make ikpt,npw= 47 1217 - newkpt: read input wf with ikpt,npw= 48 1211, make ikpt,npw= 48 1211 - newkpt: read input wf with ikpt,npw= 49 1227, make ikpt,npw= 49 1227 - newkpt: read input wf with ikpt,npw= 50 1211, make ikpt,npw= 50 1211 - newkpt : prtvol=0 or 1, do not print more k-points. getmpw: optimal value of mpw= 1243 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090918 bantot 1024 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 nband: | nband: 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 | 16 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 istwfk: | istwfk: 1 1 1 1 1 1 1 1 1 1 1 1 | 2 1 3 1 1 1 1 1 6 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 4 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 8 1 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 hdr_check: WARNING - For k point number 1 input istwfk= 1 not equal disk file istwfk= 2 hdr_check: WARNING - For k point number 3 input istwfk= 1 not equal disk file istwfk= 3 hdr_check: WARNING - For k point number 9 input istwfk= 1 not equal disk file istwfk= 6 hdr_check: WARNING - For k point number 11 input istwfk= 1 not equal disk file istwfk= 7 hdr_check: WARNING - For k point number 33 input istwfk= 1 not equal disk file istwfk= 4 hdr_check: WARNING - For k point number 35 input istwfk= 1 not equal disk file istwfk= 5 hdr_check: WARNING - For k point number 41 input istwfk= 1 not equal disk file istwfk= 8 hdr_check: WARNING - For k point number 43 input istwfk= 1 not equal disk file istwfk= 9 kpt: | kpt: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000 | -0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000 0.0000000 wtk: | wtk: 0.016 0.016 0.016 0.016 0.016 | 0.016 0.016 0.016 0.016 0.016 occ: | occ: 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 4 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 12 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 13 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 13 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 14 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 14 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 15 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 15 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 16 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 16 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 17 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 17 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 18 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 18 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 19 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 19 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 20 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 20 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 32 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 33 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 33 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 34 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 34 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 35 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 35 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 36 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 36 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 37 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 37 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 38 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 38 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 39 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 39 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 40 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 40 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 44 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 45 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 45 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 46 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 46 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 47 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 47 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 48 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 48 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 49 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 49 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 50 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 50 initwf : 16 bands have been initialized from disk initwf : the number of similar message is sufficient... stop printing them - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 4 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 5 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 6 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 7 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 8 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 9 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 10 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 11 1234 - newkpt: read input wf with ikpt,npw= 12 1217, make ikpt,npw= 12 1217 - newkpt: read input wf with ikpt,npw= 13 1227, make ikpt,npw= 13 1227 - newkpt: read input wf with ikpt,npw= 14 1211, make ikpt,npw= 14 1211 - newkpt: read input wf with ikpt,npw= 15 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 16 1243, make ikpt,npw= 16 1243 - newkpt: read input wf with ikpt,npw= 17 1227, make ikpt,npw= 17 1227 - newkpt: read input wf with ikpt,npw= 18 1243, make ikpt,npw= 18 1243 - newkpt: read input wf with ikpt,npw= 19 1217, make ikpt,npw= 19 1217 - newkpt: read input wf with ikpt,npw= 20 1211, make ikpt,npw= 20 1211 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 21 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 22 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 23 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 24 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 25 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 26 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 27 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 28 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 29 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 30 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 31 1216 - newkpt: read input wf with ikpt,npw= 32 1217, make ikpt,npw= 32 1217 - newkpt: read input wf with ikpt,npw= 33 597, make ikpt,npw= 33 1194 - newkpt: read input wf with ikpt,npw= 34 1217, make ikpt,npw= 34 1217 - newkpt: read input wf with ikpt,npw= 35 617, make ikpt,npw= 35 1234 - newkpt: read input wf with ikpt,npw= 36 1217, make ikpt,npw= 36 1217 - newkpt: read input wf with ikpt,npw= 37 1217, make ikpt,npw= 37 1217 - newkpt: read input wf with ikpt,npw= 38 1211, make ikpt,npw= 38 1211 - newkpt: read input wf with ikpt,npw= 39 1217, make ikpt,npw= 39 1217 - newkpt: read input wf with ikpt,npw= 40 1216, make ikpt,npw= 40 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 41 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 42 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 43 1194 - newkpt: read input wf with ikpt,npw= 44 1217, make ikpt,npw= 44 1217 - newkpt: read input wf with ikpt,npw= 45 1217, make ikpt,npw= 45 1217 - newkpt: read input wf with ikpt,npw= 46 1216, make ikpt,npw= 46 1216 - newkpt: read input wf with ikpt,npw= 47 1217, make ikpt,npw= 47 1217 - newkpt: read input wf with ikpt,npw= 48 1211, make ikpt,npw= 48 1211 - newkpt: read input wf with ikpt,npw= 49 1227, make ikpt,npw= 49 1227 - newkpt: read input wf with ikpt,npw= 50 1211, make ikpt,npw= 50 1211 - newkpt : prtvol=0 or 1, do not print more k-points. loper3 : eigenq array isppol= 1, k point number 1 -3.814039E-01 -3.807855E-01 -3.807855E-01 -3.778020E-01 -3.778020E-01 -3.778020E-01 7.523120E-02 7.523120E-02 7.523120E-02 1.078574E-01 2.075788E-01 2.075788E-01 2.075788E-01 3.770504E-01 4.429320E-01 4.429320E-01 isppol= 1, k point number 2 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 3 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 4 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 5 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 6 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 7 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 8 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 9 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 10 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 11 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 12 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 13 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 14 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 15 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 16 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 17 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 18 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 19 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 20 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 21 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 22 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 23 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 24 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 25 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 26 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 27 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 28 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 29 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 30 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 31 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 32 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 33 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 34 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 35 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 36 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 37 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 38 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 39 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 40 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 41 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 42 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 43 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 44 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 45 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 46 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 47 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 48 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 49 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 50 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 respfn : prtvol=0, 1 or 2, stop printing eigenq. Initialisation of the first-order wave-functions : ireadwf= 0 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 1 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 2 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 3 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 4 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 5 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 6 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 7 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 8 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 9 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 10 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 11 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 12 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 13 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 14 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 15 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 16 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 17 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 18 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 19 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 20 wfconv : 16 bands set=0 with npw= 1243, for ikpt= 21 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 22 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 23 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 24 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 25 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 26 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 27 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 28 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 29 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 30 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 31 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 32 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 33 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 34 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 35 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 36 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 37 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 38 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 39 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 40 wfconv : 16 bands set=0 with npw= 1234, for ikpt= 41 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 42 wfconv : 16 bands set=0 with npw= 1194, for ikpt= 43 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 44 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 45 wfconv : 16 bands set=0 with npw= 1216, for ikpt= 46 wfconv : 16 bands set=0 with npw= 1217, for ikpt= 47 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 48 wfconv : 16 bands set=0 with npw= 1227, for ikpt= 49 wfconv : 16 bands set=0 with npw= 1211, for ikpt= 50 -loper3 : read the ddk wavefunctions from file: GaPo_DS13_1WF7 iter 2DEtotal(Ha) deltaE(Ha) residm vres2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 scfcv3, nstep= 24 ITER STEP NUMBER 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 4.90E-04 3.32E-03 3.32E-03 4.36E-03 4.82E-03 1.11E-02 8.62E-05 7.67E-05 9.86E-04 1.15E-03 2.90E-02 2.66E-02 1.10E-01 4.69E-03 7.80E+00 7.80E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57631 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 2.01E-03 2.28E-03 2.28E-03 3.22E-03 3.22E-03 1.79E-03 6.91E-04 2.66E-03 2.66E-03 5.29E-03 2.98E-03 2.98E-03 8.43E-02 3.84E-02 3.84E-02 1.22E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57638 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 2.60E-03 1.18E-03 1.18E-03 5.61E-03 5.61E-03 6.04E-04 6.42E-04 7.89E-04 7.89E-04 1.98E-03 2.53E-02 2.53E-02 7.11E-01 2.34E+01 3.93E+01 3.93E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57645 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 2.01E-03 2.28E-03 2.28E-03 3.22E-03 3.22E-03 1.79E-03 6.91E-04 2.66E-03 2.66E-03 5.29E-03 2.98E-03 2.98E-03 8.43E-02 3.84E-02 3.84E-02 1.22E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57652 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 8.48E-04 4.11E-03 4.91E-03 3.10E-03 8.40E-03 1.10E-03 5.36E-04 9.49E-04 1.36E-03 5.38E-03 3.11E-03 1.09E-02 1.69E-02 2.65E-01 7.40E-01 1.89E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57659 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 2.79E-03 3.22E-03 5.46E-03 4.15E-03 4.74E-03 1.01E-03 8.68E-04 8.81E-04 1.11E-03 3.47E-03 4.11E-03 1.48E-02 5.89E-02 5.53E-02 1.63E+00 4.09E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57666 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.81E-03 5.71E-03 1.84E-03 4.71E-03 5.95E-03 1.38E-03 4.45E-04 1.02E-03 8.26E-04 5.47E-03 6.53E-03 3.57E-02 9.78E-02 3.05E+00 1.73E+01 3.26E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57673 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 2.30E-03 4.17E-03 2.34E-03 4.12E-03 6.14E-03 1.48E-03 8.29E-04 1.37E-03 7.60E-04 6.64E-03 4.73E-02 3.47E-03 3.18E-02 1.62E-02 5.67E+00 7.26E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57680 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 5.73E-04 2.68E-03 3.85E-03 5.82E-03 9.97E-03 2.67E-04 9.47E-04 1.68E-03 1.25E-03 1.69E-03 5.42E-03 2.85E-02 1.14E-01 3.91E+00 4.11E+00 2.95E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57687 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.90E-03 6.41E-03 4.62E-03 4.33E-03 3.82E-03 1.16E-03 2.91E-04 7.08E-04 1.52E-03 3.70E-03 1.92E-02 8.46E-03 2.42E-02 1.62E+00 2.81E-01 1.52E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57694 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 4.13E-03 9.15E-03 3.18E-03 1.83E-03 6.68E-03 1.70E-04 2.54E-04 3.99E-04 8.33E-04 2.25E-03 2.58E-03 1.43E+00 6.18E+00 1.35E+01 9.40E+01 9.52E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57701 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.90E-03 6.41E-03 4.62E-03 4.33E-03 3.82E-03 1.16E-03 2.91E-04 7.08E-04 1.52E-03 3.70E-03 1.92E-02 8.46E-03 2.42E-02 1.62E+00 2.81E-01 1.52E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57708 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 8.48E-04 4.11E-03 4.91E-03 3.10E-03 8.40E-03 1.10E-03 5.36E-04 9.49E-04 1.36E-03 5.38E-03 3.11E-03 1.09E-02 1.69E-02 2.65E-01 7.40E-01 1.89E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57715 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 2.30E-03 4.17E-03 2.34E-03 4.12E-03 6.14E-03 1.48E-03 8.29E-04 1.37E-03 7.60E-04 6.64E-03 4.73E-02 3.47E-03 3.18E-02 1.62E-02 5.67E+00 7.26E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57722 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.81E-03 5.71E-03 1.84E-03 4.71E-03 5.95E-03 1.38E-03 4.45E-04 1.02E-03 8.26E-04 5.47E-03 6.53E-03 3.57E-02 9.78E-02 3.05E+00 1.73E+01 3.26E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57729 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 2.79E-03 3.22E-03 5.46E-03 4.15E-03 4.74E-03 1.01E-03 8.68E-04 8.81E-04 1.11E-03 3.47E-03 4.11E-03 1.48E-02 5.89E-02 5.53E-02 1.63E+00 4.09E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57736 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 8.48E-04 4.71E-03 4.28E-03 2.96E-03 8.52E-03 1.10E-03 5.36E-04 9.21E-04 1.38E-03 5.38E-03 1.02E-02 1.11E-02 1.69E-02 4.13E-01 6.82E-01 1.89E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57743 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 2.79E-03 4.34E-03 4.34E-03 4.15E-03 4.74E-03 1.01E-03 8.68E-04 1.04E-03 1.04E-03 3.47E-03 4.11E-03 3.96E-02 3.96E-02 5.53E-02 1.63E+00 4.09E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57750 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.81E-03 5.71E-03 1.84E-03 4.71E-03 5.95E-03 1.38E-03 4.45E-04 1.02E-03 8.26E-04 5.47E-03 6.53E-03 3.57E-02 9.78E-02 3.05E+00 1.73E+01 3.26E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57757 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 2.30E-03 4.17E-03 2.34E-03 4.12E-03 6.14E-03 1.48E-03 8.29E-04 1.37E-03 7.60E-04 6.64E-03 4.73E-02 3.47E-03 3.18E-02 1.62E-02 5.67E+00 7.26E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57764 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 2.79E-03 3.22E-03 5.46E-03 4.15E-03 4.74E-03 1.01E-03 8.68E-04 8.81E-04 1.11E-03 3.47E-03 4.11E-03 1.48E-02 5.89E-02 5.53E-02 1.63E+00 4.09E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57771 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 8.48E-04 4.91E-03 4.11E-03 3.10E-03 8.40E-03 1.10E-03 5.36E-04 9.49E-04 1.36E-03 5.38E-03 3.11E-03 1.09E-02 1.69E-02 2.65E-01 7.40E-01 1.89E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57778 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 2.30E-03 4.17E-03 2.34E-03 4.12E-03 6.14E-03 1.48E-03 8.29E-04 1.37E-03 7.60E-04 6.64E-03 4.73E-02 3.47E-03 3.18E-02 1.62E-02 5.67E+00 7.26E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57785 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.81E-03 5.71E-03 1.84E-03 4.71E-03 5.95E-03 1.38E-03 4.45E-04 1.02E-03 8.26E-04 5.47E-03 6.53E-03 3.57E-02 9.78E-02 3.05E+00 1.73E+01 3.26E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57792 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.10E-03 4.79E-03 6.51E-03 3.31E-03 5.25E-03 1.20E-03 8.08E-04 9.53E-04 6.60E-04 1.42E-03 9.51E-03 2.56E-02 1.68E-01 1.89E+00 5.62E+00 1.03E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57799 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 1.20E-03 5.99E-03 6.08E-03 5.59E-03 2.14E-03 1.10E-03 4.79E-04 9.76E-04 1.20E-03 5.80E-03 3.69E-02 7.09E-02 2.14E-02 1.56E-01 1.44E+00 6.22E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57806 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.10E-03 4.79E-03 6.51E-03 3.31E-03 5.25E-03 1.20E-03 8.08E-04 9.53E-04 6.60E-04 1.42E-03 9.51E-03 2.56E-02 1.68E-01 1.89E+00 5.62E+00 1.03E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57813 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 2.40E-03 3.58E-03 5.77E-03 5.28E-03 4.27E-03 1.13E-03 1.53E-04 1.39E-03 5.51E-04 5.51E-03 1.74E-02 6.14E-03 2.02E-02 3.65E-01 1.19E+01 1.28E+03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57820 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 1.20E-03 5.99E-03 6.08E-03 5.59E-03 2.14E-03 1.10E-03 4.79E-04 9.76E-04 1.20E-03 5.80E-03 3.69E-02 7.09E-02 2.14E-02 1.56E-01 1.44E+00 6.22E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57827 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.10E-03 4.79E-03 6.51E-03 3.31E-03 5.25E-03 1.20E-03 8.08E-04 9.53E-04 6.60E-04 1.42E-03 9.51E-03 2.56E-02 1.68E-01 1.89E+00 5.62E+00 1.03E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57834 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 2.40E-03 3.58E-03 5.77E-03 5.28E-03 4.27E-03 1.13E-03 1.53E-04 1.39E-03 5.51E-04 5.51E-03 1.74E-02 6.14E-03 2.02E-02 3.65E-01 1.19E+01 1.28E+03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57841 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.10E-03 4.79E-03 6.51E-03 3.31E-03 5.25E-03 1.20E-03 8.08E-04 9.53E-04 6.60E-04 1.42E-03 9.51E-03 2.56E-02 1.68E-01 1.89E+00 5.62E+00 1.03E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57848 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 5.73E-04 2.82E-03 3.72E-03 7.54E-03 8.38E-03 2.67E-04 9.47E-04 1.66E-03 1.29E-03 1.69E-03 1.15E-02 2.20E-02 1.14E-01 3.91E+00 2.26E+00 3.13E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57855 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.90E-03 6.41E-03 4.62E-03 4.33E-03 3.82E-03 1.16E-03 2.91E-04 7.08E-04 1.52E-03 3.70E-03 1.92E-02 8.46E-03 2.42E-02 1.62E+00 2.81E-01 1.52E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57862 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 4.13E-03 9.15E-03 3.18E-03 4.47E-03 4.46E-03 1.70E-04 2.54E-04 7.27E-04 5.67E-04 2.25E-03 2.58E-03 2.38E+00 5.63E+00 1.35E+01 9.40E+01 9.52E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57869 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.90E-03 6.41E-03 4.62E-03 4.33E-03 3.82E-03 1.16E-03 2.91E-04 7.08E-04 1.52E-03 3.70E-03 1.92E-02 8.46E-03 2.42E-02 1.62E+00 2.81E-01 1.52E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57876 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.10E-03 4.79E-03 6.51E-03 3.31E-03 5.25E-03 1.20E-03 8.08E-04 9.53E-04 6.60E-04 1.42E-03 9.51E-03 2.56E-02 1.68E-01 1.89E+00 5.62E+00 1.03E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57883 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 1.20E-03 5.99E-03 6.08E-03 5.59E-03 2.14E-03 1.10E-03 4.79E-04 9.76E-04 1.20E-03 5.80E-03 3.69E-02 7.09E-02 2.14E-02 1.56E-01 1.44E+00 6.22E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57890 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.10E-03 4.79E-03 6.51E-03 3.31E-03 5.25E-03 1.20E-03 8.08E-04 9.53E-04 6.60E-04 1.42E-03 9.51E-03 2.56E-02 1.68E-01 1.89E+00 5.62E+00 1.03E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57897 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 2.40E-03 3.58E-03 5.77E-03 5.28E-03 4.27E-03 1.13E-03 1.53E-04 1.39E-03 5.51E-04 5.51E-03 1.74E-02 6.14E-03 2.02E-02 3.65E-01 1.19E+01 1.28E+03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57904 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.45E-03 9.10E-03 5.91E-03 1.84E-03 6.67E-03 7.02E-04 4.56E-04 5.75E-04 6.33E-04 1.87E-03 1.98E-03 2.28E+00 1.68E+00 3.71E+00 1.26E+02 1.52E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57911 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.90E-03 6.41E-03 4.62E-03 4.33E-03 3.82E-03 1.16E-03 2.91E-04 7.08E-04 1.52E-03 3.70E-03 1.92E-02 8.46E-03 2.42E-02 1.62E+00 2.81E-01 1.52E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57918 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 5.73E-04 2.68E-03 3.85E-03 9.97E-03 5.82E-03 2.67E-04 9.47E-04 1.68E-03 1.25E-03 1.69E-03 2.85E-02 5.42E-03 1.14E-01 3.91E+00 4.11E+00 2.95E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57925 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.90E-03 6.41E-03 4.62E-03 4.33E-03 3.82E-03 1.16E-03 2.91E-04 7.08E-04 1.52E-03 3.70E-03 1.92E-02 8.46E-03 2.42E-02 1.62E+00 2.81E-01 1.52E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57932 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.10E-03 4.79E-03 6.51E-03 3.31E-03 5.25E-03 1.20E-03 8.08E-04 9.53E-04 6.60E-04 1.42E-03 9.51E-03 2.56E-02 1.68E-01 1.89E+00 5.62E+00 1.03E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57939 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 2.40E-03 3.58E-03 5.77E-03 5.28E-03 4.27E-03 1.13E-03 1.53E-04 1.39E-03 5.51E-04 5.51E-03 1.74E-02 6.14E-03 2.02E-02 3.65E-01 1.19E+01 1.28E+03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57946 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.10E-03 4.79E-03 6.51E-03 3.31E-03 5.25E-03 1.20E-03 8.08E-04 9.53E-04 6.60E-04 1.42E-03 9.51E-03 2.56E-02 1.68E-01 1.89E+00 5.62E+00 1.03E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57953 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 1.20E-03 5.99E-03 6.08E-03 5.59E-03 2.14E-03 1.10E-03 4.79E-04 9.76E-04 1.20E-03 5.80E-03 3.69E-02 7.09E-02 2.14E-02 1.56E-01 1.44E+00 6.22E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57960 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 8.48E-04 4.71E-03 4.28E-03 2.96E-03 8.52E-03 1.10E-03 5.36E-04 9.21E-04 1.38E-03 5.38E-03 1.02E-02 1.11E-02 1.69E-02 4.13E-01 6.82E-01 1.89E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57967 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 2.30E-03 4.17E-03 2.34E-03 4.12E-03 6.14E-03 1.48E-03 8.29E-04 1.37E-03 7.60E-04 6.64E-03 4.73E-02 3.47E-03 3.18E-02 1.62E-02 5.67E+00 7.26E+02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 57974 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. -ETOT 1 -1049.7483094141 -1.050E+03 1.282E+03 1.279E+04 Simple mixing update: residual square of the potential : 10663.2622674418 ITER STEP NUMBER 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 2.47E-03 2.25E-03 2.25E-03 2.26E-03 2.48E-03 5.06E-03 4.15E-04 3.81E-04 1.46E-03 1.98E-03 1.12E-03 7.72E-04 2.21E-03 2.74E-03 1.17E-02 1.17E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58079 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 3.23E-03 1.92E-03 1.92E-03 3.54E-03 3.54E-03 4.61E-03 1.41E-03 2.10E-04 2.10E-04 1.85E-03 1.98E-04 1.98E-04 2.78E-03 4.53E-04 4.53E-04 9.85E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58086 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 2.61E-03 1.17E-03 1.17E-03 3.91E-03 3.91E-03 1.04E-03 4.69E-03 1.82E-03 1.82E-03 1.19E-03 9.92E-04 9.92E-04 1.04E-03 3.31E-02 2.39E-02 2.39E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58093 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 3.23E-03 1.92E-03 1.92E-03 3.54E-03 3.54E-03 4.61E-03 1.41E-03 2.10E-04 2.10E-04 1.85E-03 1.98E-04 1.98E-04 2.78E-03 4.53E-04 4.53E-04 9.85E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58100 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.26E-03 3.85E-03 3.85E-03 9.75E-04 6.31E-03 3.35E-03 4.19E-04 4.74E-04 1.55E-03 3.03E-03 1.75E-03 5.38E-04 9.44E-04 5.55E-03 9.80E-03 2.08E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58107 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 2.18E-03 2.12E-03 4.52E-03 2.94E-03 2.64E-03 3.38E-03 5.10E-04 1.54E-03 1.18E-03 3.17E-03 6.94E-04 4.29E-04 1.03E-03 1.90E-03 9.50E-03 1.51E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58114 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.26E-03 3.96E-03 1.20E-03 4.32E-03 4.71E-03 3.45E-03 6.27E-04 4.83E-04 1.61E-03 2.42E-03 7.06E-04 1.36E-03 1.47E-03 8.75E-03 4.05E-02 5.39E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58121 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 2.19E-03 2.15E-03 1.70E-03 2.77E-03 3.18E-03 4.19E-03 6.45E-04 5.50E-04 2.77E-04 4.97E-04 1.04E-03 3.38E-04 1.90E-03 1.92E-03 1.63E-01 8.68E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58128 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 1.69E-03 2.68E-03 5.28E-03 3.07E-03 7.81E-03 5.54E-04 1.45E-03 5.09E-04 1.76E-03 1.52E-03 1.66E-03 7.35E-04 1.86E-03 5.27E-02 4.80E-02 6.72E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58135 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.53E-03 4.78E-03 3.82E-03 4.28E-03 9.45E-04 2.51E-03 1.42E-03 1.19E-03 2.64E-04 2.06E-03 7.13E-04 9.17E-04 8.89E-04 8.18E-03 6.88E-03 2.06E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58142 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.24E-03 4.97E-03 2.35E-03 1.92E-03 9.54E-03 3.19E-03 3.66E-04 9.22E-04 1.18E-03 6.38E-04 2.78E-03 4.02E-03 7.45E-02 2.47E-01 3.39E-01 7.86E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58149 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.53E-03 4.78E-03 3.82E-03 4.28E-03 9.45E-04 2.51E-03 1.42E-03 1.19E-03 2.64E-04 2.06E-03 7.13E-04 9.17E-04 8.89E-04 8.18E-03 6.88E-03 2.06E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58156 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.26E-03 3.85E-03 3.85E-03 9.75E-04 6.31E-03 3.35E-03 4.19E-04 4.74E-04 1.55E-03 3.03E-03 1.75E-03 5.38E-04 9.44E-04 5.55E-03 9.80E-03 2.08E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58163 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 2.19E-03 2.15E-03 1.70E-03 2.77E-03 3.18E-03 4.19E-03 6.45E-04 5.50E-04 2.77E-04 4.97E-04 1.04E-03 3.38E-04 1.90E-03 1.92E-03 1.63E-01 8.68E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58170 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.26E-03 3.96E-03 1.20E-03 4.32E-03 4.71E-03 3.45E-03 6.27E-04 4.83E-04 1.61E-03 2.42E-03 7.06E-04 1.36E-03 1.47E-03 8.75E-03 4.05E-02 5.39E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58177 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 2.18E-03 2.12E-03 4.52E-03 2.94E-03 2.64E-03 3.38E-03 5.10E-04 1.54E-03 1.18E-03 3.17E-03 6.94E-04 4.29E-04 1.03E-03 1.90E-03 9.50E-03 1.51E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58184 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.26E-03 3.86E-03 3.86E-03 8.20E-04 6.42E-03 3.35E-03 4.19E-04 3.87E-04 1.60E-03 3.03E-03 1.82E-03 5.50E-04 9.44E-04 6.65E-03 9.26E-03 2.08E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58191 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 2.18E-03 3.34E-03 3.33E-03 2.94E-03 2.64E-03 3.38E-03 5.10E-04 7.80E-04 7.81E-04 3.17E-03 6.94E-04 7.17E-04 7.17E-04 1.90E-03 9.50E-03 1.51E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58198 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.26E-03 3.96E-03 1.20E-03 4.32E-03 4.71E-03 3.45E-03 6.27E-04 4.83E-04 1.61E-03 2.42E-03 7.06E-04 1.36E-03 1.47E-03 8.75E-03 4.05E-02 5.39E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58205 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 2.19E-03 2.15E-03 1.70E-03 2.77E-03 3.18E-03 4.19E-03 6.45E-04 5.50E-04 2.77E-04 4.97E-04 1.04E-03 3.38E-04 1.90E-03 1.92E-03 1.63E-01 8.68E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58212 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 2.18E-03 2.12E-03 4.52E-03 2.94E-03 2.64E-03 3.38E-03 5.10E-04 1.54E-03 1.18E-03 3.17E-03 6.94E-04 4.29E-04 1.03E-03 1.90E-03 9.50E-03 1.51E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58219 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 1.26E-03 3.85E-03 3.85E-03 9.75E-04 6.31E-03 3.35E-03 4.19E-04 4.74E-04 1.55E-03 3.03E-03 1.75E-03 5.38E-04 9.44E-04 5.55E-03 9.80E-03 2.08E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58226 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 2.19E-03 2.15E-03 1.70E-03 2.77E-03 3.18E-03 4.19E-03 6.45E-04 5.50E-04 2.77E-04 4.97E-04 1.04E-03 3.38E-04 1.90E-03 1.92E-03 1.63E-01 8.68E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58233 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.26E-03 3.96E-03 1.20E-03 4.32E-03 4.71E-03 3.45E-03 6.27E-04 4.83E-04 1.61E-03 2.42E-03 7.06E-04 1.36E-03 1.47E-03 8.75E-03 4.05E-02 5.39E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58240 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 3.09E-03 2.21E-03 4.54E-03 1.96E-03 4.29E-03 3.54E-03 2.46E-03 4.33E-04 1.16E-03 3.11E-03 5.88E-04 7.99E-04 1.25E-03 6.61E-03 3.01E-02 1.66E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58247 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 1.54E-03 4.30E-03 5.60E-03 3.21E-03 1.51E-03 2.58E-03 1.60E-03 6.48E-04 1.39E-03 6.33E-04 6.84E-04 7.61E-04 3.29E-03 4.00E-03 4.66E-03 6.58E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58254 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 3.09E-03 2.20E-03 4.54E-03 1.96E-03 4.29E-03 3.54E-03 2.46E-03 4.33E-04 1.16E-03 3.11E-03 5.88E-04 7.99E-04 1.25E-03 6.61E-03 3.01E-02 1.66E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58261 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 2.46E-03 2.79E-03 3.10E-03 3.83E-03 2.45E-03 3.41E-03 2.75E-03 9.03E-04 6.46E-04 6.78E-04 8.09E-04 4.34E-04 9.56E-04 7.33E-03 3.48E-02 3.39E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58268 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 1.54E-03 4.29E-03 5.60E-03 3.21E-03 1.51E-03 2.58E-03 1.60E-03 6.48E-04 1.39E-03 6.33E-04 6.84E-04 7.61E-04 3.29E-03 4.00E-03 4.66E-03 6.58E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58275 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 3.09E-03 2.20E-03 4.54E-03 1.96E-03 4.29E-03 3.54E-03 2.46E-03 4.33E-04 1.16E-03 3.11E-03 5.88E-04 7.99E-04 1.25E-03 6.61E-03 3.01E-02 1.66E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58282 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 2.46E-03 2.79E-03 3.10E-03 3.83E-03 2.45E-03 3.41E-03 2.75E-03 9.03E-04 6.46E-04 6.78E-04 8.09E-04 4.34E-04 9.56E-04 7.33E-03 3.48E-02 3.39E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58289 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 3.09E-03 2.20E-03 4.54E-03 1.96E-03 4.29E-03 3.54E-03 2.46E-03 4.33E-04 1.16E-03 3.11E-03 5.88E-04 7.99E-04 1.25E-03 6.61E-03 3.01E-02 1.66E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58296 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 1.69E-03 2.99E-03 5.00E-03 5.05E-03 6.01E-03 5.54E-04 1.45E-03 6.27E-04 1.68E-03 1.52E-03 3.88E-04 6.03E-04 1.86E-03 5.27E-02 4.27E-03 7.18E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58303 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.53E-03 4.78E-03 3.82E-03 4.28E-03 9.45E-04 2.51E-03 1.42E-03 1.19E-03 2.64E-04 2.06E-03 7.13E-04 9.17E-04 8.89E-04 8.18E-03 6.88E-03 2.06E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58310 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.24E-03 4.97E-03 2.35E-03 5.91E-03 5.91E-03 3.19E-03 3.66E-04 7.92E-04 6.21E-04 6.38E-04 2.78E-03 4.37E-02 5.44E-02 2.47E-01 3.39E-01 7.86E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58317 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.53E-03 4.78E-03 3.82E-03 4.28E-03 9.45E-04 2.51E-03 1.42E-03 1.19E-03 2.64E-04 2.06E-03 7.13E-04 9.17E-04 8.89E-04 8.18E-03 6.88E-03 2.06E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58324 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 3.09E-03 2.21E-03 4.54E-03 1.96E-03 4.29E-03 3.54E-03 2.46E-03 4.33E-04 1.16E-03 3.11E-03 5.88E-04 7.99E-04 1.25E-03 6.61E-03 3.01E-02 1.66E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58331 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 1.54E-03 4.30E-03 5.60E-03 3.21E-03 1.51E-03 2.58E-03 1.60E-03 6.48E-04 1.39E-03 6.33E-04 6.84E-04 7.61E-04 3.29E-03 4.00E-03 4.66E-03 6.58E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58338 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 3.09E-03 2.20E-03 4.54E-03 1.96E-03 4.29E-03 3.54E-03 2.46E-03 4.33E-04 1.16E-03 3.11E-03 5.88E-04 7.99E-04 1.25E-03 6.61E-03 3.01E-02 1.66E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58345 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 2.46E-03 2.79E-03 3.10E-03 3.83E-03 2.45E-03 3.41E-03 2.75E-03 9.03E-04 6.46E-04 6.78E-04 8.09E-04 4.34E-04 9.56E-04 7.33E-03 3.48E-02 3.39E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58352 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.30E-03 4.94E-03 2.50E-03 1.92E-03 9.54E-03 2.31E-03 2.25E-03 2.21E-04 1.00E-03 5.76E-04 1.09E-03 5.92E-03 3.76E-02 1.24E-01 3.57E-01 3.29E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58359 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.53E-03 4.78E-03 3.82E-03 4.28E-03 9.45E-04 2.51E-03 1.42E-03 1.19E-03 2.64E-04 2.06E-03 7.13E-04 9.17E-04 8.89E-04 8.18E-03 6.88E-03 2.06E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58366 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 1.69E-03 2.68E-03 5.28E-03 7.81E-03 3.07E-03 5.54E-04 1.45E-03 5.09E-04 1.76E-03 1.52E-03 7.35E-04 1.66E-03 1.86E-03 5.27E-02 4.80E-02 6.72E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58373 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.53E-03 4.78E-03 3.82E-03 4.28E-03 9.45E-04 2.51E-03 1.42E-03 1.19E-03 2.64E-04 2.06E-03 7.13E-04 9.17E-04 8.89E-04 8.18E-03 6.88E-03 2.06E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58380 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 3.09E-03 2.21E-03 4.54E-03 1.96E-03 4.29E-03 3.54E-03 2.46E-03 4.33E-04 1.16E-03 3.11E-03 5.88E-04 7.99E-04 1.25E-03 6.61E-03 3.01E-02 1.66E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58387 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 2.46E-03 2.79E-03 3.10E-03 3.83E-03 2.45E-03 3.41E-03 2.75E-03 9.03E-04 6.46E-04 6.78E-04 8.09E-04 4.34E-04 9.56E-04 7.33E-03 3.48E-02 3.39E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58394 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 3.09E-03 2.20E-03 4.54E-03 1.96E-03 4.29E-03 3.54E-03 2.46E-03 4.33E-04 1.16E-03 3.11E-03 5.88E-04 7.99E-04 1.25E-03 6.61E-03 3.01E-02 1.66E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58401 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 1.54E-03 4.30E-03 5.60E-03 3.21E-03 1.51E-03 2.58E-03 1.60E-03 6.48E-04 1.39E-03 6.33E-04 6.84E-04 7.61E-04 3.29E-03 4.00E-03 4.66E-03 6.58E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58408 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.26E-03 3.86E-03 3.86E-03 8.20E-04 6.42E-03 3.35E-03 4.19E-04 3.87E-04 1.60E-03 3.03E-03 1.82E-03 5.50E-04 9.44E-04 6.64E-03 9.26E-03 2.08E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58415 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 2.19E-03 2.15E-03 1.70E-03 2.77E-03 3.18E-03 4.19E-03 6.45E-04 5.50E-04 2.77E-04 4.97E-04 1.04E-03 3.38E-04 1.90E-03 1.92E-03 1.63E-01 8.68E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58422 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 2 -1052.8394281204 -3.091E+00 8.682E+01 9.428E+02 Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.984 0.163E-01 ITER STEP NUMBER 3 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 3.95E-05 7.17E-04 7.17E-04 5.31E-04 5.75E-04 1.16E-03 4.01E-05 3.88E-05 7.70E-05 1.77E-04 9.09E-05 1.00E-04 2.36E-05 2.67E-04 1.76E-03 1.76E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58527 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 4.10E-04 1.12E-04 1.12E-04 9.54E-04 9.54E-04 4.67E-04 1.82E-04 5.93E-05 5.92E-05 4.47E-04 3.36E-05 3.36E-05 1.57E-04 3.35E-05 3.35E-05 4.10E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58534 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 3.92E-04 2.59E-04 2.59E-04 8.82E-04 8.82E-04 1.59E-04 1.76E-04 4.63E-05 4.63E-05 5.84E-04 2.54E-05 2.54E-05 9.81E-05 9.92E-04 9.65E-04 9.65E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58541 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 4.10E-04 1.12E-04 1.12E-04 9.54E-04 9.54E-04 4.67E-04 1.82E-04 5.93E-05 5.92E-05 4.47E-04 3.36E-05 3.36E-05 1.57E-04 3.35E-05 3.35E-05 4.10E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58548 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.75E-04 1.04E-03 8.92E-04 2.80E-04 1.76E-03 2.11E-04 4.48E-05 4.10E-05 1.03E-04 1.08E-04 1.11E-04 8.38E-05 1.01E-04 1.88E-04 5.72E-04 1.36E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58555 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 4.61E-04 5.15E-04 1.07E-03 8.44E-04 7.84E-04 2.26E-04 5.77E-05 6.47E-05 5.95E-05 1.51E-04 1.13E-04 1.37E-05 2.67E-05 1.50E-04 4.13E-04 8.18E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58562 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 3.47E-04 9.27E-04 6.27E-04 9.58E-04 1.09E-03 4.26E-04 1.52E-04 6.86E-05 5.55E-05 1.84E-04 5.68E-05 6.99E-05 7.33E-05 3.73E-04 2.67E-03 1.40E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58569 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 3.61E-04 5.56E-04 4.52E-04 7.84E-04 8.48E-04 3.63E-04 1.87E-04 8.45E-05 4.71E-05 8.14E-05 4.95E-05 8.45E-05 1.63E-04 5.58E-05 3.28E-03 1.28E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58576 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 1.31E-04 6.97E-04 1.26E-03 7.34E-04 2.61E-03 3.74E-05 2.51E-04 3.69E-05 9.18E-05 1.36E-04 9.76E-05 3.19E-05 7.78E-05 2.22E-04 2.96E-03 1.41E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58583 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 3.75E-04 1.22E-03 9.57E-04 1.01E-03 2.57E-04 1.70E-04 2.23E-04 7.12E-05 3.80E-05 2.67E-04 9.41E-05 1.11E-04 3.72E-05 4.79E-04 2.24E-04 3.34E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58590 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 4.62E-04 1.73E-03 7.42E-04 4.59E-04 2.18E-03 1.97E-04 2.28E-04 3.15E-05 9.64E-05 7.71E-05 5.57E-05 1.56E-04 1.62E-03 5.42E-03 1.16E-01 1.10E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58597 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 3.75E-04 1.22E-03 9.57E-04 1.01E-03 2.57E-04 1.70E-04 2.23E-04 7.12E-05 3.80E-05 2.67E-04 9.41E-05 1.11E-04 3.72E-05 4.79E-04 2.24E-04 3.34E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58604 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.75E-04 1.04E-03 8.92E-04 2.80E-04 1.76E-03 2.11E-04 4.48E-05 4.10E-05 1.03E-04 1.08E-04 1.11E-04 8.38E-05 1.01E-04 1.88E-04 5.72E-04 1.36E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58611 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 3.61E-04 5.56E-04 4.52E-04 7.84E-04 8.48E-04 3.63E-04 1.87E-04 8.45E-05 4.71E-05 8.14E-05 4.95E-05 8.45E-05 1.63E-04 5.58E-05 3.28E-03 1.28E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58618 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 3.47E-04 9.27E-04 6.27E-04 9.58E-04 1.09E-03 4.26E-04 1.52E-04 6.86E-05 5.55E-05 1.84E-04 5.68E-05 6.99E-05 7.33E-05 3.73E-04 2.67E-03 1.40E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58625 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 4.61E-04 5.15E-04 1.07E-03 8.44E-04 7.84E-04 2.26E-04 5.77E-05 6.47E-05 5.95E-05 1.51E-04 1.13E-04 1.37E-05 2.67E-05 1.50E-04 4.13E-04 8.18E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58632 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.75E-04 9.25E-04 1.00E-03 2.42E-04 1.79E-03 2.11E-04 4.48E-05 3.76E-05 1.07E-04 1.08E-04 8.50E-05 8.63E-05 1.01E-04 3.30E-04 5.31E-04 1.36E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58639 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 4.61E-04 7.93E-04 7.93E-04 8.44E-04 7.84E-04 2.26E-04 5.77E-05 5.52E-05 5.52E-05 1.51E-04 1.13E-04 2.01E-05 2.01E-05 1.50E-04 4.13E-04 8.18E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58646 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 3.47E-04 9.27E-04 6.27E-04 9.58E-04 1.09E-03 4.26E-04 1.52E-04 6.86E-05 5.55E-05 1.84E-04 5.68E-05 6.99E-05 7.33E-05 3.73E-04 2.67E-03 1.40E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58653 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 3.61E-04 5.56E-04 4.52E-04 7.84E-04 8.48E-04 3.63E-04 1.87E-04 8.45E-05 4.70E-05 8.14E-05 4.95E-05 8.45E-05 1.63E-04 5.58E-05 3.28E-03 1.28E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58660 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 4.61E-04 5.15E-04 1.07E-03 8.44E-04 7.84E-04 2.26E-04 5.77E-05 6.47E-05 5.95E-05 1.51E-04 1.13E-04 1.37E-05 2.67E-05 1.50E-04 4.13E-04 8.18E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58667 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 1.75E-04 8.92E-04 1.04E-03 2.80E-04 1.76E-03 2.11E-04 4.48E-05 4.10E-05 1.03E-04 1.08E-04 1.11E-04 8.38E-05 1.01E-04 1.88E-04 5.72E-04 1.36E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58674 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 3.61E-04 5.56E-04 4.52E-04 7.84E-04 8.48E-04 3.63E-04 1.87E-04 8.45E-05 4.70E-05 8.14E-05 4.95E-05 8.45E-05 1.63E-04 5.58E-05 3.28E-03 1.28E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58681 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 3.47E-04 9.27E-04 6.27E-04 9.58E-04 1.09E-03 4.26E-04 1.52E-04 6.86E-05 5.55E-05 1.84E-04 5.68E-05 6.99E-05 7.33E-05 3.73E-04 2.67E-03 1.40E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58688 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 5.06E-04 6.74E-04 1.09E-03 4.93E-04 1.24E-03 2.19E-04 2.77E-04 6.91E-05 1.04E-04 9.17E-05 1.10E-04 4.93E-05 1.53E-04 3.69E-04 6.65E-03 1.22E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58695 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 1.98E-04 1.20E-03 1.05E-03 9.84E-04 3.66E-04 1.52E-04 3.28E-04 4.14E-05 8.09E-05 9.79E-05 6.61E-05 1.95E-04 2.98E-05 1.64E-04 6.42E-04 5.53E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58702 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 5.06E-04 6.74E-04 1.09E-03 4.93E-04 1.24E-03 2.19E-04 2.77E-04 6.91E-05 1.04E-04 9.17E-05 1.10E-04 4.93E-05 1.53E-04 3.69E-04 6.65E-03 1.22E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58709 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.71E-04 7.03E-04 9.74E-04 9.80E-04 8.11E-04 2.26E-04 1.54E-04 5.80E-05 4.01E-05 6.23E-05 1.01E-04 1.34E-04 8.18E-05 1.52E-03 2.15E-03 3.26E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58716 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 1.98E-04 1.20E-03 1.05E-03 9.84E-04 3.66E-04 1.52E-04 3.28E-04 4.14E-05 8.09E-05 9.79E-05 6.61E-05 1.95E-04 2.98E-05 1.64E-04 6.42E-04 5.53E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58723 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 5.06E-04 6.74E-04 1.09E-03 4.93E-04 1.24E-03 2.19E-04 2.77E-04 6.91E-05 1.04E-04 9.17E-05 1.10E-04 4.93E-05 1.53E-04 3.69E-04 6.65E-03 1.22E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58730 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.71E-04 7.03E-04 9.74E-04 9.80E-04 8.11E-04 2.26E-04 1.54E-04 5.80E-05 4.01E-05 6.23E-05 1.01E-04 1.34E-04 8.18E-05 1.52E-03 2.15E-03 3.26E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58737 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 5.06E-04 6.74E-04 1.09E-03 4.93E-04 1.24E-03 2.19E-04 2.77E-04 6.91E-05 1.04E-04 9.17E-05 1.10E-04 4.93E-05 1.53E-04 3.69E-04 6.65E-03 1.22E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58744 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 1.31E-04 7.63E-04 1.19E-03 1.47E-03 1.85E-03 3.74E-05 2.51E-04 4.07E-05 8.75E-05 1.36E-04 1.86E-05 2.71E-05 7.77E-05 2.22E-04 9.49E-04 1.48E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58751 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 3.75E-04 1.22E-03 9.57E-04 1.01E-03 2.57E-04 1.70E-04 2.23E-04 7.12E-05 3.80E-05 2.67E-04 9.41E-05 1.11E-04 3.72E-05 4.79E-04 2.24E-04 3.34E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58758 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 4.62E-04 1.73E-03 7.42E-04 1.32E-03 1.32E-03 1.97E-04 2.28E-04 7.20E-05 5.94E-05 7.72E-05 5.57E-05 5.96E-04 1.14E-03 5.42E-03 1.16E-01 1.10E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58765 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 3.75E-04 1.22E-03 9.57E-04 1.01E-03 2.57E-04 1.70E-04 2.23E-04 7.12E-05 3.80E-05 2.67E-04 9.41E-05 1.11E-04 3.72E-05 4.79E-04 2.24E-04 3.34E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58772 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 5.06E-04 6.74E-04 1.09E-03 4.93E-04 1.24E-03 2.19E-04 2.77E-04 6.91E-05 1.04E-04 9.17E-05 1.10E-04 4.93E-05 1.53E-04 3.69E-04 6.65E-03 1.22E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58779 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 1.98E-04 1.20E-03 1.05E-03 9.84E-04 3.66E-04 1.52E-04 3.28E-04 4.14E-05 8.09E-05 9.79E-05 6.61E-05 1.95E-04 2.98E-05 1.64E-04 6.42E-04 5.53E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58786 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 5.06E-04 6.74E-04 1.09E-03 4.93E-04 1.24E-03 2.19E-04 2.77E-04 6.91E-05 1.04E-04 9.17E-05 1.10E-04 4.93E-05 1.53E-04 3.69E-04 6.65E-03 1.22E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58793 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 3.71E-04 7.03E-04 9.74E-04 9.80E-04 8.11E-04 2.26E-04 1.54E-04 5.80E-05 4.01E-05 6.24E-05 1.01E-04 1.34E-04 8.18E-05 1.52E-03 2.15E-03 3.26E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58800 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 4.34E-04 1.73E-03 7.58E-04 4.59E-04 2.18E-03 1.39E-04 1.52E-04 3.36E-05 8.12E-05 2.76E-04 1.39E-04 3.31E-04 4.32E-04 1.70E-03 4.83E-02 7.57E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58807 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 3.75E-04 1.22E-03 9.57E-04 1.01E-03 2.57E-04 1.70E-04 2.23E-04 7.12E-05 3.80E-05 2.67E-04 9.41E-05 1.11E-04 3.72E-05 4.79E-04 2.24E-04 3.34E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58814 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 1.31E-04 6.97E-04 1.26E-03 2.61E-03 7.34E-04 3.74E-05 2.51E-04 3.69E-05 9.18E-05 1.36E-04 3.19E-05 9.76E-05 7.77E-05 2.22E-04 2.96E-03 1.41E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58821 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 3.75E-04 1.22E-03 9.57E-04 1.01E-03 2.57E-04 1.70E-04 2.23E-04 7.12E-05 3.80E-05 2.67E-04 9.41E-05 1.11E-04 3.72E-05 4.79E-04 2.24E-04 3.34E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58828 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 5.06E-04 6.74E-04 1.09E-03 4.93E-04 1.24E-03 2.19E-04 2.77E-04 6.91E-05 1.04E-04 9.17E-05 1.10E-04 4.93E-05 1.53E-04 3.69E-04 6.65E-03 1.22E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58835 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 3.71E-04 7.03E-04 9.74E-04 9.80E-04 8.11E-04 2.26E-04 1.54E-04 5.80E-05 4.01E-05 6.24E-05 1.01E-04 1.34E-04 8.18E-05 1.52E-03 2.15E-03 3.26E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58842 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 5.06E-04 6.74E-04 1.09E-03 4.93E-04 1.24E-03 2.19E-04 2.77E-04 6.91E-05 1.04E-04 9.17E-05 1.10E-04 4.93E-05 1.53E-04 3.69E-04 6.65E-03 1.22E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58849 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 1.98E-04 1.20E-03 1.05E-03 9.84E-04 3.66E-04 1.52E-04 3.28E-04 4.14E-05 8.09E-05 9.79E-05 6.61E-05 1.95E-04 2.98E-05 1.64E-04 6.42E-04 5.53E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58856 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.75E-04 9.25E-04 1.00E-03 2.42E-04 1.79E-03 2.11E-04 4.48E-05 3.76E-05 1.07E-04 1.08E-04 8.50E-05 8.63E-05 1.01E-04 3.30E-04 5.31E-04 1.36E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58863 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 3.61E-04 5.56E-04 4.52E-04 7.84E-04 8.48E-04 3.63E-04 1.87E-04 8.45E-05 4.70E-05 8.14E-05 4.95E-05 8.45E-05 1.63E-04 5.58E-05 3.28E-03 1.28E+01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58870 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 3 -1053.4330916134 -5.937E-01 1.277E+01 3.234E+02 Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.735 0.313 -0.480E-01 ITER STEP NUMBER 4 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 9.12E-06 1.04E-04 1.04E-04 7.73E-05 8.35E-05 1.65E-04 4.81E-06 4.68E-06 8.94E-06 1.99E-05 1.04E-05 1.05E-05 2.37E-05 7.97E-05 2.21E-04 2.21E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58975 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 6.80E-05 1.96E-05 1.96E-05 1.41E-04 1.41E-04 6.99E-05 1.70E-05 5.08E-06 5.08E-06 4.00E-05 1.02E-05 1.02E-05 9.82E-06 1.79E-05 1.79E-05 5.91E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58982 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 7.11E-05 4.10E-05 4.11E-05 1.30E-04 1.30E-04 2.32E-05 1.48E-05 3.04E-06 3.04E-06 5.90E-05 1.74E-05 1.74E-05 2.49E-05 1.08E-04 1.88E-06 1.88E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58989 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 6.80E-05 1.96E-05 1.96E-05 1.41E-04 1.41E-04 6.99E-05 1.70E-05 5.08E-06 5.08E-06 4.00E-05 1.02E-05 1.02E-05 9.82E-06 1.79E-05 1.79E-05 5.91E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 58996 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 2.70E-05 1.50E-04 1.26E-04 3.95E-05 2.40E-04 2.89E-05 3.54E-05 5.30E-06 1.18E-05 1.37E-05 8.82E-06 8.65E-06 1.74E-05 1.79E-05 4.40E-05 3.97E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59003 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 6.68E-05 7.41E-05 1.55E-04 1.21E-04 1.14E-04 3.37E-05 6.62E-06 5.19E-06 8.24E-06 2.70E-05 1.33E-05 2.52E-06 6.07E-06 2.46E-05 6.20E-05 2.05E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59010 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 5.39E-05 1.39E-04 8.28E-05 1.32E-04 1.59E-04 4.80E-05 1.72E-05 5.42E-06 3.55E-06 1.69E-05 7.46E-06 6.19E-06 5.79E-06 1.02E-04 9.74E-06 2.55E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59017 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.62E-05 7.96E-05 6.66E-05 1.15E-04 1.17E-04 4.65E-05 2.05E-05 6.88E-06 4.92E-06 1.07E-05 5.90E-06 7.33E-06 9.31E-06 2.47E-06 1.56E-04 2.17E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59024 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 2.23E-05 9.84E-05 1.77E-04 1.06E-04 3.60E-04 5.13E-06 2.60E-05 5.10E-06 1.04E-05 1.37E-05 1.04E-05 7.74E-06 5.86E-06 2.52E-04 5.50E-04 3.50E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59031 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 5.71E-05 1.76E-04 1.39E-04 1.44E-04 3.71E-05 1.68E-05 1.99E-05 1.29E-05 4.72E-06 2.46E-05 9.42E-06 8.59E-06 8.96E-06 8.48E-05 2.19E-05 8.82E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59038 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 6.98E-05 2.53E-04 1.06E-04 6.66E-05 3.10E-04 1.38E-05 2.34E-05 2.63E-06 7.22E-06 4.71E-05 1.50E-05 9.90E-06 1.25E-04 1.09E-04 1.13E-03 9.65E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59045 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 5.71E-05 1.76E-04 1.39E-04 1.44E-04 3.71E-05 1.68E-05 1.99E-05 1.29E-05 4.72E-06 2.46E-05 9.42E-06 8.59E-06 8.96E-06 8.48E-05 2.19E-05 8.82E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59052 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 2.70E-05 1.50E-04 1.26E-04 3.95E-05 2.40E-04 2.89E-05 3.54E-05 5.30E-06 1.18E-05 1.37E-05 8.82E-06 8.65E-06 1.74E-05 1.79E-05 4.40E-05 3.97E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59059 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.62E-05 7.96E-05 6.66E-05 1.15E-04 1.17E-04 4.65E-05 2.05E-05 6.88E-06 4.92E-06 1.07E-05 5.90E-06 7.33E-06 9.31E-06 2.47E-06 1.56E-04 2.17E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59066 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 5.39E-05 1.39E-04 8.28E-05 1.32E-04 1.59E-04 4.80E-05 1.72E-05 5.42E-06 3.55E-06 1.69E-05 7.46E-06 6.19E-06 5.79E-06 1.02E-04 9.74E-06 2.55E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59073 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 6.68E-05 7.41E-05 1.55E-04 1.21E-04 1.14E-04 3.37E-05 6.62E-06 5.19E-06 8.24E-06 2.70E-05 1.33E-05 2.52E-06 6.07E-06 2.46E-05 6.20E-05 2.05E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59080 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 2.70E-05 1.31E-04 1.45E-04 3.45E-05 2.45E-04 2.89E-05 3.54E-05 5.00E-06 1.21E-05 1.37E-05 7.67E-06 8.91E-06 1.74E-05 2.20E-05 3.96E-05 3.97E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59087 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 6.68E-05 1.15E-04 1.15E-04 1.21E-04 1.14E-04 3.37E-05 6.62E-06 6.66E-06 6.66E-06 2.70E-05 1.33E-05 4.21E-06 4.21E-06 2.46E-05 6.20E-05 2.05E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59094 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 5.39E-05 1.39E-04 8.26E-05 1.32E-04 1.59E-04 4.80E-05 1.72E-05 5.41E-06 3.55E-06 1.69E-05 7.46E-06 6.19E-06 5.79E-06 1.02E-04 9.74E-06 2.55E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59101 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.62E-05 7.96E-05 6.66E-05 1.15E-04 1.17E-04 4.65E-05 2.05E-05 6.87E-06 4.92E-06 1.07E-05 5.90E-06 7.33E-06 9.31E-06 2.47E-06 1.56E-04 2.17E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59108 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 6.69E-05 7.41E-05 1.55E-04 1.21E-04 1.14E-04 3.37E-05 6.62E-06 5.19E-06 8.24E-06 2.70E-05 1.33E-05 2.52E-06 6.07E-06 2.46E-05 6.21E-05 2.04E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59115 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 2.70E-05 1.26E-04 1.50E-04 3.95E-05 2.40E-04 2.89E-05 3.54E-05 5.31E-06 1.18E-05 1.37E-05 8.82E-06 8.65E-06 1.74E-05 1.79E-05 4.40E-05 3.97E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59122 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.62E-05 7.96E-05 6.66E-05 1.15E-04 1.17E-04 4.65E-05 2.05E-05 6.87E-06 4.92E-06 1.07E-05 5.90E-06 7.33E-06 9.31E-06 2.47E-06 1.56E-04 2.17E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59129 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 5.39E-05 1.39E-04 8.29E-05 1.32E-04 1.59E-04 4.80E-05 1.72E-05 5.42E-06 3.55E-06 1.69E-05 7.46E-06 6.19E-06 5.79E-06 1.02E-04 9.74E-06 2.55E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59136 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 7.36E-05 9.85E-05 1.60E-04 7.14E-05 1.73E-04 2.42E-05 3.37E-05 6.48E-06 9.73E-06 7.75E-06 1.33E-05 6.67E-06 1.27E-05 7.44E-05 1.25E-04 2.69E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59143 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 2.94E-05 1.72E-04 1.57E-04 1.40E-04 5.08E-05 1.63E-05 2.84E-05 6.92E-06 1.45E-05 1.15E-05 1.21E-05 5.71E-06 2.79E-06 8.26E-05 5.48E-05 1.76E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59150 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 7.36E-05 9.86E-05 1.60E-04 7.14E-05 1.73E-04 2.42E-05 3.37E-05 6.48E-06 9.73E-06 7.75E-06 1.33E-05 6.67E-06 1.27E-05 7.44E-05 1.25E-04 2.69E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59157 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 5.71E-05 1.01E-04 1.42E-04 1.39E-04 1.15E-04 1.86E-05 2.25E-05 9.86E-06 6.43E-06 8.22E-06 1.57E-05 1.29E-05 1.88E-05 1.69E-04 7.33E-05 6.56E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59164 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 2.94E-05 1.72E-04 1.57E-04 1.40E-04 5.08E-05 1.63E-05 2.84E-05 6.92E-06 1.45E-05 1.15E-05 1.21E-05 5.71E-06 2.79E-06 8.26E-05 5.47E-05 1.76E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59171 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 7.35E-05 9.86E-05 1.60E-04 7.14E-05 1.73E-04 2.42E-05 3.36E-05 6.48E-06 9.73E-06 7.75E-06 1.33E-05 6.67E-06 1.27E-05 7.44E-05 1.25E-04 2.69E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59178 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 5.71E-05 1.01E-04 1.43E-04 1.39E-04 1.15E-04 1.86E-05 2.25E-05 9.85E-06 6.43E-06 8.22E-06 1.57E-05 1.29E-05 1.88E-05 1.69E-04 7.32E-05 6.56E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59185 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 7.36E-05 9.86E-05 1.60E-04 7.14E-05 1.73E-04 2.42E-05 3.37E-05 6.49E-06 9.73E-06 7.75E-06 1.33E-05 6.67E-06 1.27E-05 7.44E-05 1.25E-04 2.69E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59192 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 2.23E-05 1.08E-04 1.68E-04 1.99E-04 2.52E-04 5.12E-06 2.61E-05 5.50E-06 1.00E-05 1.37E-05 3.55E-06 6.23E-06 5.86E-06 2.52E-04 5.61E-05 3.70E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59199 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 5.71E-05 1.76E-04 1.39E-04 1.44E-04 3.71E-05 1.68E-05 1.99E-05 1.29E-05 4.72E-06 2.46E-05 9.43E-06 8.60E-06 8.96E-06 8.48E-05 2.19E-05 8.82E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59206 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 6.98E-05 2.53E-04 1.06E-04 1.86E-04 1.86E-04 1.38E-05 2.34E-05 6.11E-06 5.94E-06 4.71E-05 1.50E-05 5.00E-05 7.36E-05 1.09E-04 1.13E-03 9.65E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59213 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 5.71E-05 1.76E-04 1.39E-04 1.44E-04 3.71E-05 1.68E-05 1.99E-05 1.29E-05 4.72E-06 2.46E-05 9.43E-06 8.60E-06 8.96E-06 8.48E-05 2.19E-05 8.82E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59220 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 7.36E-05 9.86E-05 1.60E-04 7.14E-05 1.73E-04 2.42E-05 3.37E-05 6.48E-06 9.73E-06 7.75E-06 1.33E-05 6.67E-06 1.27E-05 7.44E-05 1.25E-04 2.69E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59227 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 2.94E-05 1.72E-04 1.57E-04 1.40E-04 5.08E-05 1.63E-05 2.84E-05 6.92E-06 1.45E-05 1.15E-05 1.21E-05 5.71E-06 2.79E-06 8.26E-05 5.48E-05 1.76E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59234 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 7.35E-05 9.86E-05 1.60E-04 7.14E-05 1.73E-04 2.42E-05 3.36E-05 6.48E-06 9.73E-06 7.75E-06 1.33E-05 6.68E-06 1.27E-05 7.44E-05 1.25E-04 2.69E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59241 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 5.71E-05 1.01E-04 1.42E-04 1.39E-04 1.15E-04 1.86E-05 2.25E-05 9.85E-06 6.43E-06 8.22E-06 1.57E-05 1.29E-05 1.88E-05 1.69E-04 7.32E-05 6.56E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59248 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 6.55E-05 2.52E-04 1.09E-04 6.68E-05 3.10E-04 1.15E-05 1.75E-05 2.65E-06 7.05E-06 4.57E-05 1.23E-05 1.62E-05 5.76E-05 6.66E-05 3.18E-04 1.57E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59255 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 5.71E-05 1.76E-04 1.39E-04 1.44E-04 3.72E-05 1.68E-05 1.99E-05 1.29E-05 4.72E-06 2.46E-05 9.42E-06 8.59E-06 8.96E-06 8.48E-05 2.19E-05 8.82E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59262 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 2.23E-05 9.83E-05 1.77E-04 3.60E-04 1.06E-04 5.13E-06 2.60E-05 5.10E-06 1.04E-05 1.37E-05 7.74E-06 1.04E-05 5.86E-06 2.52E-04 5.50E-04 3.50E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59269 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 5.71E-05 1.76E-04 1.39E-04 1.44E-04 3.72E-05 1.68E-05 1.99E-05 1.29E-05 4.72E-06 2.46E-05 9.42E-06 8.59E-06 8.96E-06 8.48E-05 2.19E-05 8.82E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59276 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 7.36E-05 9.86E-05 1.60E-04 7.14E-05 1.73E-04 2.42E-05 3.37E-05 6.48E-06 9.73E-06 7.75E-06 1.33E-05 6.67E-06 1.27E-05 7.44E-05 1.25E-04 2.69E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59283 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 5.71E-05 1.01E-04 1.42E-04 1.39E-04 1.15E-04 1.86E-05 2.25E-05 9.85E-06 6.43E-06 8.22E-06 1.57E-05 1.29E-05 1.88E-05 1.69E-04 7.32E-05 6.56E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59290 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 7.35E-05 9.86E-05 1.60E-04 7.14E-05 1.73E-04 2.42E-05 3.36E-05 6.48E-06 9.73E-06 7.75E-06 1.33E-05 6.68E-06 1.27E-05 7.44E-05 1.25E-04 2.69E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59297 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 2.94E-05 1.72E-04 1.57E-04 1.40E-04 5.08E-05 1.63E-05 2.84E-05 6.92E-06 1.45E-05 1.15E-05 1.21E-05 5.71E-06 2.79E-06 8.26E-05 5.48E-05 1.76E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59304 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 2.70E-05 1.31E-04 1.45E-04 3.45E-05 2.45E-04 2.89E-05 3.54E-05 5.00E-06 1.21E-05 1.37E-05 7.67E-06 8.91E-06 1.74E-05 2.20E-05 3.96E-05 3.97E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59311 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.62E-05 7.96E-05 6.66E-05 1.15E-04 1.17E-04 4.65E-05 2.05E-05 6.87E-06 4.92E-06 1.07E-05 5.90E-06 7.33E-06 9.31E-06 2.47E-06 1.56E-04 2.17E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59318 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 4 -1053.7596378024 -3.265E-01 2.171E+00 6.023E+00 Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.23 -0.133 -0.103 0.192E-02 ITER STEP NUMBER 5 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.43E-07 1.02E-07 1.02E-07 4.18E-07 4.60E-07 1.02E-06 2.88E-07 2.83E-07 4.83E-07 3.49E-07 3.35E-07 3.16E-07 1.34E-06 1.07E-06 5.09E-05 5.10E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59423 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 2.18E-07 2.35E-07 2.34E-07 2.38E-07 2.39E-07 8.63E-07 3.94E-07 1.99E-07 2.00E-07 3.57E-06 1.39E-06 1.39E-06 1.45E-06 2.31E-06 2.31E-06 3.70E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59430 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.43E-07 1.86E-07 1.84E-07 4.18E-07 4.17E-07 1.71E-07 6.72E-07 2.28E-07 2.29E-07 2.83E-06 1.74E-06 1.74E-06 1.92E-06 6.00E-06 1.06E-05 1.07E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59437 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 2.18E-07 2.35E-07 2.34E-07 2.38E-07 2.39E-07 8.63E-07 3.94E-07 1.99E-07 2.00E-07 3.57E-06 1.39E-06 1.39E-06 1.45E-06 2.31E-06 2.31E-06 3.70E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59444 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.37E-07 3.05E-07 3.73E-07 2.39E-07 7.06E-07 6.14E-07 4.75E-07 3.74E-07 6.72E-07 6.96E-07 3.66E-07 1.51E-06 2.11E-06 5.74E-06 1.24E-05 3.15E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59451 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 1.83E-07 2.80E-07 4.71E-07 2.61E-07 3.14E-07 6.14E-07 2.22E-07 2.23E-07 4.54E-07 1.45E-06 1.05E-06 2.89E-07 1.00E-06 2.61E-06 1.04E-05 1.31E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59458 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 2.56E-07 3.79E-07 3.17E-07 2.82E-07 4.46E-07 4.77E-07 2.60E-07 4.38E-07 2.08E-07 7.54E-07 1.44E-06 2.04E-06 5.80E-07 6.15E-06 1.00E-05 2.02E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59465 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 1.52E-07 4.40E-07 2.09E-07 2.47E-07 3.03E-07 6.51E-07 1.77E-07 4.64E-07 2.84E-07 2.36E-06 2.74E-06 5.74E-07 2.66E-06 1.60E-06 1.36E-05 1.40E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59472 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 1.11E-07 5.91E-07 7.00E-07 4.35E-07 8.69E-07 5.62E-08 4.80E-07 4.15E-07 5.41E-07 9.77E-07 8.99E-07 8.18E-07 6.86E-07 1.47E-05 5.20E-05 1.51E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59479 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 2.00E-07 4.44E-07 6.43E-07 4.74E-07 1.33E-07 3.49E-07 3.34E-07 6.01E-07 2.45E-07 2.46E-06 2.10E-06 1.34E-06 7.38E-07 1.31E-05 4.26E-06 4.75E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59486 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.02E-07 6.98E-07 2.10E-07 2.26E-07 4.90E-07 4.08E-07 6.41E-07 2.00E-07 5.20E-07 2.18E-06 1.34E-06 3.25E-06 1.01E-05 6.23E-05 7.92E-04 1.93E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59493 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 2.00E-07 4.44E-07 6.43E-07 4.74E-07 1.33E-07 3.49E-07 3.34E-07 6.01E-07 2.45E-07 2.46E-06 2.10E-06 1.34E-06 7.38E-07 1.31E-05 4.26E-06 4.75E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59500 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.37E-07 3.05E-07 3.73E-07 2.39E-07 7.06E-07 6.14E-07 4.75E-07 3.74E-07 6.72E-07 6.96E-07 3.66E-07 1.51E-06 2.11E-06 5.74E-06 1.24E-05 3.15E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59507 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 1.52E-07 4.40E-07 2.09E-07 2.47E-07 3.03E-07 6.51E-07 1.77E-07 4.64E-07 2.84E-07 2.36E-06 2.74E-06 5.74E-07 2.66E-06 1.60E-06 1.36E-05 1.40E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59514 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 2.56E-07 3.79E-07 3.17E-07 2.82E-07 4.46E-07 4.77E-07 2.60E-07 4.38E-07 2.08E-07 7.54E-07 1.44E-06 2.04E-06 5.80E-07 6.15E-06 1.00E-05 2.02E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59521 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 1.83E-07 2.80E-07 4.71E-07 2.61E-07 3.14E-07 6.14E-07 2.22E-07 2.23E-07 4.54E-07 1.45E-06 1.05E-06 2.89E-07 1.00E-06 2.61E-06 1.04E-05 1.31E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59528 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.37E-07 3.57E-07 3.20E-07 2.21E-07 7.16E-07 6.13E-07 4.74E-07 3.60E-07 6.88E-07 6.97E-07 3.25E-07 1.57E-06 2.11E-06 8.80E-06 1.22E-05 3.15E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59535 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 1.83E-07 3.75E-07 3.75E-07 2.61E-07 3.14E-07 6.14E-07 2.22E-07 3.36E-07 3.36E-07 1.45E-06 1.05E-06 6.66E-07 6.66E-07 2.62E-06 1.04E-05 1.30E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59542 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.56E-07 3.79E-07 3.18E-07 2.82E-07 4.47E-07 4.77E-07 2.60E-07 4.38E-07 2.08E-07 7.54E-07 1.44E-06 2.04E-06 5.79E-07 6.15E-06 1.01E-05 2.02E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59549 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 1.52E-07 4.39E-07 2.09E-07 2.47E-07 3.03E-07 6.51E-07 1.78E-07 4.63E-07 2.85E-07 2.36E-06 2.75E-06 5.74E-07 2.65E-06 1.60E-06 1.36E-05 1.40E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59556 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 1.83E-07 2.80E-07 4.71E-07 2.61E-07 3.14E-07 6.15E-07 2.22E-07 2.23E-07 4.54E-07 1.46E-06 1.05E-06 2.88E-07 1.00E-06 2.61E-06 1.04E-05 1.31E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59563 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 1.37E-07 3.73E-07 3.05E-07 2.38E-07 7.07E-07 6.16E-07 4.76E-07 3.74E-07 6.72E-07 6.95E-07 3.66E-07 1.51E-06 2.12E-06 5.74E-06 1.24E-05 3.15E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59570 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 1.51E-07 4.40E-07 2.09E-07 2.47E-07 3.02E-07 6.51E-07 1.77E-07 4.64E-07 2.84E-07 2.36E-06 2.74E-06 5.74E-07 2.66E-06 1.60E-06 1.35E-05 1.40E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59577 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.56E-07 3.78E-07 3.17E-07 2.82E-07 4.46E-07 4.78E-07 2.60E-07 4.38E-07 2.08E-07 7.54E-07 1.44E-06 2.04E-06 5.80E-07 6.15E-06 1.00E-05 2.02E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59584 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.32E-07 3.83E-07 7.10E-07 3.02E-07 2.90E-07 4.31E-07 4.28E-07 2.59E-07 6.20E-07 1.42E-06 1.25E-06 1.59E-06 2.38E-06 6.87E-06 3.91E-05 3.06E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59591 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 1.36E-07 4.54E-07 8.33E-07 3.60E-07 2.21E-07 3.99E-07 4.08E-07 2.66E-07 9.20E-07 1.12E-06 2.33E-06 1.63E-06 1.41E-06 9.58E-06 2.69E-06 8.00E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59598 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.31E-07 3.83E-07 7.10E-07 3.03E-07 2.90E-07 4.32E-07 4.28E-07 2.58E-07 6.19E-07 1.42E-06 1.25E-06 1.59E-06 2.38E-06 6.87E-06 3.91E-05 3.06E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59605 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 1.91E-07 3.28E-07 3.90E-07 2.26E-07 2.08E-07 3.91E-07 2.24E-07 5.34E-07 6.45E-07 9.18E-07 1.10E-06 8.43E-07 1.59E-06 1.43E-05 3.76E-05 2.11E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59612 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 1.36E-07 4.55E-07 8.31E-07 3.60E-07 2.19E-07 3.97E-07 4.06E-07 2.67E-07 9.20E-07 1.12E-06 2.32E-06 1.63E-06 1.41E-06 9.60E-06 2.69E-06 8.00E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59619 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.31E-07 3.84E-07 7.11E-07 3.03E-07 2.90E-07 4.31E-07 4.28E-07 2.58E-07 6.20E-07 1.42E-06 1.25E-06 1.59E-06 2.38E-06 6.88E-06 3.91E-05 3.06E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59626 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 1.90E-07 3.29E-07 3.91E-07 2.26E-07 2.06E-07 3.91E-07 2.24E-07 5.33E-07 6.46E-07 9.19E-07 1.10E-06 8.44E-07 1.58E-06 1.44E-05 3.76E-05 2.11E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59633 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.32E-07 3.85E-07 7.10E-07 3.03E-07 2.90E-07 4.30E-07 4.28E-07 2.59E-07 6.19E-07 1.42E-06 1.25E-06 1.59E-06 2.38E-06 6.87E-06 3.91E-05 3.06E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59640 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 1.11E-07 6.01E-07 6.86E-07 5.99E-07 6.71E-07 5.57E-08 4.79E-07 4.32E-07 5.35E-07 9.79E-07 1.13E-06 6.99E-07 6.85E-07 1.47E-05 1.55E-05 1.56E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59647 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.00E-07 4.44E-07 6.43E-07 4.74E-07 1.33E-07 3.48E-07 3.33E-07 6.01E-07 2.45E-07 2.46E-06 2.10E-06 1.34E-06 7.38E-07 1.31E-05 4.27E-06 4.75E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59654 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 2.01E-07 6.96E-07 2.10E-07 3.98E-07 3.96E-07 4.08E-07 6.41E-07 3.97E-07 3.55E-07 2.17E-06 1.34E-06 4.16E-06 6.73E-06 6.26E-05 7.92E-04 1.93E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59661 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.00E-07 4.44E-07 6.43E-07 4.74E-07 1.33E-07 3.48E-07 3.33E-07 6.01E-07 2.45E-07 2.46E-06 2.10E-06 1.34E-06 7.38E-07 1.31E-05 4.27E-06 4.75E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59668 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.32E-07 3.84E-07 7.10E-07 3.02E-07 2.90E-07 4.30E-07 4.27E-07 2.59E-07 6.20E-07 1.42E-06 1.25E-06 1.59E-06 2.39E-06 6.87E-06 3.91E-05 3.06E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59675 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 1.36E-07 4.54E-07 8.32E-07 3.60E-07 2.20E-07 3.98E-07 4.06E-07 2.67E-07 9.20E-07 1.12E-06 2.32E-06 1.63E-06 1.41E-06 9.59E-06 2.69E-06 8.00E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59682 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.31E-07 3.84E-07 7.11E-07 3.03E-07 2.90E-07 4.32E-07 4.28E-07 2.59E-07 6.20E-07 1.42E-06 1.25E-06 1.59E-06 2.38E-06 6.88E-06 3.91E-05 3.06E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59689 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 1.90E-07 3.28E-07 3.91E-07 2.26E-07 2.07E-07 3.91E-07 2.24E-07 5.33E-07 6.46E-07 9.19E-07 1.10E-06 8.43E-07 1.59E-06 1.44E-05 3.76E-05 2.11E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59696 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 1.63E-07 6.72E-07 2.53E-07 2.20E-07 4.89E-07 4.87E-07 3.36E-07 2.20E-07 4.76E-07 1.44E-06 1.04E-06 5.35E-06 3.09E-06 3.16E-06 3.29E-04 1.71E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59703 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.00E-07 4.44E-07 6.42E-07 4.75E-07 1.32E-07 3.50E-07 3.34E-07 6.02E-07 2.44E-07 2.46E-06 2.10E-06 1.34E-06 7.38E-07 1.31E-05 4.25E-06 4.75E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59710 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 1.10E-07 5.91E-07 7.00E-07 8.69E-07 4.33E-07 5.66E-08 4.80E-07 4.14E-07 5.41E-07 9.75E-07 8.18E-07 9.00E-07 6.88E-07 1.47E-05 5.20E-05 1.51E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59717 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.00E-07 4.44E-07 6.42E-07 4.75E-07 1.32E-07 3.50E-07 3.34E-07 6.02E-07 2.44E-07 2.46E-06 2.10E-06 1.34E-06 7.38E-07 1.31E-05 4.25E-06 4.75E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59724 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.32E-07 3.84E-07 7.10E-07 3.02E-07 2.90E-07 4.30E-07 4.27E-07 2.59E-07 6.20E-07 1.42E-06 1.25E-06 1.59E-06 2.39E-06 6.87E-06 3.91E-05 3.06E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59731 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 1.90E-07 3.28E-07 3.91E-07 2.26E-07 2.07E-07 3.91E-07 2.24E-07 5.33E-07 6.46E-07 9.19E-07 1.10E-06 8.43E-07 1.59E-06 1.44E-05 3.76E-05 2.11E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59738 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.31E-07 3.84E-07 7.11E-07 3.03E-07 2.90E-07 4.32E-07 4.28E-07 2.59E-07 6.20E-07 1.42E-06 1.25E-06 1.59E-06 2.38E-06 6.88E-06 3.91E-05 3.06E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59745 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 1.36E-07 4.54E-07 8.32E-07 3.60E-07 2.20E-07 3.98E-07 4.06E-07 2.67E-07 9.20E-07 1.12E-06 2.32E-06 1.63E-06 1.41E-06 9.59E-06 2.69E-06 8.00E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59752 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.37E-07 3.57E-07 3.20E-07 2.21E-07 7.16E-07 6.13E-07 4.74E-07 3.60E-07 6.88E-07 6.97E-07 3.25E-07 1.57E-06 2.11E-06 8.79E-06 1.22E-05 3.15E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59759 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 1.52E-07 4.39E-07 2.09E-07 2.47E-07 3.03E-07 6.51E-07 1.78E-07 4.63E-07 2.85E-07 2.36E-06 2.75E-06 5.74E-07 2.65E-06 1.60E-06 1.36E-05 1.40E+00 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59766 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 5 -1053.7615863389 -1.949E-03 1.400E+00 6.367E-02 Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.11 -0.123 0.251E-02 0.926E-02 -0.805E-04 ITER STEP NUMBER 6 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 5.06E-09 2.91E-09 3.01E-09 7.10E-09 8.23E-09 1.63E-08 4.02E-09 3.95E-09 7.96E-09 9.01E-09 2.38E-09 2.39E-09 5.89E-09 3.50E-09 1.12E-06 1.12E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59871 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 5.24E-09 2.46E-09 2.73E-09 6.27E-09 6.31E-09 1.70E-09 7.02E-09 3.65E-09 3.70E-09 9.67E-09 6.61E-09 6.62E-09 1.19E-08 2.45E-08 2.45E-08 5.54E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59878 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 6.36E-09 3.37E-09 3.79E-09 1.49E-08 1.51E-08 1.92E-09 4.38E-09 1.60E-08 1.62E-08 8.34E-09 8.09E-09 8.08E-09 4.90E-08 2.82E-08 4.33E-07 4.38E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59885 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 5.24E-09 2.46E-09 2.73E-09 6.27E-09 6.31E-09 1.70E-09 7.02E-09 3.65E-09 3.70E-09 9.67E-09 6.61E-09 6.62E-09 1.19E-08 2.45E-08 2.45E-08 5.54E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59892 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 2.24E-09 7.26E-09 8.88E-09 4.37E-09 1.99E-08 1.11E-08 4.49E-09 5.41E-09 1.01E-08 1.57E-08 2.97E-09 9.75E-09 1.10E-08 9.60E-08 1.10E-07 1.62E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59899 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 4.76E-09 5.22E-09 1.17E-08 6.56E-09 7.94E-09 1.30E-08 2.83E-09 1.77E-08 7.35E-09 2.67E-08 1.36E-08 5.81E-09 8.71E-09 1.39E-08 1.69E-07 2.10E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59906 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.44E-09 1.06E-08 3.49E-09 5.40E-09 1.41E-08 1.11E-08 6.82E-09 6.40E-09 1.55E-08 1.67E-08 1.22E-08 1.81E-08 1.15E-08 1.90E-07 2.87E-07 4.12E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59913 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 5.85E-09 6.81E-09 3.17E-09 6.40E-09 8.14E-09 2.21E-09 3.01E-09 6.26E-09 4.17E-09 8.88E-09 1.93E-08 3.82E-09 1.85E-08 1.12E-08 4.13E-07 2.43E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59920 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 2.67E-09 7.36E-09 1.48E-08 1.34E-08 2.02E-08 1.65E-09 1.58E-08 5.05E-09 8.69E-09 1.37E-08 6.78E-09 1.59E-08 2.37E-08 1.47E-07 7.81E-06 3.66E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59927 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 5.52E-09 8.29E-09 1.07E-08 9.47E-09 6.15E-09 5.95E-09 5.32E-09 1.51E-08 3.43E-09 1.01E-08 1.16E-08 6.80E-09 9.41E-09 1.83E-07 2.55E-07 2.12E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59934 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 7.86E-09 1.27E-08 4.39E-09 4.03E-09 1.78E-08 2.96E-09 1.66E-09 8.77E-09 3.85E-09 3.61E-08 8.73E-09 1.12E-08 2.41E-07 1.15E-06 1.02E-05 7.43E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59941 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 5.52E-09 8.29E-09 1.07E-08 9.47E-09 6.15E-09 5.95E-09 5.32E-09 1.51E-08 3.43E-09 1.01E-08 1.16E-08 6.80E-09 9.41E-09 1.83E-07 2.55E-07 2.12E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59948 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 2.24E-09 7.26E-09 8.88E-09 4.37E-09 1.99E-08 1.11E-08 4.49E-09 5.41E-09 1.01E-08 1.57E-08 2.97E-09 9.75E-09 1.10E-08 9.60E-08 1.10E-07 1.62E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59955 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 5.85E-09 6.81E-09 3.17E-09 6.40E-09 8.14E-09 2.21E-09 3.01E-09 6.26E-09 4.17E-09 8.88E-09 1.93E-08 3.82E-09 1.85E-08 1.12E-08 4.13E-07 2.43E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59962 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.44E-09 1.06E-08 3.49E-09 5.40E-09 1.41E-08 1.11E-08 6.82E-09 6.40E-09 1.55E-08 1.67E-08 1.22E-08 1.81E-08 1.15E-08 1.90E-07 2.87E-07 4.12E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59969 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 4.76E-09 5.22E-09 1.17E-08 6.56E-09 7.94E-09 1.30E-08 2.83E-09 1.77E-08 7.35E-09 2.67E-08 1.36E-08 5.81E-09 8.71E-09 1.39E-08 1.69E-07 2.10E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59976 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 2.21E-09 8.79E-09 7.88E-09 4.13E-09 2.01E-08 1.10E-08 4.45E-09 5.04E-09 1.04E-08 1.56E-08 2.36E-09 9.97E-09 1.11E-08 1.35E-07 1.18E-07 1.61E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59983 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 4.69E-09 8.52E-09 8.72E-09 6.35E-09 8.08E-09 1.31E-08 2.85E-09 5.27E-09 5.25E-09 2.65E-08 1.34E-08 6.88E-09 6.88E-09 1.40E-08 1.69E-07 2.13E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59990 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 6.37E-09 1.07E-08 2.78E-09 5.49E-09 1.40E-08 1.11E-08 6.84E-09 6.40E-09 1.56E-08 1.66E-08 1.22E-08 1.82E-08 1.16E-08 1.90E-07 2.88E-07 4.12E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 59997 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 5.81E-09 6.91E-09 3.32E-09 6.17E-09 8.05E-09 2.20E-09 3.02E-09 6.29E-09 4.18E-09 8.86E-09 1.93E-08 3.82E-09 1.84E-08 1.12E-08 4.11E-07 2.43E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60004 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 4.84E-09 5.11E-09 1.15E-08 6.76E-09 7.81E-09 1.30E-08 2.80E-09 1.75E-08 7.35E-09 2.69E-08 1.37E-08 5.76E-09 8.68E-09 1.37E-08 1.70E-07 2.08E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60011 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 2.28E-09 8.68E-09 7.17E-09 4.48E-09 1.97E-08 1.11E-08 4.52E-09 5.41E-09 1.01E-08 1.59E-08 2.97E-09 9.75E-09 1.10E-08 9.61E-08 1.10E-07 1.63E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60018 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 5.89E-09 6.70E-09 3.00E-09 6.60E-09 8.25E-09 2.22E-09 3.01E-09 6.23E-09 4.15E-09 8.91E-09 1.93E-08 3.81E-09 1.85E-08 1.12E-08 4.14E-07 2.43E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60025 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 6.51E-09 1.06E-08 3.74E-09 5.31E-09 1.41E-08 1.11E-08 6.80E-09 6.39E-09 1.54E-08 1.67E-08 1.21E-08 1.80E-08 1.14E-08 1.90E-07 2.86E-07 4.12E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60032 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 4.23E-09 8.38E-09 1.24E-08 7.00E-09 8.54E-09 1.17E-08 2.49E-09 2.90E-09 6.59E-09 5.70E-09 6.77E-09 1.38E-08 2.07E-08 1.64E-07 7.91E-07 1.09E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60039 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 2.83E-09 9.86E-09 9.81E-09 9.43E-09 4.13E-09 7.12E-09 2.61E-09 4.27E-09 9.85E-09 5.39E-09 8.56E-09 5.95E-09 7.83E-09 8.68E-08 7.93E-08 2.61E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60046 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 4.18E-09 8.59E-09 1.21E-08 7.13E-09 8.47E-09 1.18E-08 2.49E-09 2.87E-09 6.54E-09 5.70E-09 6.70E-09 1.39E-08 2.07E-08 1.64E-07 7.89E-07 1.09E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60053 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 7.86E-09 6.42E-09 6.82E-09 6.12E-09 4.72E-09 9.26E-09 1.38E-09 1.69E-08 1.45E-08 8.95E-09 2.29E-08 8.08E-09 1.60E-08 1.32E-06 8.23E-07 5.67E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60060 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 2.77E-09 9.93E-09 1.00E-08 9.95E-09 4.02E-09 7.08E-09 2.55E-09 4.18E-09 9.89E-09 5.40E-09 8.63E-09 5.84E-09 7.84E-09 8.72E-08 7.87E-08 2.61E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60067 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 4.03E-09 8.77E-09 1.22E-08 7.29E-09 8.05E-09 1.17E-08 2.52E-09 2.97E-09 6.48E-09 5.69E-09 6.66E-09 1.39E-08 2.07E-08 1.63E-07 7.88E-07 1.09E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60074 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 7.84E-09 6.13E-09 7.29E-09 6.47E-09 4.63E-09 9.12E-09 1.41E-09 1.70E-08 1.45E-08 8.88E-09 2.29E-08 8.18E-09 1.63E-08 1.31E-06 8.21E-07 5.67E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60081 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 4.08E-09 8.56E-09 1.24E-08 7.17E-09 8.13E-09 1.16E-08 2.53E-09 2.99E-09 6.54E-09 5.68E-09 6.73E-09 1.39E-08 2.06E-08 1.64E-07 7.89E-07 1.09E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60088 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 2.58E-09 8.51E-09 1.41E-08 1.70E-08 1.92E-08 1.64E-09 1.58E-08 5.46E-09 8.52E-09 1.35E-08 9.79E-09 1.28E-08 2.37E-08 1.47E-07 1.57E-06 3.85E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60095 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 5.45E-09 8.40E-09 1.07E-08 9.53E-09 6.02E-09 5.91E-09 5.34E-09 1.51E-08 3.45E-09 1.01E-08 1.15E-08 6.82E-09 9.41E-09 1.82E-07 2.56E-07 2.12E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60102 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 7.79E-09 1.33E-08 4.18E-09 1.19E-08 1.25E-08 2.98E-09 1.67E-09 3.06E-09 2.44E-09 3.66E-08 8.67E-09 1.07E-07 1.48E-07 1.15E-06 1.02E-05 7.43E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60109 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 5.45E-09 8.40E-09 1.07E-08 9.53E-09 6.02E-09 5.91E-09 5.34E-09 1.51E-08 3.45E-09 1.01E-08 1.15E-08 6.82E-09 9.41E-09 1.82E-07 2.56E-07 2.12E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60116 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 4.18E-09 8.37E-09 1.25E-08 7.02E-09 8.38E-09 1.17E-08 2.51E-09 2.96E-09 6.60E-09 5.69E-09 6.79E-09 1.38E-08 2.06E-08 1.64E-07 7.91E-07 1.09E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60123 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 2.80E-09 9.88E-09 9.90E-09 9.70E-09 4.08E-09 7.11E-09 2.58E-09 4.23E-09 9.87E-09 5.39E-09 8.60E-09 5.89E-09 7.83E-09 8.70E-08 7.90E-08 2.61E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60130 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 4.09E-09 8.77E-09 1.20E-08 7.27E-09 8.22E-09 1.18E-08 2.51E-09 2.91E-09 6.48E-09 5.70E-09 6.65E-09 1.39E-08 2.07E-08 1.63E-07 7.88E-07 1.09E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60137 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 7.85E-09 6.27E-09 7.06E-09 6.29E-09 4.67E-09 9.19E-09 1.40E-09 1.70E-08 1.45E-08 8.91E-09 2.29E-08 8.14E-09 1.62E-08 1.32E-06 8.22E-07 5.67E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60144 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 3.55E-09 1.15E-08 9.93E-09 4.81E-09 1.78E-08 2.05E-09 1.48E-09 1.09E-08 3.57E-09 3.47E-08 6.35E-09 1.76E-08 1.42E-07 2.58E-07 3.02E-06 7.68E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60151 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 5.59E-09 8.20E-09 1.06E-08 9.42E-09 6.32E-09 6.00E-09 5.30E-09 1.50E-08 3.41E-09 1.01E-08 1.16E-08 6.79E-09 9.40E-09 1.84E-07 2.55E-07 2.12E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60158 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 2.77E-09 7.15E-09 1.48E-08 1.97E-08 1.40E-08 1.66E-09 1.57E-08 5.06E-09 8.62E-09 1.38E-08 1.60E-08 6.78E-09 2.38E-08 1.46E-07 7.81E-06 3.66E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60165 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 5.59E-09 8.20E-09 1.06E-08 9.42E-09 6.32E-09 6.00E-09 5.30E-09 1.50E-08 3.41E-09 1.01E-08 1.16E-08 6.79E-09 9.40E-09 1.84E-07 2.55E-07 2.12E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60172 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 4.18E-09 8.37E-09 1.25E-08 7.02E-09 8.38E-09 1.17E-08 2.51E-09 2.96E-09 6.60E-09 5.69E-09 6.79E-09 1.38E-08 2.06E-08 1.64E-07 7.91E-07 1.09E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60179 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 7.85E-09 6.27E-09 7.06E-09 6.29E-09 4.67E-09 9.19E-09 1.40E-09 1.70E-08 1.45E-08 8.91E-09 2.29E-08 8.14E-09 1.62E-08 1.32E-06 8.22E-07 5.67E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60186 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 4.09E-09 8.77E-09 1.20E-08 7.27E-09 8.22E-09 1.18E-08 2.51E-09 2.91E-09 6.48E-09 5.70E-09 6.65E-09 1.39E-08 2.07E-08 1.63E-07 7.88E-07 1.09E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60193 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 2.80E-09 9.88E-09 9.90E-09 9.70E-09 4.08E-09 7.11E-09 2.58E-09 4.23E-09 9.87E-09 5.39E-09 8.60E-09 5.89E-09 7.83E-09 8.70E-08 7.90E-08 2.61E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60200 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 2.21E-09 8.79E-09 7.88E-09 4.13E-09 2.01E-08 1.10E-08 4.45E-09 5.04E-09 1.04E-08 1.56E-08 2.36E-09 9.97E-09 1.11E-08 1.35E-07 1.18E-07 1.61E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60207 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 5.81E-09 6.91E-09 3.32E-09 6.17E-09 8.05E-09 2.20E-09 3.02E-09 6.29E-09 4.18E-09 8.86E-09 1.93E-08 3.82E-09 1.84E-08 1.12E-08 4.11E-07 2.43E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60214 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 6 -1053.7616143026 -2.796E-05 2.615E-01 2.324E-03 Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.986 0.419E-01 -0.320E-01 0.148E-02 0.250E-02 ITER STEP NUMBER 7 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 1.70E-11 1.28E-10 1.14E-10 3.32E-10 3.09E-10 7.69E-10 6.49E-11 4.32E-11 2.44E-10 8.30E-10 8.79E-10 7.85E-10 5.00E-10 5.69E-10 4.76E-08 4.84E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60319 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.73E-10 1.16E-10 1.29E-10 2.14E-10 2.02E-10 3.37E-10 1.03E-10 1.05E-10 1.10E-10 3.59E-10 1.79E-10 1.48E-10 4.93E-10 7.96E-10 7.95E-10 1.47E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60326 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.79E-10 1.62E-10 1.09E-10 2.49E-10 2.18E-10 2.59E-10 4.08E-10 1.41E-10 1.43E-10 3.65E-10 1.34E-10 1.24E-10 4.36E-10 4.44E-10 7.41E-09 8.46E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60333 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.73E-10 1.16E-10 1.29E-10 2.14E-10 2.02E-10 3.37E-10 1.03E-10 1.05E-10 1.10E-10 3.59E-10 1.79E-10 1.48E-10 4.93E-10 7.96E-10 7.95E-10 1.47E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60340 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 6.79E-11 2.51E-10 3.75E-10 2.08E-10 5.14E-10 3.26E-11 4.08E-10 6.93E-11 2.22E-10 5.25E-10 2.03E-10 3.55E-10 5.41E-10 9.25E-10 4.04E-09 6.20E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60347 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 1.80E-10 2.61E-10 4.06E-10 1.94E-10 2.29E-10 5.51E-11 1.15E-10 3.08E-10 1.86E-10 3.56E-10 5.96E-10 3.47E-10 6.63E-10 1.11E-09 4.24E-09 9.50E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60354 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 1.76E-10 2.62E-10 1.06E-10 2.08E-10 3.00E-10 2.73E-10 2.63E-10 1.49E-10 1.39E-10 4.99E-10 4.19E-10 6.36E-10 4.68E-10 3.29E-09 6.95E-09 3.11E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60361 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 9.49E-11 2.74E-10 1.54E-10 1.88E-10 1.80E-10 1.58E-10 7.04E-11 1.61E-10 9.38E-11 4.11E-10 5.63E-10 2.96E-10 3.40E-10 8.17E-10 4.47E-09 2.11E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60368 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 7.30E-11 4.35E-10 6.60E-10 2.81E-10 5.48E-10 3.04E-11 4.26E-10 7.03E-11 2.56E-10 4.40E-10 1.68E-10 2.98E-10 2.53E-10 3.65E-09 6.71E-07 1.58E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60375 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 1.37E-10 3.39E-10 4.66E-10 3.11E-10 1.01E-10 2.78E-11 1.77E-10 2.04E-10 1.06E-10 7.71E-10 1.31E-10 2.17E-10 3.18E-10 7.86E-09 1.37E-09 1.18E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60382 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 7.40E-11 4.10E-10 1.56E-10 2.45E-10 4.60E-10 1.94E-10 1.20E-10 9.86E-11 1.87E-10 2.37E-10 6.06E-10 2.06E-09 1.69E-08 1.95E-08 6.47E-06 1.45E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60389 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 1.37E-10 3.39E-10 4.66E-10 3.11E-10 1.01E-10 2.78E-11 1.77E-10 2.04E-10 1.06E-10 7.71E-10 1.31E-10 2.17E-10 3.18E-10 7.86E-09 1.37E-09 1.18E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60396 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 6.79E-11 2.51E-10 3.75E-10 2.08E-10 5.14E-10 3.26E-11 4.08E-10 6.93E-11 2.22E-10 5.25E-10 2.03E-10 3.55E-10 5.41E-10 9.25E-10 4.04E-09 6.20E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60403 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 9.49E-11 2.74E-10 1.54E-10 1.88E-10 1.80E-10 1.58E-10 7.04E-11 1.61E-10 9.38E-11 4.11E-10 5.63E-10 2.96E-10 3.40E-10 8.17E-10 4.47E-09 2.11E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60410 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 1.76E-10 2.62E-10 1.06E-10 2.08E-10 3.00E-10 2.73E-10 2.63E-10 1.49E-10 1.39E-10 4.99E-10 4.19E-10 6.36E-10 4.68E-10 3.29E-09 6.95E-09 3.11E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60417 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 1.80E-10 2.61E-10 4.06E-10 1.94E-10 2.29E-10 5.51E-11 1.15E-10 3.08E-10 1.86E-10 3.56E-10 5.96E-10 3.47E-10 6.63E-10 1.11E-09 4.24E-09 9.50E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60424 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 7.34E-11 3.33E-10 2.67E-10 1.71E-10 5.27E-10 3.40E-11 4.13E-10 6.45E-11 2.30E-10 5.00E-10 1.99E-10 3.63E-10 5.61E-10 1.41E-09 3.82E-09 6.63E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60431 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 1.88E-10 3.32E-10 3.05E-10 2.10E-10 2.20E-10 5.70E-11 1.14E-10 1.23E-10 1.19E-10 3.58E-10 6.04E-10 5.12E-10 5.17E-10 1.06E-09 4.54E-09 8.70E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60438 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 1.81E-10 2.64E-10 1.05E-10 2.11E-10 2.99E-10 2.73E-10 2.56E-10 1.51E-10 1.42E-10 4.67E-10 4.27E-10 6.30E-10 5.21E-10 3.27E-09 7.07E-09 3.12E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60445 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 9.65E-11 2.58E-10 1.34E-10 2.06E-10 1.87E-10 1.66E-10 7.26E-11 1.60E-10 9.73E-11 3.83E-10 5.46E-10 2.94E-10 3.42E-10 8.40E-10 4.63E-09 2.11E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60452 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 1.68E-10 2.71E-10 4.31E-10 1.73E-10 2.41E-10 5.28E-11 1.15E-10 2.95E-10 1.89E-10 3.51E-10 5.84E-10 3.53E-10 6.59E-10 1.16E-09 3.67E-09 1.04E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60459 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 6.37E-11 3.91E-10 2.57E-10 1.96E-10 5.38E-10 3.20E-11 4.03E-10 6.58E-11 2.17E-10 5.29E-10 2.06E-10 3.54E-10 5.20E-10 9.19E-10 4.08E-09 5.75E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60466 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 9.48E-11 2.87E-10 1.70E-10 1.63E-10 1.77E-10 1.51E-10 6.83E-11 1.61E-10 8.77E-11 4.01E-10 5.95E-10 2.99E-10 3.39E-10 7.82E-10 4.31E-09 2.11E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60473 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 1.67E-10 2.67E-10 9.07E-11 2.10E-10 2.91E-10 2.72E-10 2.70E-10 1.47E-10 1.34E-10 5.16E-10 4.03E-10 6.44E-10 4.18E-10 3.27E-09 7.01E-09 3.11E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60480 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 1.98E-10 2.24E-10 4.61E-10 1.88E-10 2.66E-10 3.84E-11 6.44E-11 1.44E-10 1.62E-10 1.90E-10 3.74E-10 3.09E-10 8.91E-10 1.35E-09 8.23E-08 1.67E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60487 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 5.36E-11 3.42E-10 5.53E-10 2.83E-10 8.14E-11 2.72E-11 2.45E-10 1.41E-10 1.88E-10 1.29E-10 5.01E-10 6.97E-10 2.95E-10 1.97E-09 1.26E-09 1.34E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60494 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.09E-10 2.07E-10 4.79E-10 1.77E-10 2.76E-10 3.83E-11 6.67E-11 1.46E-10 1.57E-10 1.86E-10 3.82E-10 2.94E-10 8.87E-10 1.39E-09 8.26E-08 1.67E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60501 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 7.11E-11 2.06E-10 2.60E-10 2.80E-10 1.68E-10 2.64E-10 1.58E-10 2.00E-10 1.10E-10 2.87E-10 2.80E-10 2.81E-10 4.93E-10 2.44E-08 6.45E-08 2.16E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60508 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 6.06E-11 3.32E-10 5.30E-10 2.33E-10 9.63E-11 2.70E-11 2.35E-10 1.33E-10 1.96E-10 1.42E-10 6.05E-10 6.99E-10 2.86E-10 1.79E-09 1.35E-09 1.34E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60515 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 2.25E-10 1.94E-10 4.67E-10 1.62E-10 3.20E-10 3.90E-11 6.66E-11 1.45E-10 1.52E-10 1.79E-10 3.31E-10 2.93E-10 8.88E-10 1.40E-09 8.28E-08 1.67E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60522 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 9.31E-11 2.33E-10 2.06E-10 2.30E-10 1.89E-10 2.70E-10 1.49E-10 1.75E-10 1.16E-10 3.04E-10 2.89E-10 2.82E-10 4.84E-10 2.55E-08 6.47E-08 2.16E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60529 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.15E-10 2.09E-10 4.45E-10 1.74E-10 3.13E-10 3.93E-11 6.43E-11 1.43E-10 1.57E-10 1.83E-10 3.33E-10 3.05E-10 8.91E-10 1.36E-09 8.25E-08 1.67E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60536 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 8.00E-11 4.32E-10 6.28E-10 4.51E-10 4.26E-10 3.13E-11 4.15E-10 8.29E-11 2.48E-10 4.32E-10 2.05E-10 2.63E-10 2.54E-10 3.53E-09 1.67E-07 1.64E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60543 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 1.43E-10 3.29E-10 4.53E-10 3.09E-10 1.10E-10 2.78E-11 1.83E-10 2.05E-10 1.06E-10 7.46E-10 1.32E-10 2.13E-10 3.20E-10 7.94E-09 1.37E-09 1.18E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60550 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 7.86E-11 3.44E-10 1.76E-10 4.15E-10 3.25E-10 1.98E-10 1.20E-10 9.77E-11 3.87E-10 2.13E-10 6.06E-10 6.23E-09 1.07E-08 2.09E-08 6.46E-06 1.45E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60557 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 1.43E-10 3.29E-10 4.53E-10 3.09E-10 1.10E-10 2.78E-11 1.83E-10 2.05E-10 1.06E-10 7.46E-10 1.32E-10 2.13E-10 3.20E-10 7.94E-09 1.37E-09 1.18E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60564 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.01E-10 2.24E-10 4.42E-10 1.86E-10 2.87E-10 3.89E-11 6.32E-11 1.42E-10 1.62E-10 1.88E-10 3.46E-10 3.15E-10 8.92E-10 1.34E-09 8.22E-08 1.67E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60571 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 5.75E-11 3.35E-10 5.39E-10 2.59E-10 9.00E-11 2.77E-11 2.39E-10 1.37E-10 1.92E-10 1.35E-10 5.58E-10 6.98E-10 2.91E-10 1.89E-09 1.31E-09 1.34E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60578 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 2.21E-10 1.92E-10 4.81E-10 1.63E-10 3.04E-10 3.87E-11 6.78E-11 1.47E-10 1.53E-10 1.81E-10 3.54E-10 2.88E-10 8.85E-10 1.42E-09 8.28E-08 1.67E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60585 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 8.11E-11 2.18E-10 2.36E-10 2.58E-10 1.77E-10 2.67E-10 1.54E-10 1.88E-10 1.14E-10 3.01E-10 2.85E-10 2.81E-10 4.89E-10 2.49E-08 6.46E-08 2.16E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60592 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 9.32E-11 4.84E-10 1.36E-10 1.91E-10 4.39E-10 1.96E-10 1.77E-10 1.63E-10 1.51E-10 2.09E-10 3.47E-10 4.77E-09 5.00E-09 6.61E-09 1.44E-06 1.17E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60599 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 1.29E-10 3.53E-10 4.73E-10 3.20E-10 8.68E-11 2.79E-11 1.69E-10 2.03E-10 1.05E-10 7.77E-10 1.30E-10 2.21E-10 3.17E-10 7.79E-09 1.20E-09 1.17E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60606 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 6.71E-11 4.66E-10 6.59E-10 6.10E-10 2.26E-10 3.02E-11 4.39E-10 6.43E-11 2.50E-10 4.26E-10 2.98E-10 1.69E-10 2.52E-10 3.79E-09 6.71E-07 1.58E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60613 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 1.29E-10 3.53E-10 4.73E-10 3.20E-10 8.68E-11 2.79E-11 1.69E-10 2.03E-10 1.05E-10 7.77E-10 1.30E-10 2.21E-10 3.17E-10 7.79E-09 1.20E-09 1.17E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60620 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.01E-10 2.24E-10 4.42E-10 1.86E-10 2.87E-10 3.89E-11 6.32E-11 1.42E-10 1.62E-10 1.88E-10 3.46E-10 3.15E-10 8.92E-10 1.34E-09 8.22E-08 1.67E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60627 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 8.11E-11 2.18E-10 2.36E-10 2.58E-10 1.77E-10 2.67E-10 1.54E-10 1.88E-10 1.14E-10 3.01E-10 2.85E-10 2.81E-10 4.89E-10 2.49E-08 6.46E-08 2.16E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60634 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 2.21E-10 1.92E-10 4.81E-10 1.63E-10 3.04E-10 3.87E-11 6.78E-11 1.47E-10 1.53E-10 1.81E-10 3.54E-10 2.88E-10 8.85E-10 1.42E-09 8.28E-08 1.67E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60641 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 5.75E-11 3.35E-10 5.39E-10 2.59E-10 9.00E-11 2.77E-11 2.39E-10 1.37E-10 1.92E-10 1.35E-10 5.58E-10 6.98E-10 2.91E-10 1.89E-09 1.31E-09 1.34E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60648 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 7.34E-11 3.33E-10 2.67E-10 1.71E-10 5.27E-10 3.40E-11 4.13E-10 6.45E-11 2.30E-10 5.00E-10 1.99E-10 3.63E-10 5.61E-10 1.41E-09 3.82E-09 6.63E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60655 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 9.65E-11 2.58E-10 1.34E-10 2.06E-10 1.87E-10 1.66E-10 7.26E-11 1.60E-10 9.73E-11 3.83E-10 5.46E-10 2.94E-10 3.42E-10 8.40E-10 4.63E-09 2.11E-01 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60662 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 7 -1053.7616155323 -1.230E-06 2.106E-01 3.896E-05 Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.07 -0.432E-01 -0.302E-01 0.569E-02 -0.314E-03 ITER STEP NUMBER 8 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 2.02E-12 2.72E-12 2.33E-12 3.41E-12 7.07E-12 1.10E-11 1.40E-12 1.58E-12 3.70E-12 2.57E-12 1.16E-12 1.10E-11 6.08E-12 8.63E-12 1.84E-10 2.63E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60767 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 2.41E-12 3.32E-12 2.44E-12 4.04E-12 2.55E-12 5.66E-13 2.39E-12 1.67E-12 1.82E-12 8.81E-12 6.21E-12 9.70E-12 8.69E-12 6.15E-12 6.13E-12 1.84E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60774 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.41E-12 1.86E-12 4.74E-12 8.46E-12 5.98E-12 1.22E-12 3.63E-12 4.57E-12 4.57E-12 5.35E-12 4.78E-12 5.16E-12 2.40E-11 2.57E-11 2.59E-10 2.87E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60781 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 2.41E-12 3.32E-12 2.44E-12 4.04E-12 2.55E-12 5.66E-13 2.39E-12 1.67E-12 1.82E-12 8.81E-12 6.21E-12 9.70E-12 8.69E-12 6.15E-12 6.13E-12 1.84E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60788 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.30E-12 4.10E-12 6.14E-12 2.50E-12 9.16E-12 3.92E-12 1.84E-12 2.07E-12 3.54E-12 1.06E-11 7.73E-12 2.77E-12 2.58E-12 2.72E-11 4.95E-11 1.55E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60795 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 3.13E-12 3.30E-12 6.18E-12 4.07E-12 3.09E-12 3.52E-12 2.28E-12 6.01E-12 3.22E-12 9.00E-12 4.85E-12 8.66E-12 3.98E-12 6.23E-12 3.15E-11 9.38E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60802 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 3.19E-12 5.44E-12 3.16E-12 2.44E-12 6.84E-12 7.06E-13 4.43E-12 2.56E-12 4.54E-12 2.42E-12 4.27E-12 6.04E-12 1.86E-12 1.53E-10 1.63E-10 7.06E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60809 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 2.03E-12 5.68E-12 2.82E-12 4.19E-12 4.16E-12 4.32E-12 1.30E-12 2.37E-12 1.96E-12 3.31E-12 7.31E-12 8.95E-12 4.31E-12 1.26E-11 1.83E-10 3.40E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60816 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 6.89E-13 4.98E-12 8.72E-12 4.77E-12 8.18E-12 5.74E-13 4.43E-12 2.20E-12 4.18E-12 8.09E-12 1.28E-11 5.47E-12 1.90E-11 5.56E-11 9.71E-08 4.08E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60823 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 3.44E-12 3.56E-12 4.88E-12 4.20E-12 3.78E-12 2.04E-12 1.44E-12 2.20E-12 2.05E-12 9.10E-12 2.54E-12 2.57E-12 1.46E-11 1.02E-10 8.10E-11 5.74E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60830 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 2.72E-12 4.14E-12 4.20E-12 2.73E-12 9.48E-12 3.12E-12 1.12E-12 1.41E-12 4.29E-12 3.45E-12 4.24E-12 4.14E-11 3.60E-10 9.30E-10 8.94E-08 6.96E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60837 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 3.44E-12 3.56E-12 4.88E-12 4.20E-12 3.78E-12 2.04E-12 1.44E-12 2.20E-12 2.05E-12 9.10E-12 2.54E-12 2.57E-12 1.46E-11 1.02E-10 8.10E-11 5.74E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60844 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.30E-12 4.10E-12 6.14E-12 2.50E-12 9.16E-12 3.92E-12 1.84E-12 2.07E-12 3.54E-12 1.06E-11 7.73E-12 2.77E-12 2.58E-12 2.72E-11 4.95E-11 1.55E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60851 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 2.03E-12 5.68E-12 2.82E-12 4.19E-12 4.16E-12 4.32E-12 1.30E-12 2.37E-12 1.96E-12 3.31E-12 7.31E-12 8.95E-12 4.31E-12 1.26E-11 1.83E-10 3.40E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60858 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 3.19E-12 5.44E-12 3.16E-12 2.44E-12 6.84E-12 7.06E-13 4.43E-12 2.56E-12 4.54E-12 2.42E-12 4.27E-12 6.04E-12 1.86E-12 1.53E-10 1.63E-10 7.06E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60865 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 3.13E-12 3.30E-12 6.18E-12 4.07E-12 3.09E-12 3.52E-12 2.28E-12 6.01E-12 3.22E-12 9.00E-12 4.85E-12 8.66E-12 3.98E-12 6.23E-12 3.15E-11 9.38E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60872 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 1.25E-12 5.75E-12 4.18E-12 2.85E-12 1.05E-11 4.68E-13 2.04E-12 2.06E-12 3.53E-12 8.71E-12 7.22E-12 2.89E-12 2.37E-12 3.84E-11 4.91E-11 1.30E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60879 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 2.02E-12 6.16E-12 6.31E-12 2.34E-12 3.53E-12 3.40E-12 2.41E-12 2.55E-12 2.60E-12 7.18E-12 4.67E-12 2.51E-12 2.52E-12 5.11E-12 3.14E-11 1.04E-10 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60886 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 2.14E-12 7.13E-12 2.18E-12 3.43E-12 5.00E-12 6.95E-13 4.81E-12 2.69E-12 4.41E-12 2.33E-12 3.78E-12 5.68E-12 1.25E-11 1.47E-10 1.64E-10 7.07E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60893 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 2.21E-12 5.88E-12 3.13E-12 2.16E-12 4.34E-12 5.35E-13 1.33E-12 2.44E-12 1.84E-12 3.25E-12 7.28E-12 9.86E-12 3.83E-12 1.26E-11 1.73E-10 3.40E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60900 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 3.25E-12 2.19E-12 5.64E-12 4.16E-12 3.71E-12 3.42E-12 2.13E-12 4.94E-12 3.09E-12 1.02E-11 4.82E-12 8.03E-12 4.10E-12 7.58E-12 3.02E-11 8.26E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60907 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 1.92E-12 4.32E-12 2.45E-12 2.64E-12 8.42E-12 4.48E-13 8.22E-12 1.83E-12 3.67E-12 1.08E-11 7.02E-12 2.55E-12 2.80E-12 2.63E-11 4.85E-11 1.91E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60914 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 2.33E-12 4.24E-12 1.47E-12 4.06E-12 5.81E-12 7.35E-13 1.17E-12 2.34E-12 1.82E-12 3.32E-12 7.11E-12 6.45E-12 4.88E-12 9.04E-12 1.93E-10 3.40E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60921 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 3.12E-12 6.60E-12 3.47E-12 3.26E-12 5.08E-12 6.82E-13 3.96E-12 2.45E-12 3.60E-12 2.30E-12 4.07E-12 6.58E-12 1.60E-12 1.60E-10 1.58E-10 7.04E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60928 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 3.03E-12 3.42E-12 8.42E-12 2.63E-12 6.33E-12 2.84E-12 4.30E-12 2.76E-12 3.24E-12 1.24E-11 2.90E-12 9.61E-12 7.61E-12 8.78E-11 2.37E-09 4.74E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60935 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 1.63E-12 4.84E-12 7.41E-12 2.76E-12 3.10E-12 2.64E-12 1.75E-12 2.52E-12 3.50E-12 1.16E-11 3.92E-12 2.81E-12 1.24E-11 1.75E-11 4.68E-11 4.23E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60942 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 2.84E-12 4.10E-12 6.20E-12 3.47E-12 6.73E-12 3.35E-12 3.90E-12 2.71E-12 3.47E-12 1.13E-11 2.64E-12 1.09E-11 6.90E-12 8.55E-11 2.33E-09 4.74E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60949 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 2.59E-12 4.87E-12 2.16E-12 2.51E-12 3.13E-12 6.47E-13 3.65E-12 2.68E-12 1.67E-12 3.28E-12 6.40E-12 2.98E-12 3.05E-12 1.82E-09 3.56E-09 5.61E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60956 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 1.08E-12 5.06E-12 9.25E-12 4.83E-12 2.42E-12 2.58E-12 2.04E-12 2.58E-12 3.05E-12 3.08E-12 3.89E-12 3.98E-12 2.20E-12 2.03E-11 2.74E-11 4.23E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60963 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 1.53E-12 4.97E-12 7.73E-12 4.57E-12 3.13E-12 2.65E-12 4.94E-12 2.59E-12 3.69E-12 8.86E-12 2.92E-12 1.16E-11 6.21E-12 8.53E-11 2.29E-09 4.74E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60970 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 2.26E-12 2.73E-12 4.40E-12 5.15E-12 3.45E-12 5.38E-13 5.67E-13 3.23E-12 7.41E-12 2.88E-12 6.84E-12 4.09E-12 1.69E-12 1.74E-09 3.54E-09 5.60E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60977 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 2.13E-12 3.84E-12 8.07E-12 4.07E-12 3.61E-12 3.05E-12 4.99E-12 2.67E-12 3.41E-12 1.04E-11 3.02E-12 1.04E-11 6.77E-12 8.85E-11 2.33E-09 4.74E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60984 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 6.38E-13 5.89E-12 7.51E-12 4.36E-12 9.31E-12 4.87E-13 4.78E-12 2.67E-12 3.90E-12 6.36E-12 3.16E-12 4.85E-12 1.80E-11 5.80E-11 1.38E-08 4.28E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60991 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 2.37E-12 4.49E-12 3.76E-12 5.45E-12 2.33E-12 2.34E-12 1.58E-12 2.31E-12 2.02E-12 8.46E-12 2.49E-12 2.43E-12 1.52E-11 9.59E-11 8.34E-11 5.74E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 60998 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 1.77E-12 1.03E-11 1.91E-12 3.15E-12 6.09E-12 2.91E-12 1.38E-12 3.48E-12 3.62E-12 8.52E-12 3.79E-12 1.90E-10 2.24E-10 9.34E-10 8.89E-08 6.96E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61005 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 2.37E-12 4.49E-12 3.76E-12 5.45E-12 2.33E-12 2.34E-12 1.58E-12 2.31E-12 2.02E-12 8.46E-12 2.49E-12 2.43E-12 1.52E-11 9.59E-11 8.34E-11 5.74E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61012 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.67E-12 2.92E-12 8.27E-12 2.95E-12 5.78E-12 3.17E-12 4.74E-12 2.74E-12 3.20E-12 1.18E-11 3.06E-12 9.34E-12 7.51E-12 8.88E-11 2.37E-09 4.74E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61019 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 1.50E-12 4.05E-12 7.39E-12 4.46E-12 3.09E-12 3.07E-12 1.87E-12 2.58E-12 3.28E-12 2.71E-12 3.98E-12 3.33E-12 2.05E-12 1.89E-11 3.55E-11 4.23E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61026 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 1.89E-12 4.68E-12 5.77E-12 4.29E-12 5.62E-12 3.37E-12 4.30E-12 2.60E-12 3.71E-12 8.95E-12 2.69E-12 1.22E-11 6.27E-12 8.33E-11 2.29E-09 4.74E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61033 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 2.15E-12 3.39E-12 4.33E-12 4.70E-12 2.76E-12 5.83E-13 5.26E-13 2.96E-12 7.84E-12 3.18E-12 6.65E-12 3.61E-12 2.29E-12 1.78E-09 3.55E-09 5.61E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61040 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.87E-12 1.52E-12 4.97E-12 5.15E-12 1.12E-11 3.89E-13 6.17E-13 2.17E-12 2.60E-12 9.06E-12 1.33E-11 2.96E-11 2.04E-10 3.14E-10 2.51E-08 6.51E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61047 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 3.41E-12 4.39E-12 3.03E-12 4.84E-12 3.94E-12 2.34E-12 1.26E-12 2.07E-12 1.75E-12 8.06E-12 2.55E-12 2.78E-12 1.23E-11 1.09E-10 7.44E-11 5.75E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61054 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 1.63E-12 3.06E-12 7.62E-12 6.80E-12 5.61E-12 8.22E-13 4.49E-12 2.02E-12 4.39E-12 7.86E-12 5.46E-12 1.18E-11 1.98E-11 5.37E-11 9.72E-08 4.08E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61061 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 3.41E-12 4.39E-12 3.03E-12 4.84E-12 3.94E-12 2.34E-12 1.26E-12 2.07E-12 1.75E-12 8.06E-12 2.55E-12 2.78E-12 1.23E-11 1.09E-10 7.44E-11 5.75E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61068 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.67E-12 2.92E-12 8.27E-12 2.95E-12 5.78E-12 3.17E-12 4.74E-12 2.74E-12 3.20E-12 1.18E-11 3.06E-12 9.34E-12 7.51E-12 8.88E-11 2.37E-09 4.74E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61075 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 2.15E-12 3.39E-12 4.33E-12 4.70E-12 2.76E-12 5.83E-13 5.26E-13 2.96E-12 7.84E-12 3.18E-12 6.65E-12 3.61E-12 2.29E-12 1.78E-09 3.55E-09 5.61E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61082 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 1.89E-12 4.68E-12 5.77E-12 4.29E-12 5.62E-12 3.37E-12 4.30E-12 2.60E-12 3.71E-12 8.95E-12 2.69E-12 1.22E-11 6.27E-12 8.33E-11 2.29E-09 4.74E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61089 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 1.50E-12 4.05E-12 7.39E-12 4.46E-12 3.09E-12 3.07E-12 1.87E-12 2.58E-12 3.28E-12 2.71E-12 3.98E-12 3.33E-12 2.05E-12 1.89E-11 3.55E-11 4.23E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61096 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 1.25E-12 5.75E-12 4.18E-12 2.85E-12 1.05E-11 4.68E-13 2.04E-12 2.06E-12 3.53E-12 8.71E-12 7.22E-12 2.89E-12 2.37E-12 3.84E-11 4.91E-11 1.30E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61103 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 2.21E-12 5.88E-12 3.13E-12 2.16E-12 4.34E-12 5.35E-13 1.33E-12 2.44E-12 1.84E-12 3.25E-12 7.28E-12 9.86E-12 3.83E-12 1.26E-11 1.73E-10 3.40E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61110 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 8 -1053.7616155499 -1.765E-08 4.231E-02 1.021E-06 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.977 0.427E-01 -0.172E-01 -0.311E-02 0.830E-03 ITER STEP NUMBER 9 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 9.42E-14 6.66E-13 3.08E-13 9.37E-13 6.52E-13 2.34E-13 7.33E-14 5.79E-14 6.00E-14 1.31E-13 2.83E-14 3.66E-14 6.67E-14 4.51E-13 1.34E-11 2.08E-11 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61215 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.96E-13 6.79E-13 6.81E-13 1.17E-12 2.85E-13 1.76E-13 1.74E-13 1.17E-13 8.49E-14 1.07E-13 5.84E-14 3.09E-14 1.16E-13 2.09E-13 1.82E-13 4.94E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61222 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 1.29E-13 8.80E-13 6.00E-13 2.21E-12 4.42E-13 4.30E-14 1.81E-13 3.40E-14 1.10E-13 3.36E-13 4.42E-14 4.04E-14 7.20E-13 1.42E-12 5.73E-12 8.18E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61229 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.96E-13 6.79E-13 6.81E-13 1.17E-12 2.85E-13 1.76E-13 1.74E-13 1.17E-13 8.49E-14 1.07E-13 5.84E-14 3.09E-14 1.16E-13 2.09E-13 1.82E-13 4.94E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61236 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.20E-13 7.58E-13 8.00E-13 1.37E-12 2.30E-13 2.17E-13 2.31E-13 8.34E-14 1.07E-13 9.42E-14 6.01E-14 6.96E-14 1.34E-13 4.53E-13 1.24E-12 4.10E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61243 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 4.66E-13 7.79E-13 1.89E-13 8.33E-13 4.59E-13 2.56E-13 4.13E-14 1.28E-13 8.16E-14 2.43E-13 1.05E-13 5.36E-14 6.40E-14 1.58E-13 1.54E-12 1.73E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61250 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 5.09E-13 3.60E-13 8.35E-13 2.48E-13 1.30E-12 1.51E-13 2.17E-13 9.04E-14 1.54E-13 6.82E-14 7.27E-14 7.75E-14 1.18E-13 2.25E-12 5.24E-12 5.95E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61257 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 1.63E-13 8.98E-13 7.02E-13 9.33E-13 2.47E-13 1.69E-13 2.21E-13 7.63E-14 9.85E-14 8.61E-14 8.23E-14 4.64E-14 1.06E-13 1.53E-13 2.60E-12 3.09E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61264 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 8.21E-14 8.54E-13 7.69E-13 2.21E-12 2.82E-13 8.24E-14 2.72E-13 6.92E-14 1.13E-13 9.54E-14 8.18E-14 1.03E-13 4.01E-13 1.09E-12 8.62E-09 1.76E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61271 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 4.94E-13 3.12E-13 9.11E-13 2.97E-13 1.06E-12 1.60E-13 4.51E-14 8.72E-14 7.63E-14 8.70E-14 7.45E-14 5.13E-14 6.19E-14 3.52E-12 3.58E-12 3.54E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61278 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 4.81E-13 4.34E-13 7.10E-13 1.99E-12 2.29E-13 1.08E-13 8.46E-14 8.28E-14 7.92E-14 1.33E-13 2.48E-13 1.49E-12 1.49E-11 1.01E-11 5.94E-08 1.35E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61285 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 4.94E-13 3.12E-13 9.11E-13 2.97E-13 1.06E-12 1.60E-13 4.51E-14 8.72E-14 7.63E-14 8.70E-14 7.45E-14 5.13E-14 6.19E-14 3.52E-12 3.58E-12 3.54E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61292 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.20E-13 7.58E-13 8.00E-13 1.37E-12 2.30E-13 2.17E-13 2.31E-13 8.34E-14 1.07E-13 9.42E-14 6.01E-14 6.96E-14 1.34E-13 4.53E-13 1.24E-12 4.10E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61299 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 1.63E-13 8.98E-13 7.02E-13 9.33E-13 2.47E-13 1.69E-13 2.21E-13 7.63E-14 9.85E-14 8.61E-14 8.23E-14 4.64E-14 1.06E-13 1.53E-13 2.60E-12 3.09E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61306 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 5.09E-13 3.60E-13 8.35E-13 2.48E-13 1.30E-12 1.51E-13 2.17E-13 9.04E-14 1.54E-13 6.82E-14 7.27E-14 7.75E-14 1.18E-13 2.25E-12 5.24E-12 5.95E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61313 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 4.66E-13 7.79E-13 1.89E-13 8.33E-13 4.59E-13 2.56E-13 4.13E-14 1.28E-13 8.16E-14 2.43E-13 1.05E-13 5.36E-14 6.40E-14 1.58E-13 1.54E-12 1.73E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61320 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 2.50E-13 4.18E-13 2.36E-13 8.24E-13 6.60E-13 2.90E-13 1.56E-13 6.53E-14 1.23E-13 7.54E-14 2.50E-14 7.57E-14 1.14E-13 6.26E-13 1.07E-12 5.35E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61327 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 3.53E-13 8.15E-13 3.83E-13 6.71E-13 6.46E-13 2.22E-13 4.55E-14 8.38E-14 7.45E-14 5.38E-14 1.07E-13 3.60E-14 4.84E-14 1.60E-13 1.61E-12 1.77E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61334 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 3.56E-13 7.98E-13 7.87E-13 6.44E-13 6.42E-13 1.32E-13 1.30E-13 1.15E-13 8.93E-14 2.11E-13 5.85E-14 8.14E-14 1.11E-13 2.65E-12 5.62E-12 5.96E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61341 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 2.45E-13 6.17E-13 4.59E-13 6.63E-13 6.78E-13 2.29E-13 1.74E-13 7.04E-14 6.42E-14 7.89E-14 7.01E-14 9.79E-14 1.63E-13 1.19E-13 3.59E-12 3.09E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61348 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 2.09E-13 8.04E-13 6.91E-13 3.77E-13 6.46E-13 2.79E-13 1.93E-13 1.20E-13 1.11E-13 1.20E-13 1.11E-13 4.96E-14 7.85E-14 2.04E-13 1.48E-12 2.78E-12 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61355 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 2.19E-13 5.66E-13 4.00E-13 9.79E-13 8.04E-13 2.84E-13 3.38E-13 6.64E-14 8.33E-14 6.97E-14 4.07E-14 7.10E-14 1.46E-13 4.07E-13 1.19E-12 2.55E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61362 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 2.55E-13 7.06E-13 6.21E-13 3.94E-13 4.64E-13 1.68E-13 1.32E-13 1.12E-13 7.95E-14 7.33E-14 5.43E-14 1.80E-14 8.82E-14 1.06E-13 1.51E-12 3.09E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61369 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 2.76E-13 9.39E-13 6.33E-13 6.44E-13 5.73E-13 1.36E-13 5.69E-14 8.11E-14 3.08E-14 6.47E-14 8.48E-14 1.19E-13 7.75E-14 1.79E-12 5.29E-12 5.93E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61376 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 2.23E-13 8.71E-13 7.82E-13 6.64E-13 3.29E-13 1.61E-13 2.55E-13 7.53E-14 1.16E-13 5.01E-14 1.09E-13 1.23E-13 1.35E-13 3.88E-13 2.61E-10 7.91E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61383 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 1.89E-13 6.82E-13 6.80E-13 7.14E-13 4.17E-13 2.20E-13 2.64E-13 6.26E-14 8.65E-14 6.87E-14 8.50E-14 9.98E-14 1.39E-13 6.99E-13 6.15E-13 2.28E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61390 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 3.55E-13 6.71E-13 5.25E-13 6.69E-13 6.02E-13 2.26E-13 2.45E-13 8.31E-14 8.33E-14 2.20E-13 1.19E-13 9.45E-14 9.96E-14 7.81E-13 2.63E-10 7.91E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61397 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 3.34E-13 5.36E-13 7.29E-13 7.37E-13 6.35E-13 1.49E-13 2.03E-13 7.70E-14 6.03E-14 5.65E-14 5.47E-14 1.30E-13 3.91E-14 2.13E-11 2.93E-10 2.49E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61404 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 2.26E-13 6.39E-13 6.64E-13 3.83E-13 4.50E-13 2.03E-13 1.19E-13 5.80E-14 1.29E-13 5.75E-14 4.16E-14 9.12E-14 6.59E-14 3.73E-13 1.24E-12 2.28E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61411 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 3.69E-13 6.51E-13 9.32E-13 5.48E-13 6.25E-13 1.67E-13 2.62E-13 8.68E-14 8.95E-14 3.00E-13 1.66E-13 9.96E-14 1.20E-13 1.05E-12 2.60E-10 7.91E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61418 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 3.60E-13 6.92E-13 3.93E-13 5.28E-13 6.37E-13 1.59E-13 1.10E-13 8.87E-14 1.05E-13 2.17E-13 4.13E-14 6.20E-14 1.92E-13 3.91E-11 3.07E-10 2.49E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61425 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 3.76E-13 6.60E-13 4.31E-13 6.45E-13 7.68E-13 2.69E-13 1.88E-13 6.37E-14 8.33E-14 4.87E-14 1.10E-13 1.26E-13 1.38E-13 9.40E-13 2.59E-10 7.91E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61432 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 2.32E-13 5.13E-13 2.55E-13 1.20E-12 5.72E-13 8.49E-14 1.42E-13 6.92E-14 1.15E-13 8.99E-14 5.68E-14 9.58E-14 4.70E-13 1.92E-12 2.94E-09 1.82E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61439 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 3.17E-13 6.80E-13 3.79E-13 6.53E-13 9.51E-13 2.36E-13 1.54E-13 8.05E-14 6.17E-14 6.00E-14 6.62E-14 6.46E-14 3.17E-14 3.38E-12 2.76E-12 3.54E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61446 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 3.72E-13 1.07E-12 5.88E-13 1.86E-12 4.93E-13 9.12E-14 2.10E-13 5.89E-14 9.79E-14 9.51E-14 2.77E-13 6.35E-12 8.62E-12 1.37E-11 5.79E-08 1.35E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61453 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 3.17E-13 6.80E-13 3.79E-13 6.53E-13 9.51E-13 2.36E-13 1.54E-13 8.05E-14 6.17E-14 6.00E-14 6.62E-14 6.46E-14 3.17E-14 3.38E-12 2.76E-12 3.54E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61460 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 2.18E-13 7.44E-13 3.43E-13 6.26E-13 8.08E-13 2.88E-13 2.07E-13 4.96E-14 1.22E-13 5.50E-14 9.63E-14 1.40E-13 1.57E-13 5.58E-13 2.59E-10 7.91E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61467 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 2.70E-13 3.06E-13 2.03E-13 7.89E-13 5.87E-13 3.32E-13 1.71E-13 6.62E-14 8.90E-14 4.92E-14 5.90E-14 7.74E-14 1.15E-13 5.31E-13 9.58E-13 2.28E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61474 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 3.38E-13 5.42E-13 5.95E-13 5.31E-13 9.35E-13 2.47E-13 4.98E-14 8.16E-14 8.42E-14 2.21E-13 1.59E-13 7.66E-14 1.06E-13 1.12E-12 2.62E-10 7.91E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61481 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 2.34E-13 4.45E-13 9.34E-13 9.78E-13 4.32E-13 1.32E-13 1.78E-13 6.98E-14 1.00E-13 5.45E-14 5.20E-14 1.27E-13 1.22E-13 2.87E-11 3.00E-10 2.49E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61488 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 2.29E-13 1.89E-12 4.69E-13 9.20E-13 6.43E-13 8.31E-14 2.01E-13 1.06E-13 8.87E-14 3.82E-13 7.99E-14 2.10E-12 5.95E-12 5.75E-12 1.09E-08 1.09E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61495 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 2.51E-13 6.68E-13 4.67E-13 7.26E-13 6.26E-13 2.52E-13 1.68E-13 7.86E-14 5.75E-14 8.77E-14 6.21E-14 5.60E-14 4.57E-14 2.59E-12 4.30E-12 3.53E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61502 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 2.27E-13 7.27E-13 3.32E-13 1.23E-12 9.07E-13 8.17E-14 2.95E-13 4.89E-14 9.78E-14 3.46E-13 8.82E-14 7.40E-14 3.55E-13 7.28E-13 8.67E-09 1.75E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61509 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 2.51E-13 6.68E-13 4.67E-13 7.26E-13 6.26E-13 2.52E-13 1.68E-13 7.86E-14 5.75E-14 8.77E-14 6.21E-14 5.60E-14 4.57E-14 2.59E-12 4.30E-12 3.53E-06 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61516 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 2.18E-13 7.44E-13 3.43E-13 6.26E-13 8.08E-13 2.88E-13 2.07E-13 4.96E-14 1.22E-13 5.50E-14 9.63E-14 1.40E-13 1.57E-13 5.58E-13 2.59E-10 7.91E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61523 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 2.34E-13 4.45E-13 9.34E-13 9.78E-13 4.32E-13 1.32E-13 1.78E-13 6.98E-14 1.00E-13 5.45E-14 5.20E-14 1.27E-13 1.22E-13 2.87E-11 3.00E-10 2.49E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61530 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 3.38E-13 5.42E-13 5.95E-13 5.31E-13 9.35E-13 2.47E-13 4.98E-14 8.16E-14 8.42E-14 2.21E-13 1.59E-13 7.66E-14 1.06E-13 1.12E-12 2.62E-10 7.91E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61537 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 2.70E-13 3.06E-13 2.03E-13 7.89E-13 5.87E-13 3.32E-13 1.71E-13 6.62E-14 8.90E-14 4.92E-14 5.90E-14 7.74E-14 1.15E-13 5.31E-13 9.58E-13 2.28E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61544 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 2.50E-13 4.18E-13 2.36E-13 8.24E-13 6.60E-13 2.90E-13 1.56E-13 6.53E-14 1.23E-13 7.54E-14 2.50E-14 7.57E-14 1.14E-13 6.26E-13 1.07E-12 5.35E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61551 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 2.45E-13 6.17E-13 4.59E-13 6.63E-13 6.78E-13 2.29E-13 1.74E-13 7.04E-14 6.42E-14 7.89E-14 7.01E-14 9.79E-14 1.63E-13 1.19E-13 3.59E-12 3.09E-02 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61558 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 9 -1053.7616155505 -6.162E-10 3.094E-02 1.606E-07 Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.787 0.258 -0.439E-01 -0.144E-02 0.576E-03 ITER STEP NUMBER 10 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: 6.71E-15 8.39E-14 4.76E-14 8.73E-14 9.35E-14 2.88E-14 5.81E-15 5.99E-15 5.40E-15 1.42E-14 9.53E-15 2.16E-15 9.38E-15 4.94E-14 2.01E-13 3.67E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61663 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: 1.52E-14 9.05E-14 9.95E-14 1.52E-13 3.09E-14 1.54E-14 1.57E-14 9.42E-15 8.12E-15 1.16E-14 6.13E-15 2.08E-15 1.05E-14 8.77E-15 4.90E-15 3.36E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61670 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: 8.75E-15 8.94E-14 1.02E-13 2.77E-13 4.46E-14 7.70E-15 1.99E-14 7.72E-15 8.58E-15 9.13E-15 2.59E-15 6.67E-15 3.72E-14 1.30E-13 4.09E-13 3.94E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61677 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: 1.52E-14 9.05E-14 9.95E-14 1.52E-13 3.09E-14 1.54E-14 1.57E-14 9.42E-15 8.12E-15 1.16E-14 6.13E-15 2.08E-15 1.05E-14 8.77E-15 4.90E-15 3.36E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61684 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: 1.45E-14 9.35E-14 1.00E-13 1.54E-13 4.53E-14 1.68E-14 1.97E-14 7.97E-15 8.33E-15 9.41E-15 6.32E-15 2.56E-15 9.70E-15 6.86E-15 3.32E-14 2.76E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61691 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: 6.00E-14 9.41E-14 2.26E-14 1.08E-13 5.62E-14 2.44E-14 5.00E-15 7.68E-15 3.97E-15 1.73E-14 8.66E-15 3.51E-15 1.88E-15 9.93E-15 2.23E-14 1.31E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61698 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: 6.37E-14 3.28E-14 1.18E-13 1.76E-14 1.54E-13 1.42E-14 2.38E-14 5.00E-15 1.11E-14 7.00E-15 8.71E-15 4.97E-15 1.19E-14 6.43E-14 1.59E-13 1.35E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61705 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: 1.49E-14 1.17E-13 9.83E-14 1.26E-13 1.91E-14 9.85E-15 2.16E-14 3.72E-15 1.00E-14 8.93E-15 8.95E-15 1.29E-14 4.18E-15 1.58E-14 1.18E-13 4.95E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61712 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: 9.59E-15 1.08E-13 8.81E-14 2.61E-13 6.98E-14 8.20E-15 2.30E-14 7.35E-15 8.82E-15 9.95E-15 2.19E-15 1.00E-14 1.83E-14 1.11E-13 1.26E-09 4.37E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61719 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: 6.28E-14 3.17E-14 1.20E-13 1.91E-14 1.50E-13 1.40E-14 5.26E-15 5.68E-15 7.82E-15 6.66E-15 8.73E-15 3.47E-15 1.09E-14 8.21E-14 1.43E-13 1.64E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61726 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: 5.77E-14 4.99E-14 1.02E-13 2.73E-13 3.57E-14 9.31E-15 1.17E-14 6.03E-15 4.07E-15 2.82E-14 4.80E-15 7.92E-14 2.29E-13 5.53E-13 1.43E-09 6.65E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61733 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: 6.28E-14 3.17E-14 1.20E-13 1.91E-14 1.50E-13 1.40E-14 5.26E-15 5.68E-15 7.82E-15 6.66E-15 8.73E-15 3.47E-15 1.09E-14 8.21E-14 1.43E-13 1.64E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61740 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: 1.45E-14 9.35E-14 1.00E-13 1.54E-13 4.53E-14 1.68E-14 1.97E-14 7.97E-15 8.33E-15 9.41E-15 6.32E-15 2.56E-15 9.70E-15 6.86E-15 3.32E-14 2.76E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61747 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: 1.49E-14 1.17E-13 9.83E-14 1.26E-13 1.91E-14 9.85E-15 2.16E-14 3.72E-15 1.00E-14 8.93E-15 8.95E-15 1.29E-14 4.18E-15 1.58E-14 1.18E-13 4.95E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61754 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: 6.37E-14 3.28E-14 1.18E-13 1.76E-14 1.54E-13 1.42E-14 2.38E-14 5.00E-15 1.11E-14 7.00E-15 8.71E-15 4.97E-15 1.19E-14 6.43E-14 1.59E-13 1.35E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61761 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: 6.00E-14 9.41E-14 2.26E-14 1.08E-13 5.62E-14 2.44E-14 5.00E-15 7.68E-15 3.97E-15 1.73E-14 8.66E-15 3.51E-15 1.88E-15 9.93E-15 2.23E-14 1.31E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61768 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: 3.19E-14 5.98E-14 3.69E-14 8.59E-14 1.01E-13 3.43E-14 1.70E-14 5.40E-15 7.61E-15 6.46E-15 2.93E-15 2.96E-15 1.03E-14 1.28E-14 3.66E-14 1.94E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61775 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: 3.05E-14 1.02E-13 6.24E-14 5.83E-14 8.31E-14 2.33E-14 2.63E-14 6.16E-15 7.41E-15 1.83E-14 9.31E-15 2.43E-15 3.17E-15 1.51E-14 9.61E-15 2.49E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61782 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: 3.38E-14 1.06E-13 9.50E-14 7.56E-14 5.53E-14 1.19E-14 2.13E-14 6.87E-15 2.84E-15 2.30E-14 9.38E-15 9.47E-15 4.55E-15 3.90E-14 1.36E-13 1.36E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61789 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: 2.78E-14 8.57E-14 7.69E-14 6.08E-14 6.01E-14 1.90E-14 1.36E-14 5.59E-15 7.45E-15 7.02E-15 6.00E-15 3.06E-15 4.14E-15 5.58E-15 6.66E-14 4.95E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61796 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: 3.59E-14 8.71E-14 6.86E-14 6.92E-14 8.11E-14 2.44E-14 2.59E-14 5.02E-15 6.11E-15 1.99E-14 1.01E-14 1.23E-15 2.43E-15 1.28E-14 2.79E-14 2.18E-13 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61803 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: 3.33E-14 4.85E-14 3.09E-14 1.15E-13 6.89E-14 3.35E-14 1.37E-14 6.17E-15 7.90E-15 6.17E-15 2.30E-15 1.22E-14 8.20E-15 4.82E-15 3.00E-14 4.21E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61810 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: 2.68E-14 7.62E-14 7.26E-14 6.93E-14 6.72E-14 2.16E-14 1.48E-14 6.46E-15 5.86E-15 8.76E-15 6.19E-15 3.56E-15 9.55E-15 6.19E-15 1.94E-13 4.95E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61817 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: 3.66E-14 1.00E-13 1.02E-13 8.18E-14 5.31E-14 1.21E-14 2.26E-14 7.07E-15 4.26E-15 6.29E-15 7.23E-15 6.06E-15 4.43E-15 7.28E-14 1.28E-13 1.34E-08 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61824 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: 3.83E-14 9.59E-14 9.99E-14 7.54E-14 5.79E-14 1.30E-14 2.30E-14 7.58E-15 6.81E-15 4.23E-15 1.19E-14 5.59E-15 3.75E-15 4.18E-14 7.77E-12 2.13E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61831 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: 2.83E-14 7.91E-14 7.50E-14 6.08E-14 6.00E-14 2.02E-14 1.37E-14 5.23E-15 9.17E-15 7.91E-15 3.78E-15 4.81E-15 4.63E-15 3.26E-15 4.87E-14 7.02E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61838 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: 4.57E-14 8.38E-14 4.22E-14 8.55E-14 8.42E-14 2.72E-14 1.33E-14 6.47E-15 4.82E-15 1.95E-14 5.59E-15 8.04E-15 4.34E-15 4.85E-14 6.93E-12 2.13E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61845 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: 4.31E-14 7.35E-14 6.65E-14 7.03E-14 8.62E-14 1.60E-14 1.33E-14 7.25E-15 3.88E-15 4.00E-15 9.01E-15 6.28E-15 1.64E-14 1.98E-12 1.66E-11 6.84E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61852 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: 2.63E-14 8.47E-14 7.36E-14 7.08E-14 5.67E-14 2.09E-14 1.89E-14 5.54E-15 5.77E-15 6.43E-15 6.63E-15 6.05E-15 5.96E-15 2.41E-14 4.83E-14 7.02E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61859 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: 3.19E-14 1.07E-13 9.89E-14 8.27E-14 4.34E-14 1.23E-14 1.89E-14 5.01E-15 8.06E-15 5.25E-15 7.31E-15 1.01E-14 5.70E-15 1.34E-14 6.36E-12 2.13E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61866 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: 4.00E-14 7.31E-14 7.61E-14 7.65E-14 8.37E-14 1.56E-14 1.32E-14 7.42E-15 3.09E-15 5.94E-15 3.71E-15 7.70E-15 1.11E-14 1.18E-12 1.62E-11 6.84E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61873 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: 4.42E-14 9.01E-14 5.17E-14 8.61E-14 6.97E-14 2.50E-14 1.87E-14 5.16E-15 5.27E-15 1.65E-14 5.94E-15 8.42E-15 2.96E-15 3.95E-14 7.07E-12 2.13E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61880 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: 3.31E-14 8.28E-14 2.27E-14 9.12E-14 1.21E-13 1.09E-14 1.84E-14 5.20E-15 9.22E-15 8.13E-15 2.03E-15 1.90E-15 1.43E-14 6.59E-14 1.82E-10 4.56E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61887 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: 3.08E-14 8.26E-14 5.12E-14 7.47E-14 9.69E-14 2.84E-14 1.50E-14 5.04E-15 6.46E-15 4.47E-15 7.40E-15 4.23E-15 4.82E-15 5.92E-14 1.54E-13 1.64E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61894 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: 3.21E-14 2.24E-13 5.21E-14 1.63E-13 5.81E-14 7.22E-15 1.53E-14 5.34E-15 7.02E-15 3.52E-14 4.93E-15 1.27E-13 1.84E-13 6.31E-13 1.40E-09 6.65E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61901 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: 3.08E-14 8.26E-14 5.12E-14 7.47E-14 9.69E-14 2.84E-14 1.50E-14 5.04E-15 6.46E-15 4.47E-15 7.40E-15 4.23E-15 4.82E-15 5.92E-14 1.54E-13 1.64E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61908 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: 3.51E-14 8.01E-14 5.25E-14 7.00E-14 1.05E-13 2.85E-14 2.24E-14 4.92E-15 7.12E-15 1.76E-14 1.05E-14 3.90E-15 3.95E-15 4.03E-14 7.85E-12 2.13E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61915 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: 3.73E-14 3.22E-14 5.80E-14 1.01E-13 7.86E-14 3.93E-14 1.52E-14 6.12E-15 5.70E-15 5.72E-15 4.37E-15 3.58E-15 1.06E-14 1.02E-14 6.17E-14 7.02E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61922 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: 3.01E-14 8.54E-14 4.17E-14 7.69E-14 1.06E-13 3.02E-14 1.77E-14 4.08E-15 8.30E-15 5.07E-15 5.62E-15 8.12E-15 6.86E-15 3.17E-14 6.30E-12 2.13E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61929 Non-SCF iterations; k pt # 40 k= -0.25000 0.25000 0.50000 band residuals: 2.51E-14 5.25E-14 1.29E-13 1.25E-13 5.33E-14 1.25E-14 1.89E-14 4.77E-15 5.01E-15 6.69E-15 3.14E-15 1.24E-14 5.39E-15 1.65E-12 1.65E-11 6.84E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61936 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: 3.62E-14 1.99E-13 6.68E-14 1.29E-13 9.63E-14 1.08E-14 1.36E-14 4.28E-15 6.50E-15 2.47E-14 1.14E-14 2.16E-14 1.44E-13 3.56E-13 3.56E-10 6.19E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61943 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: 3.27E-14 8.36E-14 4.49E-14 7.49E-14 1.16E-13 2.82E-14 1.43E-14 6.56E-15 5.47E-15 4.47E-15 6.27E-15 5.34E-15 4.07E-15 1.13E-13 6.08E-14 1.64E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61950 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: 3.37E-14 7.20E-14 2.11E-14 1.04E-13 1.13E-13 1.19E-14 1.11E-14 6.36E-15 7.79E-15 7.54E-15 2.29E-15 8.77E-16 2.01E-14 1.42E-13 1.26E-09 4.38E-09 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61957 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: 3.27E-14 8.36E-14 4.49E-14 7.49E-14 1.16E-13 2.82E-14 1.43E-14 6.56E-15 5.47E-15 4.47E-15 6.27E-15 5.34E-15 4.07E-15 1.13E-13 6.08E-14 1.64E-07 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61964 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: 3.51E-14 8.01E-14 5.25E-14 7.00E-14 1.05E-13 2.85E-14 2.24E-14 4.92E-15 7.12E-15 1.76E-14 1.05E-14 3.90E-15 3.95E-15 4.03E-14 7.85E-12 2.13E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61971 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: 2.51E-14 5.25E-14 1.29E-13 1.25E-13 5.33E-14 1.25E-14 1.89E-14 4.77E-15 5.01E-15 6.69E-15 3.14E-15 1.24E-14 5.39E-15 1.65E-12 1.65E-11 6.84E-04 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61978 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: 3.01E-14 8.54E-14 4.17E-14 7.69E-14 1.06E-13 3.02E-14 1.77E-14 4.08E-15 8.30E-15 5.07E-15 5.62E-15 8.12E-15 6.86E-15 3.17E-14 6.30E-12 2.13E-05 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61985 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: 3.73E-14 3.22E-14 5.80E-14 1.01E-13 7.86E-14 3.93E-14 1.52E-14 6.12E-15 5.70E-15 5.72E-15 4.37E-15 3.58E-15 1.06E-14 1.02E-14 6.17E-14 7.02E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61992 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: 3.19E-14 5.98E-14 3.69E-14 8.59E-14 1.01E-13 3.43E-14 1.70E-14 5.40E-15 7.61E-15 6.46E-15 2.93E-15 2.96E-15 1.03E-14 1.28E-14 3.66E-14 1.94E-14 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 61999 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: 2.78E-14 8.57E-14 7.69E-14 6.08E-14 6.01E-14 1.90E-14 1.36E-14 5.59E-15 7.45E-15 7.02E-15 6.00E-15 3.06E-15 4.14E-15 5.58E-15 6.66E-14 4.95E-03 vtowfk3 : number of one-way 3D ffts skipped in vtowfk until now = 62006 vtowfk3 : prtvol=0, 1 or 2, do not print more k-points. ETOT 10 -1053.7616155507 -1.780E-10 7.020E-03 4.681E-09 At SCF step 10 vres2 = 4.68E-09 < tolvrs= 1.00E-08 =>converged. -open ddk wf file :GaPo_DS13_1WF7 -open ddk wf file :GaPo_DS13_1WF8 -open ddk wf file :GaPo_DS13_1WF9 ioarr: writing density data ioarr: file name is GaPo_DS14_DEN10 ioarr: data written to disk file GaPo_DS14_DEN10 ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file GaPo_DS14_1WF10 Seven components of 2nd-order total energy (hartree) are 1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions kin0= 9.23246521E+00 eigvalue= 1.07243330E+00 local= -2.01746144E+00 4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs dotwf= -2.10752323E+03 Hartree= 7.94998500E+01 xc= -7.45174884E+01 7,8,9: eventually, occupation + non-local contributions edocc= 1.04142620E+03 enl0= -9.34384057E-01 enl1= 0.00000000E+00 1-9 gives the relaxation energy (to be shifted if some occ is /=2.0) erelax= -1.05376162E+03 No Ewald or frozen-wf contrib.: the relaxation energy is the total one 2DEtotal= -0.1053761616E+04 Ha. Also 2DEtotal= -0.286743118177E+05 eV ( non-var. 2DEtotal : -1.0537616162E+03 Ha) loper3 : exiting ================================================================================ ---- first-order wavefunction calculations are completed ---- ==> Compute Derivative Database <== gath3 : enter dyout3 : exit phonon wavelength (reduced coordinates) , norm, and energies in hartree 0.00 0.00 0.00 1.00 -5.389617E-04 -5.389576E-04 -5.389576E-04 1.500061E-03 1.500061E-03 1.500062E-03 phonon wavelength (reduced coordinates) , norm, and energies in hartree 1.00 0.00 0.00 0.00 -5.389603E-04 -5.389576E-04 -5.338717E-04 1.500061E-03 1.500061E-03 1.628078E-03 phonon wavelength (reduced coordinates) , norm, and energies in hartree 0.00 1.00 0.00 0.00 -5.389603E-04 -5.389576E-04 -5.338717E-04 1.500061E-03 1.500061E-03 1.628078E-03 phonon wavelength (reduced coordinates) , norm, and energies in hartree 0.00 0.00 1.00 0.00 -5.389603E-04 -5.389576E-04 -5.338718E-04 1.500061E-03 1.500061E-03 1.628078E-03 respfn : exiting ================================================================================ == DATASET 21 ================================================================== dtsetcopy : copying area algalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area istwfk the actual size ( 64) of the index ( 1) differs from its standard size ( 8) dtsetcopy : copying area kberry the actual size ( 20) of the index ( 2) differs from its standard size ( 1) dtsetcopy : copying area nband the actual size ( 64) of the index ( 1) differs from its standard size ( 1) dtsetcopy : copying area kpt the actual size ( 64) of the index ( 2) differs from its standard size ( 8) dtsetcopy : copying area kptns the actual size ( 64) of the index ( 2) differs from its standard size ( 8) dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 2) differs from its standard size ( 0) dtsetcopy : copying area occ_orig the actual size ( 1024) of the index ( 1) differs from its standard size ( 128) dtsetcopy : copying area shiftk the actual size ( 8) of the index ( 2) differs from its standard size ( 1) dtsetcopy : copying area wtk the actual size ( 64) of the index ( 1) differs from its standard size ( 8) getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. Unit cell volume ucvol= 2.8529153E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 wfconv: 16 bands initialized randomly with npw= 622, for ikpt= 1 wfconv: 16 bands initialized randomly with npw= 1227, for ikpt= 2 wfconv: 16 bands initialized randomly with npw= 597, for ikpt= 3 wfconv: 16 bands initialized randomly with npw= 1243, for ikpt= 4 wfconv: 16 bands initialized randomly with npw= 1217, for ikpt= 5 wfconv: 16 bands initialized randomly with npw= 1211, for ikpt= 6 wfconv: 16 bands initialized randomly with npw= 617, for ikpt= 7 wfconv: 16 bands initialized randomly with npw= 1216, for ikpt= 8 setup2: Arith. and geom. avg. npw (full set) are 1219.234 1219.179 symatm: atom number 1 is reached starting at atom 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symatm: atom number 2 is reached starting at atom 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 initro : for itypat= 1, take decay length= 0.6000, initro : indeed, coreel= 18.0000, nval= 13 and densty= 0.0000E+00. initro : for itypat= 2, take decay length= 1.0000, initro : indeed, coreel= 10.0000, nval= 5 and densty= 0.0000E+00. ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor dtset%ntypat, psps%usepaw 2 0 lmax_diel, pawtab(:)%lcut_size 0 maxval(pawtab(:)%lcut_size) -2147483647 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 ewald : nr and ng are 3 and 11 ITER STEP NUMBER 1 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 9.29E-02 1.75E-01 4.19E-01 4.09E-01 6.48E-01 3.25E-01 2.10E-01 3.90E-01 res: 4.45E-01 1.57E-01 6.24E-01 1.47E-01 2.22E-01 2.50E-01 3.79E-01 2.23E-01 ene: -7.38E-01 -6.92E-01 -6.46E-01 -3.94E-01 -2.78E-01 -7.78E-02 7.68E-02 1.20E-01 ene: 1.58E-01 2.38E-01 3.45E-01 3.68E-01 4.49E-01 4.83E-01 5.88E-01 6.87E-01 res: 3.80E-03 4.48E-03 1.08E-02 5.99E-02 4.63E-02 1.21E-01 1.88E-02 5.92E-03 res: 2.37E-02 1.98E-02 1.10E-02 1.52E-02 2.98E-02 2.35E-02 2.79E-02 1.44E-02 ene: -8.26E-01 -8.25E-01 -8.19E-01 -8.14E-01 -7.98E-01 -4.13E-01 2.76E-02 2.94E-02 ene: 3.21E-02 4.17E-02 2.02E-01 2.03E-01 2.04E-01 3.65E-01 4.35E-01 5.34E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 847 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -8.2569E-01 -8.2463E-01 -8.1933E-01 -8.1383E-01 -7.9845E-01 -4.1296E-01 2.7556E-02 2.9438E-02 3.2133E-02 4.1713E-02 2.0237E-01 2.0283E-01 2.0350E-01 3.6510E-01 4.3505E-01 5.3436E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 1.93E-01 3.83E-01 3.09E-01 3.49E-01 6.44E-01 3.83E-01 3.43E-01 3.67E-01 res: 2.35E-01 2.04E-01 5.24E-01 2.41E-01 3.33E-01 2.25E-01 2.47E-01 2.00E-01 ene: -7.15E-01 -6.85E-01 -6.35E-01 -4.61E-01 -2.61E-01 -5.37E-02 9.49E-02 1.33E-01 ene: 1.85E-01 2.62E-01 3.19E-01 4.23E-01 4.78E-01 5.18E-01 6.26E-01 7.34E-01 res: 3.60E-03 5.48E-03 1.13E-02 1.90E-02 3.41E-02 3.23E-01 5.30E-02 6.60E-02 res: 3.01E-02 5.96E-02 9.52E-03 2.62E-02 2.80E-02 7.77E-02 1.66E-02 5.55E-02 ene: -8.09E-01 -8.08E-01 -8.03E-01 -7.98E-01 -7.71E-01 -3.75E-01 -1.10E-01 1.64E-02 ene: 1.97E-02 9.08E-02 2.38E-01 2.51E-01 2.93E-01 4.13E-01 4.27E-01 4.51E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 854 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -8.0874E-01 -8.0820E-01 -8.0323E-01 -7.9846E-01 -7.7123E-01 -3.7507E-01 -1.1044E-01 1.6426E-02 1.9714E-02 9.0813E-02 2.3825E-01 2.5136E-01 2.9290E-01 4.1347E-01 4.2695E-01 4.5139E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 1.81E-01 3.53E-01 2.53E-01 2.53E-01 5.77E-01 1.98E-01 3.87E-01 3.34E-01 res: 2.97E-01 4.14E-01 4.23E-01 5.28E-01 2.70E-01 2.75E-01 2.26E-01 3.59E-01 ene: -6.97E-01 -6.37E-01 -6.30E-01 -5.61E-01 -2.45E-01 -6.97E-02 -4.74E-02 1.12E-01 ene: 2.08E-01 2.37E-01 3.66E-01 4.37E-01 5.19E-01 5.67E-01 5.89E-01 6.92E-01 res: 4.30E-03 6.07E-03 8.59E-03 1.21E-02 1.88E-02 5.58E-02 1.80E-01 1.73E-02 res: 6.42E-02 2.12E-02 1.91E-02 1.25E-02 1.25E-02 9.51E-03 1.09E-02 1.33E-02 ene: -7.90E-01 -7.77E-01 -7.73E-01 -7.64E-01 -7.22E-01 -3.54E-01 -1.89E-01 -1.17E-03 ene: 1.59E-03 7.21E-02 2.38E-01 2.43E-01 3.82E-01 4.17E-01 4.77E-01 4.90E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 861 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -7.8974E-01 -7.7731E-01 -7.7275E-01 -7.6381E-01 -7.2187E-01 -3.5418E-01 -1.8883E-01 -1.1714E-03 1.5933E-03 7.2136E-02 2.3844E-01 2.4252E-01 3.8238E-01 4.1713E-01 4.7721E-01 4.9036E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 1.94E-01 2.35E-01 3.26E-01 2.85E-01 4.14E-01 3.36E-01 5.13E-01 2.71E-01 res: 2.34E-01 3.47E-01 2.20E-01 4.67E-01 2.36E-01 2.85E-01 4.65E-01 3.00E-01 ene: -7.25E-01 -6.69E-01 -6.19E-01 -5.22E-01 -2.59E-01 -5.25E-02 8.08E-02 1.69E-01 ene: 2.20E-01 2.71E-01 3.37E-01 4.77E-01 5.14E-01 5.70E-01 6.32E-01 6.98E-01 res: 4.64E-03 6.55E-03 1.34E-02 2.68E-02 3.40E-02 2.79E-01 4.84E-02 3.01E-02 res: 3.80E-02 3.26E-02 8.24E-02 2.69E-02 3.85E-02 7.44E-02 7.52E-02 5.39E-02 ene: -8.25E-01 -8.19E-01 -8.15E-01 -8.14E-01 -8.00E-01 -3.64E-01 -1.16E-01 -8.05E-03 ene: -6.70E-04 1.09E-01 1.96E-01 2.95E-01 3.17E-01 3.67E-01 4.81E-01 6.12E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 868 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -8.2462E-01 -8.1900E-01 -8.1500E-01 -8.1361E-01 -7.9963E-01 -3.6360E-01 -1.1639E-01 -8.0508E-03 -6.7024E-04 1.0914E-01 1.9557E-01 2.9460E-01 3.1674E-01 3.6667E-01 4.8110E-01 6.1222E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 2.32E-01 2.44E-01 2.33E-01 2.62E-01 4.91E-01 2.90E-01 3.79E-01 5.52E-01 res: 5.15E-01 1.76E-01 4.33E-01 3.34E-01 1.45E-01 1.23E-01 7.65E-01 2.53E-01 ene: -7.39E-01 -7.14E-01 -6.79E-01 -6.46E-01 -2.34E-01 -6.67E-02 -2.24E-02 7.30E-02 ene: 1.88E-01 2.31E-01 3.46E-01 3.85E-01 5.21E-01 5.53E-01 6.09E-01 7.01E-01 res: 2.17E-03 3.26E-03 5.05E-03 8.55E-03 1.27E-01 1.26E-01 4.49E-02 2.13E-02 res: 3.97E-02 1.83E-02 4.77E-03 6.05E-03 7.77E-02 2.64E-02 1.38E-02 2.87E-02 ene: -8.13E-01 -8.00E-01 -7.91E-01 -7.82E-01 -7.53E-01 -3.41E-01 -1.89E-01 -6.26E-02 ene: -2.56E-02 1.22E-01 2.24E-01 3.07E-01 3.17E-01 4.59E-01 4.99E-01 5.38E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 875 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -8.1298E-01 -8.0041E-01 -7.9126E-01 -7.8175E-01 -7.5257E-01 -3.4150E-01 -1.8948E-01 -6.2613E-02 -2.5635E-02 1.2163E-01 2.2416E-01 3.0688E-01 3.1697E-01 4.5908E-01 4.9864E-01 5.3789E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 2.22E-01 3.70E-01 3.10E-01 3.62E-01 2.95E-01 3.81E-01 2.57E-01 3.20E-01 res: 3.38E-01 7.52E-01 1.74E-01 4.37E-01 3.15E-01 4.25E-01 3.63E-01 1.66E-01 ene: -7.15E-01 -6.79E-01 -6.48E-01 -5.82E-01 -2.72E-01 -8.06E-02 4.09E-02 6.49E-02 ene: 1.49E-01 2.76E-01 3.71E-01 4.17E-01 5.01E-01 5.77E-01 6.10E-01 7.01E-01 res: 3.40E-03 5.87E-03 7.95E-03 1.26E-02 1.33E-01 1.19E-01 2.64E-02 3.38E-02 res: 2.52E-02 1.84E-02 9.35E-03 1.03E-02 2.40E-02 2.62E-02 4.07E-02 2.00E-02 ene: -7.99E-01 -7.97E-01 -7.87E-01 -7.80E-01 -7.44E-01 -3.57E-01 -1.70E-01 -6.45E-02 ene: 5.77E-04 1.29E-01 2.49E-01 2.69E-01 2.98E-01 4.07E-01 4.62E-01 5.42E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 882 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -7.9865E-01 -7.9671E-01 -7.8724E-01 -7.8021E-01 -7.4355E-01 -3.5713E-01 -1.6954E-01 -6.4547E-02 5.7704E-04 1.2861E-01 2.4880E-01 2.6903E-01 2.9827E-01 4.0699E-01 4.6217E-01 5.4227E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 3.51E-01 5.00E-01 4.60E-01 6.35E-01 3.04E-01 2.01E-01 3.27E-01 2.49E-01 res: 2.45E-01 2.82E-01 7.45E-01 4.62E-01 3.71E-01 2.55E-01 3.07E-01 3.29E-01 ene: -7.33E-01 -6.93E-01 -6.72E-01 -6.04E-01 -5.12E-01 -1.15E-01 -6.22E-02 9.10E-02 ene: 1.02E-01 2.02E-01 2.65E-01 4.71E-01 5.98E-01 6.42E-01 6.80E-01 8.45E-01 res: 3.33E-03 8.80E-03 1.44E-02 1.34E-02 3.37E-02 2.78E-02 2.55E-02 6.79E-03 res: 1.85E-02 1.59E-02 9.79E-03 3.57E-03 1.38E-02 7.19E-03 1.40E-02 2.30E-02 ene: -8.54E-01 -8.30E-01 -8.03E-01 -7.87E-01 -7.85E-01 -3.24E-01 -2.11E-01 -4.62E-02 ene: -4.30E-02 9.05E-02 1.55E-01 4.02E-01 4.03E-01 4.29E-01 5.30E-01 5.51E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 889 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -8.5378E-01 -8.2953E-01 -8.0312E-01 -7.8711E-01 -7.8536E-01 -3.2409E-01 -2.1142E-01 -4.6197E-02 -4.3014E-02 9.0525E-02 1.5472E-01 4.0194E-01 4.0264E-01 4.2861E-01 5.2988E-01 5.5134E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 1.61E-01 3.20E-01 5.16E-01 5.94E-01 3.41E-01 3.36E-01 2.81E-01 2.71E-01 res: 3.26E-01 1.51E-01 3.41E-01 5.71E-01 3.07E-01 2.74E-01 2.63E-01 3.63E-01 ene: -7.20E-01 -6.77E-01 -6.56E-01 -5.96E-01 -2.41E-01 -1.66E-01 -9.40E-03 1.88E-02 ene: 6.94E-02 2.50E-01 3.58E-01 4.49E-01 4.94E-01 5.61E-01 6.38E-01 8.28E-01 res: 3.39E-03 6.46E-03 6.91E-03 1.20E-02 1.14E-01 7.04E-02 2.81E-02 1.02E-02 res: 3.70E-02 6.59E-03 6.94E-03 6.42E-03 9.42E-03 7.37E-03 1.17E-02 3.02E-02 ene: -8.10E-01 -8.09E-01 -7.92E-01 -7.80E-01 -7.69E-01 -3.23E-01 -2.11E-01 -7.40E-02 ene: -6.02E-02 1.62E-01 2.51E-01 2.83E-01 2.89E-01 4.60E-01 4.69E-01 5.68E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 896 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -8.0986E-01 -8.0863E-01 -7.9187E-01 -7.7990E-01 -7.6900E-01 -3.2254E-01 -2.1134E-01 -7.4036E-02 -6.0154E-02 1.6237E-01 2.5099E-01 2.8337E-01 2.8859E-01 4.6006E-01 4.6896E-01 5.6799E-01 Total charge density [el/Bohr^3] , Maximum= 1.9059E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 1.3890E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 1 -70.345921665967 -7.035E+01 3.228E-01 7.079E+02 0.000E+00 0.000E+00 scprqt: = -3.3262198E-01 hartree Simple mixing update: residual square of the potential : 411.362883273607 ITER STEP NUMBER 2 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.06E-03 4.04E-03 3.89E-03 3.89E-03 5.82E-03 1.71E-03 2.57E-03 2.97E-03 res: 3.18E-03 2.88E-03 2.39E-04 2.52E-04 3.17E-04 3.61E-03 4.45E-03 3.43E-02 ene: -3.70E-01 -3.05E-01 -3.04E-01 -3.04E-01 -3.04E-01 -3.01E-01 8.76E-02 8.76E-02 ene: 8.76E-02 1.26E-01 2.20E-01 2.20E-01 2.20E-01 3.90E-01 4.55E-01 4.63E-01 res: 3.98E-07 2.76E-06 1.41E-05 5.89E-06 7.32E-06 3.79E-05 2.53E-08 3.73E-08 res: 7.91E-08 1.94E-06 5.50E-09 2.58E-08 1.59E-07 2.08E-06 1.80E-06 6.77E-05 ene: -3.71E-01 -3.05E-01 -3.05E-01 -3.04E-01 -3.04E-01 -3.04E-01 8.76E-02 8.76E-02 ene: 8.76E-02 1.26E-01 2.20E-01 2.20E-01 2.20E-01 3.90E-01 4.55E-01 4.56E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 903 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.7052E-01 -3.0471E-01 -3.0471E-01 -3.0378E-01 -3.0378E-01 -3.0378E-01 8.7634E-02 8.7634E-02 8.7634E-02 1.2565E-01 2.1952E-01 2.1952E-01 2.1952E-01 3.9015E-01 4.5547E-01 4.5554E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 3.84E-03 4.09E-03 4.56E-03 3.52E-03 4.80E-03 2.34E-03 3.27E-03 2.41E-03 res: 2.55E-03 3.69E-03 1.25E-03 1.97E-03 3.72E-03 4.07E-03 4.07E-03 4.62E-03 ene: -3.50E-01 -2.93E-01 -2.93E-01 -2.91E-01 -2.84E-01 -2.83E-01 -5.77E-02 6.19E-02 ene: 6.20E-02 1.48E-01 2.54E-01 2.54E-01 3.07E-01 4.26E-01 4.26E-01 4.44E-01 res: 8.59E-07 6.20E-06 8.22E-06 6.47E-06 6.34E-06 1.40E-05 1.03E-06 9.17E-08 res: 7.42E-07 2.66E-06 4.27E-08 1.34E-06 1.08E-06 2.63E-06 6.02E-06 7.97E-06 ene: -3.50E-01 -2.93E-01 -2.93E-01 -2.91E-01 -2.84E-01 -2.84E-01 -5.79E-02 6.19E-02 ene: 6.19E-02 1.48E-01 2.54E-01 2.54E-01 3.07E-01 4.26E-01 4.26E-01 4.44E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 910 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.5014E-01 -2.9281E-01 -2.9281E-01 -2.9133E-01 -2.8362E-01 -2.8362E-01 -5.7893E-02 6.1891E-02 6.1891E-02 1.4787E-01 2.5364E-01 2.5364E-01 3.0682E-01 4.2564E-01 4.2564E-01 4.4407E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 4.01E-03 3.81E-03 3.24E-03 2.57E-03 6.32E-03 2.14E-03 1.82E-03 1.81E-03 res: 1.92E-03 3.68E-03 2.07E-03 1.87E-03 3.72E-03 2.77E-03 1.86E-03 4.91E-03 ene: -3.22E-01 -2.78E-01 -2.77E-01 -2.53E-01 -2.53E-01 -2.42E-01 -1.59E-01 4.42E-02 ene: 4.42E-02 1.33E-01 2.60E-01 2.60E-01 3.97E-01 4.63E-01 5.08E-01 5.09E-01 res: 3.74E-07 5.67E-06 2.51E-05 9.78E-06 2.04E-05 2.55E-06 2.12E-07 5.17E-08 res: 1.22E-07 3.86E-07 2.95E-08 8.50E-07 1.86E-06 2.63E-06 5.40E-06 1.35E-04 ene: -3.22E-01 -2.78E-01 -2.78E-01 -2.53E-01 -2.53E-01 -2.42E-01 -1.59E-01 4.42E-02 ene: 4.42E-02 1.33E-01 2.60E-01 2.60E-01 3.97E-01 4.63E-01 5.08E-01 5.08E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 917 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.2227E-01 -2.7781E-01 -2.7781E-01 -2.5296E-01 -2.5296E-01 -2.4232E-01 -1.5900E-01 4.4184E-02 4.4184E-02 1.3286E-01 2.6037E-01 2.6037E-01 3.9666E-01 4.6311E-01 5.0752E-01 5.0771E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 4.25E-03 2.77E-03 3.62E-03 3.96E-03 5.12E-03 1.80E-03 2.44E-03 1.80E-03 res: 1.89E-03 3.13E-03 2.52E-03 1.60E-03 2.01E-03 4.57E-03 4.10E-03 3.69E-02 ene: -3.46E-01 -3.02E-01 -3.01E-01 -3.01E-01 -2.99E-01 -2.93E-01 -5.38E-02 2.40E-02 ene: 2.40E-02 1.62E-01 2.17E-01 3.23E-01 3.23E-01 3.70E-01 4.85E-01 5.43E-01 res: 3.88E-07 4.53E-06 9.61E-06 1.46E-05 8.75E-06 2.23E-05 7.02E-07 3.14E-07 res: 3.33E-07 2.97E-07 2.28E-06 1.76E-07 2.32E-06 3.87E-06 1.62E-05 1.02E-03 ene: -3.46E-01 -3.02E-01 -3.01E-01 -3.01E-01 -2.99E-01 -2.94E-01 -5.39E-02 2.39E-02 ene: 2.39E-02 1.62E-01 2.17E-01 3.23E-01 3.23E-01 3.70E-01 4.85E-01 5.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 924 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.4578E-01 -3.0174E-01 -3.0097E-01 -3.0097E-01 -2.9888E-01 -2.9399E-01 -5.3898E-02 2.3936E-02 2.3936E-02 1.6157E-01 2.1682E-01 3.2302E-01 3.2302E-01 3.7010E-01 4.8457E-01 5.2976E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 3.32E-03 3.76E-03 3.51E-03 3.32E-03 5.59E-03 2.22E-03 2.01E-03 1.92E-03 res: 1.67E-03 3.66E-03 3.11E-03 2.41E-03 2.62E-03 4.14E-03 4.74E-03 5.93E-03 ene: -3.25E-01 -2.96E-01 -2.83E-01 -2.77E-01 -2.68E-01 -2.51E-01 -1.43E-01 -3.11E-02 ene: 1.08E-02 1.75E-01 2.60E-01 3.24E-01 3.40E-01 4.76E-01 5.13E-01 5.53E-01 res: 2.86E-07 1.10E-05 6.37E-06 8.78E-06 1.98E-05 2.00E-06 2.12E-06 1.26E-06 res: 8.52E-07 1.08E-06 2.16E-06 1.39E-06 1.40E-06 1.43E-05 6.04E-05 6.61E-04 ene: -3.25E-01 -2.97E-01 -2.83E-01 -2.77E-01 -2.68E-01 -2.51E-01 -1.43E-01 -3.13E-02 ene: 1.07E-02 1.75E-01 2.60E-01 3.24E-01 3.40E-01 4.75E-01 5.11E-01 5.50E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 931 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.2500E-01 -2.9669E-01 -2.8299E-01 -2.7746E-01 -2.6844E-01 -2.5085E-01 -1.4293E-01 -3.1318E-02 1.0687E-02 1.7509E-01 2.5987E-01 3.2398E-01 3.4031E-01 4.7515E-01 5.1130E-01 5.4989E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 3.27E-03 3.95E-03 3.15E-03 3.10E-03 7.18E-03 2.18E-03 2.56E-03 1.87E-03 res: 2.09E-03 2.58E-03 2.08E-03 1.18E-03 3.75E-03 4.75E-03 3.17E-03 3.37E-03 ene: -3.27E-01 -2.85E-01 -2.82E-01 -2.74E-01 -2.70E-01 -2.57E-01 -1.15E-01 -3.62E-02 ene: 4.15E-02 1.92E-01 2.84E-01 2.93E-01 3.19E-01 4.04E-01 4.80E-01 5.66E-01 res: 3.50E-07 6.60E-06 1.02E-05 4.77E-06 1.30E-05 7.30E-06 1.33E-06 2.73E-07 res: 1.63E-07 3.55E-07 5.10E-07 1.35E-07 1.10E-06 1.65E-06 2.08E-05 1.37E-03 ene: -3.28E-01 -2.85E-01 -2.82E-01 -2.74E-01 -2.70E-01 -2.58E-01 -1.16E-01 -3.62E-02 ene: 4.14E-02 1.92E-01 2.84E-01 2.93E-01 3.19E-01 4.04E-01 4.80E-01 5.62E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 938 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.2753E-01 -2.8522E-01 -2.8186E-01 -2.7409E-01 -2.6978E-01 -2.5760E-01 -1.1557E-01 -3.6200E-02 4.1426E-02 1.9219E-01 2.8379E-01 2.9319E-01 3.1874E-01 4.0359E-01 4.7985E-01 5.6181E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 4.24E-03 2.94E-03 7.62E-04 3.36E-03 3.29E-03 2.42E-03 1.21E-03 1.54E-03 res: 1.41E-03 4.57E-03 2.69E-03 8.29E-04 9.90E-04 3.47E-03 7.13E-03 6.60E-03 ene: -3.46E-01 -3.12E-01 -2.85E-01 -2.73E-01 -2.72E-01 -2.52E-01 -1.68E-01 -1.35E-02 ene: -1.35E-02 1.49E-01 1.58E-01 4.52E-01 4.52E-01 4.74E-01 5.39E-01 5.72E-01 res: 3.03E-06 1.55E-06 1.19E-06 7.74E-06 1.26E-05 1.44E-07 2.25E-07 1.05E-06 res: 1.38E-06 6.47E-07 1.53E-06 1.28E-06 2.81E-06 2.95E-05 1.50E-03 5.66E-04 ene: -3.47E-01 -3.12E-01 -2.85E-01 -2.73E-01 -2.73E-01 -2.52E-01 -1.68E-01 -1.36E-02 ene: -1.36E-02 1.48E-01 1.58E-01 4.52E-01 4.52E-01 4.74E-01 5.32E-01 5.69E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 945 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.4679E-01 -3.1224E-01 -2.8490E-01 -2.7276E-01 -2.7276E-01 -2.5231E-01 -1.6790E-01 -1.3601E-02 -1.3601E-02 1.4847E-01 1.5808E-01 4.5181E-01 4.5182E-01 4.7416E-01 5.3178E-01 5.6872E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 3.30E-03 4.81E-03 3.88E-03 3.54E-03 4.70E-03 2.86E-03 7.23E-04 2.28E-03 res: 1.18E-03 2.07E-03 3.92E-03 1.79E-03 2.07E-03 3.05E-03 3.52E-03 4.54E-03 ene: -3.22E-01 -2.93E-01 -2.90E-01 -2.68E-01 -2.66E-01 -2.35E-01 -1.63E-01 -4.09E-02 ene: -3.81E-02 2.46E-01 2.71E-01 3.02E-01 3.10E-01 5.01E-01 5.10E-01 5.87E-01 res: 4.04E-07 3.56E-06 7.58E-06 7.30E-06 8.55E-06 1.44E-07 2.13E-07 5.37E-07 res: 6.85E-08 2.36E-06 8.16E-07 6.06E-08 7.44E-08 4.64E-05 3.09E-05 5.15E-03 ene: -3.22E-01 -2.93E-01 -2.90E-01 -2.69E-01 -2.66E-01 -2.35E-01 -1.63E-01 -4.10E-02 ene: -3.82E-02 2.46E-01 2.71E-01 3.02E-01 3.10E-01 5.01E-01 5.10E-01 5.75E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 952 eigenvalues (hartree) for 16 bands after 3 non-SCF iterations with 4 CG line minimizations -3.2200E-01 -2.9276E-01 -2.9046E-01 -2.6860E-01 -2.6575E-01 -2.3507E-01 -1.6273E-01 -4.0974E-02 -3.8161E-02 2.4576E-01 2.7058E-01 3.0243E-01 3.0975E-01 5.0113E-01 5.0982E-01 5.7458E-01 Total charge density [el/Bohr^3] , Maximum= 1.7062E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 1.9391E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 2 -70.729180092175 -3.833E-01 5.149E-03 2.483E+01 0.000E+00 0.000E+00 scprqt: = -3.4689501E-01 hartree Pulay update with 1 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.883 0.117 ITER STEP NUMBER 3 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 4.36E-05 3.55E-04 3.55E-04 4.71E-04 4.71E-04 4.69E-04 4.24E-04 4.24E-04 res: 4.24E-04 5.28E-05 2.93E-05 2.93E-05 2.93E-05 4.33E-05 3.52E-04 3.66E-04 ene: -4.04E-01 -4.04E-01 -4.00E-01 -4.00E-01 -4.00E-01 -3.83E-01 7.34E-02 7.34E-02 ene: 7.34E-02 1.05E-01 2.05E-01 2.05E-01 2.05E-01 3.74E-01 4.42E-01 4.42E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 959 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.0355E-01 -4.0355E-01 -4.0011E-01 -4.0011E-01 -4.0011E-01 -3.8299E-01 7.3441E-02 7.3441E-02 7.3441E-02 1.0478E-01 2.0489E-01 2.0489E-01 2.0489E-01 3.7404E-01 4.4190E-01 4.4190E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 5.52E-04 4.66E-04 4.66E-04 9.05E-04 2.97E-04 2.99E-04 3.39E-04 3.33E-04 res: 3.33E-04 1.17E-04 1.07E-04 1.07E-04 9.45E-05 3.14E-04 3.14E-04 7.99E-05 ene: -3.98E-01 -3.89E-01 -3.89E-01 -3.81E-01 -3.81E-01 -3.52E-01 -7.48E-02 4.80E-02 ene: 4.80E-02 1.30E-01 2.39E-01 2.39E-01 2.91E-01 4.12E-01 4.12E-01 4.29E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 966 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9757E-01 -3.8949E-01 -3.8949E-01 -3.8105E-01 -3.8105E-01 -3.5206E-01 -7.4779E-02 4.8029E-02 4.8029E-02 1.3027E-01 2.3877E-01 2.3877E-01 2.9123E-01 4.1166E-01 4.1166E-01 4.2866E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 1.27E-03 4.73E-04 4.71E-04 1.33E-04 1.32E-04 1.33E-03 8.46E-05 2.80E-04 res: 2.80E-04 1.90E-04 2.07E-04 2.07E-04 1.13E-04 6.10E-05 1.16E-04 1.30E-04 ene: -3.74E-01 -3.74E-01 -3.74E-01 -3.50E-01 -3.50E-01 -2.99E-01 -1.74E-01 3.07E-02 ene: 3.07E-02 1.15E-01 2.45E-01 2.45E-01 3.80E-01 4.50E-01 4.96E-01 4.96E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 973 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7387E-01 -3.7356E-01 -3.7356E-01 -3.4976E-01 -3.4976E-01 -2.9911E-01 -1.7406E-01 3.0688E-02 3.0688E-02 1.1488E-01 2.4502E-01 2.4502E-01 3.7978E-01 4.4995E-01 4.9565E-01 4.9568E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 1.23E-03 1.38E-03 3.48E-04 3.48E-04 2.46E-04 5.11E-04 3.89E-04 2.27E-04 res: 2.27E-04 1.77E-04 1.31E-04 1.09E-04 1.09E-04 2.60E-04 2.40E-04 7.67E-05 ene: -4.11E-01 -3.98E-01 -3.98E-01 -3.98E-01 -3.93E-01 -3.44E-01 -7.22E-02 1.07E-02 ene: 1.07E-02 1.46E-01 2.00E-01 3.08E-01 3.08E-01 3.55E-01 4.72E-01 5.12E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 980 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1092E-01 -3.9803E-01 -3.9803E-01 -3.9772E-01 -3.9291E-01 -3.4395E-01 -7.2234E-02 1.0704E-02 1.0704E-02 1.4617E-01 1.9975E-01 3.0841E-01 3.0841E-01 3.5543E-01 4.7239E-01 5.1227E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 2.00E-03 5.27E-04 3.86E-04 1.09E-03 8.53E-05 1.76E-03 2.71E-04 1.99E-04 res: 1.95E-04 2.27E-04 1.38E-04 2.16E-04 1.50E-04 1.42E-04 1.29E-04 1.51E-04 ene: -4.00E-01 -3.92E-01 -3.80E-01 -3.68E-01 -3.66E-01 -2.92E-01 -1.61E-01 -4.48E-02 ene: -2.25E-03 1.59E-01 2.44E-01 3.09E-01 3.26E-01 4.59E-01 5.00E-01 5.35E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 987 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.0007E-01 -3.9215E-01 -3.7980E-01 -3.6783E-01 -3.6593E-01 -2.9212E-01 -1.6057E-01 -4.4753E-02 -2.2542E-03 1.5875E-01 2.4426E-01 3.0891E-01 3.2558E-01 4.5914E-01 4.9963E-01 5.3481E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 1.53E-03 5.02E-04 4.26E-04 1.02E-03 3.07E-04 1.13E-03 3.66E-04 1.96E-04 res: 2.76E-04 1.58E-04 1.16E-04 9.71E-05 2.17E-04 3.50E-04 1.41E-04 3.21E-04 ene: -3.90E-01 -3.81E-01 -3.78E-01 -3.67E-01 -3.64E-01 -3.10E-01 -1.34E-01 -4.95E-02 ene: 2.79E-02 1.75E-01 2.71E-01 2.78E-01 3.01E-01 3.89E-01 4.65E-01 5.46E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 994 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9012E-01 -3.8136E-01 -3.7808E-01 -3.6699E-01 -3.6417E-01 -3.0986E-01 -1.3370E-01 -4.9508E-02 2.7880E-02 1.7547E-01 2.7064E-01 2.7831E-01 3.0125E-01 3.8939E-01 4.6490E-01 5.4617E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 1.64E-03 4.29E-04 1.06E-05 3.32E-04 2.33E-04 1.48E-03 1.91E-04 1.20E-04 res: 1.19E-04 2.90E-04 2.28E-04 4.70E-05 3.88E-05 6.52E-05 1.84E-04 3.43E-04 ene: -4.35E-01 -4.10E-01 -3.83E-01 -3.70E-01 -3.70E-01 -2.74E-01 -1.86E-01 -2.59E-02 ene: -2.59E-02 1.33E-01 1.40E-01 4.37E-01 4.37E-01 4.60E-01 5.21E-01 5.54E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1001 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.3453E-01 -4.0972E-01 -3.8346E-01 -3.6961E-01 -3.6961E-01 -2.7424E-01 -1.8619E-01 -2.5918E-02 -2.5918E-02 1.3345E-01 1.4016E-01 4.3666E-01 4.3666E-01 4.6031E-01 5.2123E-01 5.5431E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 2.02E-03 4.50E-04 3.64E-04 2.91E-04 1.53E-04 1.98E-03 9.43E-05 2.88E-04 res: 3.45E-05 1.27E-04 2.91E-04 1.05E-04 2.02E-04 1.64E-04 1.71E-04 2.53E-04 ene: -3.99E-01 -3.90E-01 -3.88E-01 -3.65E-01 -3.63E-01 -2.67E-01 -1.81E-01 -5.41E-02 ene: -5.06E-02 2.31E-01 2.54E-01 2.85E-01 2.97E-01 4.84E-01 4.97E-01 5.57E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1008 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9894E-01 -3.8998E-01 -3.8754E-01 -3.6529E-01 -3.6293E-01 -2.6727E-01 -1.8082E-01 -5.4112E-02 -5.0621E-02 2.3064E-01 2.5444E-01 2.8540E-01 2.9682E-01 4.8422E-01 4.9674E-01 5.5652E-01 Total charge density [el/Bohr^3] , Maximum= 1.7530E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.0192E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 3 -70.740188009782 -1.101E-02 2.018E-03 3.057E+00 0.000E+00 0.000E+00 scprqt: = -3.4520699E-01 hartree Pulay update with 2 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.914 0.112 -0.257E-01 ITER STEP NUMBER 4 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 1.76E-05 1.77E-05 2.18E-05 2.18E-05 2.18E-05 1.71E-05 2.07E-05 2.07E-05 res: 2.07E-05 3.73E-05 4.09E-06 4.09E-06 4.09E-06 2.76E-05 1.75E-05 1.76E-05 ene: -3.82E-01 -3.78E-01 -3.78E-01 -3.75E-01 -3.75E-01 -3.75E-01 7.46E-02 7.46E-02 ene: 7.46E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.78E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1015 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8165E-01 -3.7827E-01 -3.7827E-01 -3.7534E-01 -3.7534E-01 -3.7534E-01 7.4643E-02 7.4643E-02 7.4643E-02 1.0832E-01 2.0798E-01 2.0798E-01 2.0798E-01 3.7784E-01 4.4295E-01 4.4295E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 8.70E-05 2.15E-05 2.15E-05 1.52E-05 1.53E-05 7.64E-05 2.42E-05 1.66E-05 res: 1.66E-05 2.08E-05 8.30E-06 8.30E-06 1.37E-05 1.65E-05 1.65E-05 1.80E-05 ene: -3.78E-01 -3.65E-01 -3.65E-01 -3.56E-01 -3.56E-01 -3.46E-01 -7.21E-02 4.95E-02 ene: 4.95E-02 1.34E-01 2.41E-01 2.41E-01 2.92E-01 4.13E-01 4.13E-01 4.31E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1022 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7803E-01 -3.6462E-01 -3.6462E-01 -3.5605E-01 -3.5605E-01 -3.4570E-01 -7.2074E-02 4.9458E-02 4.9458E-02 1.3369E-01 2.4146E-01 2.4146E-01 2.9249E-01 4.1274E-01 4.1274E-01 4.3068E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 1.26E-04 2.14E-05 2.14E-05 7.21E-06 7.14E-06 1.13E-04 1.58E-05 1.48E-05 res: 1.48E-05 2.21E-05 1.39E-05 1.39E-05 9.31E-06 1.49E-05 8.50E-06 1.33E-05 ene: -3.57E-01 -3.49E-01 -3.49E-01 -3.25E-01 -3.25E-01 -2.91E-01 -1.71E-01 3.22E-02 ene: 3.22E-02 1.19E-01 2.47E-01 2.47E-01 3.79E-01 4.52E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1029 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5650E-01 -3.4886E-01 -3.4886E-01 -3.2483E-01 -3.2483E-01 -2.9085E-01 -1.7126E-01 3.2163E-02 3.2163E-02 1.1853E-01 2.4732E-01 2.4732E-01 3.7901E-01 4.5222E-01 4.9673E-01 4.9674E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 6.58E-05 1.58E-05 1.58E-05 1.26E-05 1.58E-05 5.79E-05 2.86E-05 1.20E-05 res: 1.20E-05 1.73E-05 2.50E-05 8.52E-06 8.52E-06 1.82E-05 1.20E-05 2.72E-05 ene: -3.89E-01 -3.73E-01 -3.73E-01 -3.72E-01 -3.68E-01 -3.40E-01 -6.89E-02 1.22E-02 ene: 1.22E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.16E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1036 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8878E-01 -3.7309E-01 -3.7309E-01 -3.7243E-01 -3.6793E-01 -3.4011E-01 -6.8929E-02 1.2151E-02 1.2151E-02 1.4920E-01 2.0121E-01 3.1090E-01 3.1090E-01 3.5664E-01 4.7313E-01 5.1595E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 6.26E-05 3.21E-05 1.81E-05 3.45E-05 4.11E-06 7.77E-05 2.20E-05 1.11E-05 res: 1.08E-05 2.06E-05 1.68E-05 1.42E-05 1.17E-05 1.61E-05 9.17E-06 3.31E-05 ene: -3.78E-01 -3.68E-01 -3.55E-01 -3.44E-01 -3.41E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -8.20E-04 1.61E-01 2.46E-01 3.11E-01 3.28E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1043 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7773E-01 -3.6774E-01 -3.5490E-01 -3.4392E-01 -3.4087E-01 -2.8752E-01 -1.5680E-01 -4.3120E-02 -8.1970E-04 1.6126E-01 2.4574E-01 3.1116E-01 3.2766E-01 4.6031E-01 5.0077E-01 5.3745E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 8.68E-05 2.36E-05 2.02E-05 1.51E-05 2.88E-05 8.78E-05 2.52E-05 1.14E-05 res: 1.36E-05 1.76E-05 1.25E-05 9.07E-06 1.75E-05 1.87E-05 1.23E-05 1.23E-04 ene: -3.70E-01 -3.57E-01 -3.53E-01 -3.42E-01 -3.40E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.94E-02 1.78E-01 2.73E-01 2.81E-01 3.02E-01 3.91E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1050 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.6961E-01 -3.5661E-01 -3.5329E-01 -3.4200E-01 -3.4018E-01 -3.0376E-01 -1.3019E-01 -4.7912E-02 2.9367E-02 1.7840E-01 2.7281E-01 2.8073E-01 3.0179E-01 3.9068E-01 4.6808E-01 5.4743E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 5.26E-05 1.74E-05 6.22E-07 1.94E-05 6.06E-06 3.89E-05 2.19E-05 8.71E-06 res: 8.60E-06 2.04E-05 1.40E-05 6.40E-06 6.80E-06 1.12E-05 5.92E-05 5.71E-05 ene: -4.11E-01 -3.85E-01 -3.58E-01 -3.45E-01 -3.45E-01 -2.73E-01 -1.81E-01 -2.46E-02 ene: -2.46E-02 1.37E-01 1.41E-01 4.39E-01 4.39E-01 4.61E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1057 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1106E-01 -3.8470E-01 -3.5821E-01 -3.4467E-01 -3.4467E-01 -2.7279E-01 -1.8145E-01 -2.4580E-02 -2.4580E-02 1.3713E-01 1.4064E-01 4.3934E-01 4.3934E-01 4.6138E-01 5.2089E-01 5.5486E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 7.49E-05 2.30E-05 1.56E-05 1.41E-05 6.42E-06 7.10E-05 1.56E-05 1.40E-05 res: 4.22E-06 1.87E-05 1.60E-05 1.10E-05 1.06E-05 1.41E-05 1.17E-05 7.40E-05 ene: -3.77E-01 -3.65E-01 -3.63E-01 -3.40E-01 -3.38E-01 -2.64E-01 -1.76E-01 -5.25E-02 ene: -4.96E-02 2.33E-01 2.54E-01 2.88E-01 3.00E-01 4.85E-01 4.99E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1064 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7716E-01 -3.6502E-01 -3.6259E-01 -3.4038E-01 -3.3793E-01 -2.6418E-01 -1.7598E-01 -5.2463E-02 -4.9553E-02 2.3350E-01 2.5407E-01 2.8765E-01 3.0012E-01 4.8546E-01 4.9942E-01 5.5779E-01 Total charge density [el/Bohr^3] , Maximum= 1.7438E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.0879E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 4 -70.741173596899 -9.856E-04 1.263E-04 2.700E-01 0.000E+00 0.000E+00 scprqt: = -3.4571771E-01 hartree Pulay update with 3 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.898 0.156 -0.422E-01 -0.116E-01 ITER STEP NUMBER 5 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.02E-06 5.40E-08 5.47E-08 1.93E-07 1.94E-07 1.94E-07 5.11E-07 5.11E-07 res: 5.11E-07 2.06E-06 3.39E-07 3.39E-07 3.39E-07 1.22E-07 6.03E-08 7.60E-08 ene: -3.81E-01 -3.80E-01 -3.80E-01 -3.77E-01 -3.77E-01 -3.77E-01 7.54E-02 7.54E-02 ene: 7.54E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1071 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8129E-01 -3.8019E-01 -3.8019E-01 -3.7721E-01 -3.7721E-01 -3.7721E-01 7.5363E-02 7.5363E-02 7.5363E-02 1.0816E-01 2.0759E-01 2.0759E-01 2.0759E-01 3.7717E-01 4.4304E-01 4.4304E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 2.08E-06 1.42E-07 1.42E-07 8.82E-08 8.81E-08 2.53E-06 1.41E-06 6.92E-07 res: 6.92E-07 1.61E-06 6.46E-07 6.46E-07 1.60E-06 1.66E-07 1.66E-07 1.03E-06 ene: -3.79E-01 -3.67E-01 -3.67E-01 -3.58E-01 -3.58E-01 -3.46E-01 -7.20E-02 5.00E-02 ene: 5.00E-02 1.34E-01 2.41E-01 2.41E-01 2.92E-01 4.13E-01 4.13E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1078 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7909E-01 -3.6650E-01 -3.6650E-01 -3.5794E-01 -3.5794E-01 -3.4608E-01 -7.2019E-02 4.9996E-02 4.9996E-02 1.3356E-01 2.4119E-01 2.4119E-01 2.9247E-01 4.1257E-01 4.1257E-01 4.2981E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 2.23E-06 1.63E-07 1.63E-07 3.24E-08 3.30E-08 2.28E-06 1.92E-06 7.79E-07 res: 7.78E-07 1.67E-06 5.95E-07 5.95E-07 1.98E-06 6.29E-07 3.59E-07 8.12E-07 ene: -3.57E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.26E-02 ene: 3.26E-02 1.18E-01 2.47E-01 2.47E-01 3.78E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1085 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5739E-01 -3.5073E-01 -3.5073E-01 -3.2674E-01 -3.2674E-01 -2.9116E-01 -1.7152E-01 3.2632E-02 3.2632E-02 1.1840E-01 2.4699E-01 2.4699E-01 3.7784E-01 4.5276E-01 4.9686E-01 4.9686E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 1.31E-06 1.47E-07 1.47E-07 3.70E-08 1.17E-07 2.39E-06 1.34E-06 8.44E-07 res: 8.44E-07 9.90E-07 1.67E-06 8.20E-07 8.20E-07 7.68E-07 4.50E-08 1.33E-06 ene: -3.90E-01 -3.75E-01 -3.75E-01 -3.74E-01 -3.70E-01 -3.40E-01 -6.88E-02 1.25E-02 ene: 1.25E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1092 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9024E-01 -3.7497E-01 -3.7497E-01 -3.7435E-01 -3.6982E-01 -3.4006E-01 -6.8829E-02 1.2500E-02 1.2500E-02 1.4897E-01 2.0084E-01 3.1091E-01 3.1091E-01 3.5665E-01 4.7330E-01 5.1506E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 1.23E-06 2.99E-07 1.23E-07 4.96E-07 3.19E-08 2.36E-06 1.63E-06 1.27E-06 res: 9.48E-07 1.20E-06 1.51E-06 1.04E-06 8.09E-07 1.85E-06 3.05E-07 7.51E-06 ene: -3.79E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.87E-01 -1.57E-01 -4.30E-02 ene: -4.98E-04 1.61E-01 2.46E-01 3.11E-01 3.28E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1099 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7923E-01 -3.6957E-01 -3.5678E-01 -3.4569E-01 -3.4278E-01 -2.8733E-01 -1.5706E-01 -4.3003E-02 -4.9819E-04 1.6098E-01 2.4566E-01 3.1098E-01 3.2755E-01 4.6023E-01 5.0099E-01 5.3745E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 1.77E-06 1.43E-07 1.57E-07 6.06E-08 4.65E-07 2.53E-06 1.57E-06 1.07E-06 res: 8.27E-07 1.36E-06 9.42E-07 7.65E-07 1.72E-06 1.14E-07 1.30E-06 5.02E-05 ene: -3.71E-01 -3.58E-01 -3.55E-01 -3.44E-01 -3.42E-01 -3.04E-01 -1.30E-01 -4.78E-02 ene: 2.98E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.91E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1106 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7086E-01 -3.5849E-01 -3.5517E-01 -3.4391E-01 -3.4196E-01 -3.0389E-01 -1.3031E-01 -4.7821E-02 2.9810E-02 1.7831E-01 2.7310E-01 2.8049E-01 3.0118E-01 3.9052E-01 4.6792E-01 5.4730E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 7.97E-07 1.07E-07 4.23E-09 1.37E-07 7.11E-08 1.24E-06 1.33E-06 1.32E-06 res: 1.54E-06 6.01E-07 6.22E-07 1.40E-06 1.79E-06 8.44E-07 1.12E-05 1.85E-06 ene: -4.13E-01 -3.87E-01 -3.60E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.43E-02 ene: -2.43E-02 1.37E-01 1.40E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1113 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1273E-01 -3.8659E-01 -3.6013E-01 -3.4656E-01 -3.4656E-01 -2.7200E-01 -1.8194E-01 -2.4323E-02 -2.4323E-02 1.3731E-01 1.3951E-01 4.3941E-01 4.3941E-01 4.6206E-01 5.2122E-01 5.5507E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 1.37E-06 1.07E-07 9.94E-08 1.14E-07 4.12E-08 2.05E-06 8.55E-07 1.33E-06 res: 1.41E-06 8.77E-07 1.63E-06 7.23E-07 3.89E-07 1.45E-06 5.57E-07 5.59E-06 ene: -3.79E-01 -3.67E-01 -3.64E-01 -3.42E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.96E-02 2.34E-01 2.54E-01 2.87E-01 3.00E-01 4.86E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1120 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7860E-01 -3.6692E-01 -3.6448E-01 -3.4227E-01 -3.3983E-01 -2.6356E-01 -1.7651E-01 -5.2194E-02 -4.9639E-02 2.3400E-01 2.5356E-01 2.8702E-01 3.0019E-01 4.8552E-01 4.9968E-01 5.5782E-01 Total charge density [el/Bohr^3] , Maximum= 1.7442E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1315E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 5 -70.741235857701 -6.226E-05 5.018E-05 1.393E-02 0.000E+00 0.000E+00 scprqt: = -3.4588059E-01 hartree Pulay update with 4 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.33 -0.249 -0.840E-01 0.825E-03 0.522E-02 ITER STEP NUMBER 6 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.55E-09 3.16E-08 3.17E-08 2.79E-08 2.79E-08 2.79E-08 2.60E-08 2.60E-08 res: 2.60E-08 2.18E-08 2.87E-09 2.87E-09 2.87E-09 4.76E-08 3.15E-08 3.39E-08 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1127 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8142E-01 -3.8105E-01 -3.8105E-01 -3.7806E-01 -3.7806E-01 -3.7806E-01 7.5209E-02 7.5209E-02 7.5209E-02 1.0783E-01 2.0756E-01 2.0756E-01 2.0756E-01 3.7702E-01 4.4292E-01 4.4292E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 1.32E-07 3.09E-08 3.09E-08 2.34E-08 2.33E-08 1.31E-07 4.57E-08 2.25E-08 res: 2.25E-08 4.33E-08 1.66E-08 1.66E-08 1.11E-07 3.65E-08 3.65E-08 1.89E-07 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1134 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7971E-01 -3.6735E-01 -3.6735E-01 -3.5880E-01 -3.5880E-01 -3.4643E-01 -7.2184E-02 4.9866E-02 4.9866E-02 1.3340E-01 2.4111E-01 2.4111E-01 2.9219E-01 4.1243E-01 4.1243E-01 4.2955E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 1.26E-07 2.93E-08 2.92E-08 1.28E-08 1.32E-08 1.40E-07 5.16E-08 1.59E-08 res: 1.59E-08 7.95E-08 2.48E-08 2.48E-08 1.46E-07 8.62E-08 3.72E-08 2.04E-07 ene: -3.58E-01 -3.52E-01 -3.52E-01 -3.28E-01 -3.28E-01 -2.92E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1141 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5798E-01 -3.5158E-01 -3.5158E-01 -3.2758E-01 -3.2758E-01 -2.9157E-01 -1.7166E-01 3.2512E-02 3.2512E-02 1.1826E-01 2.4687E-01 2.4687E-01 3.7722E-01 4.5282E-01 4.9670E-01 4.9670E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 9.35E-08 2.15E-08 2.15E-08 2.27E-08 3.11E-08 7.61E-08 2.89E-08 1.48E-08 res: 1.48E-08 7.28E-08 8.83E-08 1.02E-08 1.02E-08 7.10E-08 2.21E-08 2.86E-07 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.71E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1148 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9099E-01 -3.7583E-01 -3.7583E-01 -3.7521E-01 -3.7067E-01 -3.4031E-01 -6.9002E-02 1.2386E-02 1.2386E-02 1.4889E-01 2.0052E-01 3.1082E-01 3.1082E-01 3.5652E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 7.79E-08 3.93E-08 2.61E-08 4.49E-08 7.93E-09 9.81E-08 2.03E-08 4.34E-08 res: 1.12E-08 8.64E-08 6.69E-08 1.19E-07 2.03E-08 1.36E-07 3.83E-08 4.31E-06 ene: -3.80E-01 -3.70E-01 -3.58E-01 -3.47E-01 -3.44E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -6.07E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1155 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7999E-01 -3.7040E-01 -3.5763E-01 -3.4651E-01 -3.4363E-01 -2.8762E-01 -1.5719E-01 -4.3114E-02 -6.0676E-04 1.6081E-01 2.4539E-01 3.1089E-01 3.2742E-01 4.6001E-01 5.0086E-01 5.3729E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 1.06E-07 2.93E-08 2.60E-08 2.66E-08 4.41E-08 1.16E-07 3.01E-08 5.39E-08 res: 1.71E-08 4.30E-08 7.93E-08 2.03E-08 8.27E-08 4.32E-08 1.51E-07 2.67E-05 ene: -3.72E-01 -3.59E-01 -3.56E-01 -3.45E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1162 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7155E-01 -3.5933E-01 -3.5602E-01 -3.4475E-01 -3.4277E-01 -3.0422E-01 -1.3047E-01 -4.7928E-02 2.9691E-02 1.7815E-01 2.7305E-01 2.8038E-01 3.0076E-01 3.9039E-01 4.6790E-01 5.4704E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 5.54E-08 3.38E-08 1.02E-09 2.32E-08 1.40E-08 4.82E-08 9.72E-09 6.88E-09 res: 7.23E-09 7.48E-08 1.56E-08 1.67E-08 3.41E-08 5.78E-08 4.81E-06 2.08E-06 ene: -4.14E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1169 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1354E-01 -3.8744E-01 -3.6099E-01 -3.4741E-01 -3.4741E-01 -2.7223E-01 -1.8204E-01 -2.4424E-02 -2.4424E-02 1.3736E-01 1.3904E-01 4.3927E-01 4.3927E-01 4.6199E-01 5.2106E-01 5.5494E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 8.03E-08 2.47E-08 3.05E-08 1.89E-08 1.05E-08 8.60E-08 2.47E-09 3.84E-08 res: 2.70E-08 8.31E-09 6.89E-08 1.43E-08 4.23E-08 2.88E-08 7.66E-08 7.67E-06 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.41E-01 -2.64E-01 -1.77E-01 -5.23E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1176 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7935E-01 -3.6778E-01 -3.6533E-01 -3.4312E-01 -3.4068E-01 -2.6384E-01 -1.7662E-01 -5.2255E-02 -4.9803E-02 2.3387E-01 2.5309E-01 2.8682E-01 3.0032E-01 4.8533E-01 4.9958E-01 5.5764E-01 Total charge density [el/Bohr^3] , Maximum= 1.7446E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1477E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 6 -70.741237325221 -1.468E-06 2.671E-05 6.315E-04 0.000E+00 0.000E+00 scprqt: = -3.4587081E-01 hartree Pulay update with 5 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.11 -0.992E-01 -0.385E-02 -0.429E-02 0.104E-02 ITER STEP NUMBER 7 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 6.64E-10 3.41E-09 3.41E-09 3.74E-09 3.71E-09 3.72E-09 3.15E-09 3.15E-09 res: 3.15E-09 2.94E-09 4.16E-10 4.16E-10 4.16E-10 3.55E-09 3.38E-09 3.58E-09 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1183 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8139E-01 -3.8074E-01 -3.8074E-01 -3.7776E-01 -3.7776E-01 -3.7776E-01 7.5246E-02 7.5246E-02 7.5246E-02 1.0787E-01 2.0759E-01 2.0759E-01 2.0759E-01 3.7706E-01 4.4294E-01 4.4294E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 1.84E-08 3.91E-09 3.92E-09 2.80E-09 2.81E-09 1.76E-08 3.77E-09 2.38E-09 res: 2.38E-09 1.48E-09 1.33E-09 1.33E-09 4.65E-09 3.41E-09 3.41E-09 7.38E-09 ene: -3.79E-01 -3.67E-01 -3.67E-01 -3.58E-01 -3.58E-01 -3.46E-01 -7.21E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1190 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7949E-01 -3.6705E-01 -3.6705E-01 -3.5849E-01 -3.5849E-01 -3.4632E-01 -7.2146E-02 4.9901E-02 4.9901E-02 1.3344E-01 2.4114E-01 2.4114E-01 2.9221E-01 4.1244E-01 4.1244E-01 4.2955E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 1.94E-08 3.91E-09 3.91E-09 1.33E-09 1.35E-09 1.81E-08 3.01E-09 1.91E-09 res: 1.91E-09 2.54E-09 2.58E-09 2.58E-09 5.65E-09 1.69E-09 1.59E-09 4.39E-09 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1197 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5777E-01 -3.5127E-01 -3.5127E-01 -3.2727E-01 -3.2727E-01 -2.9144E-01 -1.7163E-01 3.2546E-02 3.2546E-02 1.1831E-01 2.4690E-01 2.4690E-01 3.7716E-01 4.5289E-01 4.9671E-01 4.9671E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 1.28E-08 2.73E-09 2.72E-09 2.47E-09 3.00E-09 1.14E-08 3.16E-09 1.57E-09 res: 1.57E-09 3.44E-09 6.01E-09 1.02E-09 1.02E-09 3.28E-09 2.30E-09 1.26E-08 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1204 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9073E-01 -3.7553E-01 -3.7553E-01 -3.7490E-01 -3.7036E-01 -3.4024E-01 -6.8955E-02 1.2416E-02 1.2416E-02 1.4892E-01 2.0053E-01 3.1086E-01 3.1086E-01 3.5655E-01 4.7320E-01 5.1478E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 1.14E-08 5.03E-09 3.28E-09 6.28E-09 8.42E-10 1.29E-08 2.05E-09 2.42E-09 res: 1.28E-09 4.88E-09 4.01E-09 4.29E-09 1.90E-09 5.60E-09 2.18E-09 3.66E-07 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.78E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1211 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7972E-01 -3.7010E-01 -3.5733E-01 -3.4622E-01 -3.4333E-01 -2.8754E-01 -1.5715E-01 -4.3088E-02 -5.7810E-04 1.6083E-01 2.4541E-01 3.1092E-01 3.2745E-01 4.6004E-01 5.0087E-01 5.3732E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 1.51E-08 4.45E-09 3.61E-09 2.79E-09 5.66E-09 1.58E-08 2.75E-09 2.67E-09 res: 1.85E-09 2.49E-09 2.65E-09 1.52E-09 5.73E-09 3.77E-09 5.03E-09 9.16E-06 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.42E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1218 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7131E-01 -3.5903E-01 -3.5572E-01 -3.4445E-01 -3.4248E-01 -3.0412E-01 -1.3043E-01 -4.7902E-02 2.9724E-02 1.7818E-01 2.7309E-01 2.8040E-01 3.0075E-01 3.9041E-01 4.6794E-01 5.4702E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 8.56E-09 2.98E-09 3.36E-10 3.43E-09 1.24E-09 6.95E-09 1.11E-09 7.23E-10 res: 5.53E-10 2.16E-09 3.32E-09 4.29E-10 9.06E-10 7.09E-10 6.50E-07 2.23E-08 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1225 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1325E-01 -3.8714E-01 -3.6068E-01 -3.4711E-01 -3.4711E-01 -2.7218E-01 -1.8200E-01 -2.4398E-02 -2.4398E-02 1.3742E-01 1.3900E-01 4.3930E-01 4.3930E-01 4.6205E-01 5.2106E-01 5.5496E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 1.18E-08 4.67E-09 2.66E-09 2.52E-09 1.20E-09 1.11E-08 6.09E-10 1.95E-09 res: 1.87E-09 1.05E-09 5.41E-09 1.76E-09 1.83E-09 2.00E-09 3.80E-09 3.94E-07 ene: -3.79E-01 -3.67E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1232 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7909E-01 -3.6747E-01 -3.6502E-01 -3.4282E-01 -3.4037E-01 -2.6377E-01 -1.7658E-01 -5.2220E-02 -4.9794E-02 2.3392E-01 2.5306E-01 2.8684E-01 3.0038E-01 4.8537E-01 4.9961E-01 5.5765E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1509E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 7 -70.741237491905 -1.667E-07 9.158E-06 1.214E-05 0.000E+00 0.000E+00 scprqt: = -3.4588235E-01 hartree Pulay update with 6 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.10 -0.806E-01 -0.282E-01 0.371E-02 0.280E-02 ITER STEP NUMBER 8 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.32E-11 4.05E-11 4.04E-11 3.72E-11 3.74E-11 3.72E-11 3.23E-11 3.23E-11 res: 3.23E-11 2.24E-11 4.25E-12 4.25E-12 4.25E-12 3.86E-11 4.00E-11 4.38E-11 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1239 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8078E-01 -3.8078E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 2.23E-10 4.23E-11 4.23E-11 3.04E-11 3.04E-11 2.10E-10 2.93E-11 2.58E-11 res: 2.58E-11 5.57E-11 1.48E-11 1.48E-11 3.24E-11 3.80E-11 3.79E-11 8.66E-11 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1246 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5853E-01 -3.5853E-01 -3.4634E-01 -7.2161E-02 4.9886E-02 4.9886E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 2.31E-10 3.87E-11 3.87E-11 1.61E-11 1.60E-11 2.23E-10 1.93E-11 1.96E-11 res: 1.96E-11 9.59E-11 2.48E-11 2.48E-11 4.72E-11 9.33E-11 1.02E-11 1.81E-09 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1253 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 1.51E-10 2.70E-11 2.70E-11 2.97E-11 4.25E-11 1.34E-10 3.80E-11 1.79E-11 res: 1.79E-11 5.37E-11 1.94E-11 1.17E-11 1.17E-11 8.71E-11 2.82E-11 1.36E-10 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1260 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8972E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 1.31E-10 5.98E-11 3.51E-11 7.41E-11 8.34E-12 1.52E-10 2.49E-11 3.34E-11 res: 1.44E-11 5.92E-11 2.09E-11 7.20E-11 1.81E-11 8.47E-11 6.04E-11 1.89E-07 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1267 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7976E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9195E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 1.81E-10 4.39E-11 3.55E-11 3.64E-11 7.09E-11 1.85E-10 2.66E-11 3.94E-11 res: 2.15E-11 3.66E-11 6.99E-11 1.28E-11 4.14E-11 4.23E-11 1.24E-10 4.67E-06 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1274 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5907E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7915E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6793E-01 5.4699E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 9.47E-11 4.82E-11 5.22E-12 2.93E-11 1.61E-11 7.50E-11 2.22E-11 1.04E-11 res: 7.07E-12 1.11E-10 2.46E-11 5.60E-12 3.38E-12 8.87E-11 2.77E-07 1.46E-08 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1281 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4412E-02 -2.4412E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 1.38E-10 3.89E-11 4.26E-11 2.52E-11 1.46E-11 1.31E-10 1.13E-11 5.04E-11 res: 2.26E-12 1.73E-11 2.96E-11 1.20E-11 6.94E-11 5.71E-11 5.10E-11 5.73E-07 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1288 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2232E-02 -4.9808E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9959E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 8 -70.741237494642 -2.736E-09 4.672E-06 2.006E-07 0.000E+00 0.000E+00 scprqt: = -3.4588101E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.25 -0.269 0.174E-01 0.424E-02 -0.214E-03 ITER STEP NUMBER 9 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 8.20E-13 9.26E-14 9.22E-14 8.56E-14 9.04E-14 8.39E-14 6.85E-14 6.85E-14 res: 6.85E-14 6.28E-13 2.17E-14 2.17E-14 2.17E-14 1.41E-12 4.06E-13 5.93E-13 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1295 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 6.11E-13 1.03E-13 1.03E-13 7.68E-14 7.70E-14 8.52E-13 2.99E-13 7.18E-14 res: 7.18E-14 8.23E-13 9.87E-14 9.87E-14 6.17E-13 2.42E-13 2.41E-13 1.19E-12 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1302 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9886E-02 4.9886E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 5.52E-13 9.65E-14 9.65E-14 8.44E-14 8.38E-14 6.08E-13 6.06E-13 4.51E-14 res: 4.51E-14 1.44E-12 1.81E-13 1.81E-13 7.76E-13 3.14E-12 6.40E-13 3.21E-11 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1309 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 3.49E-13 6.34E-14 6.26E-14 7.22E-14 1.52E-13 9.21E-13 2.80E-13 9.68E-14 res: 9.68E-14 1.43E-12 6.31E-13 7.89E-14 7.89E-14 1.18E-12 1.08E-13 2.76E-12 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1316 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 2.60E-13 1.77E-13 8.47E-14 2.15E-13 4.69E-14 4.59E-13 3.11E-13 7.64E-13 res: 1.26E-13 1.13E-12 3.27E-13 1.07E-12 1.60E-13 1.82E-12 3.74E-12 1.77E-08 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1323 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9167E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 3.80E-13 1.35E-13 7.66E-14 1.09E-13 2.42E-13 5.94E-13 1.71E-13 9.35E-13 res: 1.10E-13 5.22E-13 1.56E-12 4.50E-14 7.47E-13 2.64E-13 2.95E-12 1.74E-06 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1330 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 1.98E-13 1.90E-13 1.80E-14 6.01E-14 4.97E-14 2.17E-13 3.48E-13 2.33E-13 res: 7.31E-14 1.94E-12 1.54E-13 2.18E-13 1.81E-13 2.76E-12 3.82E-08 2.44E-10 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1337 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 2.59E-13 1.21E-13 1.64E-13 5.11E-14 7.01E-14 2.80E-13 3.56E-14 1.15E-12 res: 4.54E-13 5.32E-14 5.21E-13 1.03E-13 1.47E-12 2.25E-12 1.05E-12 2.88E-08 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1344 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2232E-02 -4.9808E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 9 -70.741237494666 -2.454E-11 1.742E-06 8.835E-09 0.000E+00 0.000E+00 scprqt: = -3.4588073E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.29 -0.321 0.354E-01 -0.158E-02 -0.596E-03 ITER STEP NUMBER 10 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 4.89E-14 1.49E-15 1.50E-15 2.16E-15 2.15E-15 2.13E-15 3.77E-15 3.77E-15 res: 3.77E-15 2.05E-14 2.45E-15 2.45E-15 2.45E-15 6.93E-14 2.20E-15 2.34E-15 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1351 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 2.20E-14 2.38E-15 2.39E-15 1.53E-15 1.53E-15 3.60E-14 1.37E-14 4.11E-15 res: 4.11E-15 5.48E-14 7.69E-15 7.69E-15 2.78E-14 9.56E-15 9.54E-15 7.52E-14 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1358 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9886E-02 4.9886E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 1.94E-14 2.34E-15 2.34E-15 1.30E-15 1.31E-15 2.45E-14 3.09E-14 4.60E-15 res: 4.60E-15 8.94E-14 7.84E-15 7.84E-15 5.03E-14 1.50E-13 2.06E-14 1.65E-11 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1365 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 1.20E-14 1.55E-15 1.54E-15 1.05E-15 4.30E-15 4.44E-14 1.18E-14 4.10E-15 res: 4.10E-15 9.20E-14 2.94E-14 4.22E-15 4.22E-15 6.70E-14 1.31E-15 1.69E-13 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1372 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 8.09E-15 5.10E-15 1.91E-15 6.56E-15 5.98E-16 1.80E-14 1.76E-14 4.38E-14 res: 7.84E-15 7.28E-14 1.26E-14 7.58E-14 7.49E-15 1.01E-13 1.12E-13 9.09E-09 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1379 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9160E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 1.26E-14 3.36E-15 1.81E-15 2.25E-15 7.60E-15 2.44E-14 9.30E-15 5.46E-14 res: 7.21E-15 3.04E-14 1.07E-13 2.64E-15 3.58E-14 8.73E-15 1.49E-13 8.53E-07 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1386 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 5.55E-15 5.84E-15 1.50E-16 1.29E-15 9.78E-16 5.79E-15 2.29E-14 1.09E-14 res: 4.46E-15 1.25E-13 3.75E-15 2.77E-15 2.69E-15 1.21E-13 1.55E-08 2.09E-10 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1393 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 8.27E-15 2.63E-15 4.96E-15 1.03E-15 1.15E-15 8.69E-15 6.16E-15 6.65E-14 res: 1.96E-14 7.50E-15 1.09E-14 6.54E-15 1.08E-13 6.50E-14 9.73E-14 4.14E-08 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1400 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2232E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 10 -70.741237494667 -7.674E-13 8.528E-07 1.220E-10 0.000E+00 0.000E+00 scprqt: = -3.4588067E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.11 -0.106 -0.116E-01 0.434E-02 -0.251E-03 ITER STEP NUMBER 11 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 7.71E-16 3.91E-17 3.90E-17 5.17E-17 5.25E-17 5.19E-17 6.74E-17 6.74E-17 res: 6.74E-17 2.89E-16 4.23E-17 4.23E-17 4.23E-17 1.12E-15 1.74E-16 2.07E-16 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1407 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 3.94E-16 5.50E-17 5.50E-17 3.58E-17 3.58E-17 6.20E-16 2.12E-16 6.56E-17 res: 6.56E-17 7.67E-16 8.74E-17 8.74E-17 4.16E-16 1.40E-16 1.39E-16 9.87E-16 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1414 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 3.27E-16 5.53E-17 5.53E-17 2.54E-17 2.51E-17 4.08E-16 4.96E-16 5.83E-17 res: 5.83E-17 1.16E-15 1.01E-16 1.01E-16 8.12E-16 2.53E-15 1.71E-14 3.71E-13 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1421 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 2.19E-16 3.69E-17 3.70E-17 2.73E-17 7.86E-17 7.42E-16 1.66E-16 6.99E-17 res: 6.99E-17 1.27E-15 5.89E-16 6.71E-17 6.71E-17 9.80E-16 9.66E-17 2.55E-15 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1428 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 1.52E-16 9.68E-17 4.48E-17 1.24E-16 1.20E-17 3.16E-16 2.58E-16 6.23E-16 res: 1.07E-16 1.11E-15 2.80E-16 9.89E-16 1.02E-16 1.58E-15 1.52E-14 9.22E-10 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1435 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 2.25E-16 7.45E-17 4.55E-17 4.63E-17 1.38E-16 4.14E-16 1.43E-16 7.75E-16 res: 1.04E-16 4.36E-16 1.46E-15 2.36E-17 6.83E-16 1.56E-16 2.49E-15 3.35E-07 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1442 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 1.07E-16 1.01E-16 2.10E-18 3.10E-17 2.16E-17 1.59E-16 2.96E-16 1.62E-16 res: 4.87E-17 1.72E-15 1.32E-16 3.28E-17 2.15E-16 1.97E-15 2.28E-09 4.77E-12 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1449 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 1.50E-16 7.13E-17 8.61E-17 2.53E-17 2.15E-17 1.83E-16 6.34E-17 9.23E-16 res: 3.53E-16 9.02E-17 2.95E-16 1.34E-16 1.30E-15 9.80E-16 3.51E-15 2.14E-09 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1456 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 11 -70.741237494667 -9.948E-14 3.347E-07 6.217E-13 0.000E+00 0.000E+00 scprqt: = -3.4588066E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.16 -0.172 0.149E-01 0.275E-03 -0.542E-04 ITER STEP NUMBER 12 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 3.27E-19 4.23E-21 5.14E-21 6.80E-21 6.39E-21 6.90E-21 1.71E-20 1.71E-20 res: 1.71E-20 6.42E-20 5.80E-20 5.80E-20 5.80E-20 3.66E-18 1.81E-19 1.22E-19 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1463 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 8.07E-20 7.58E-21 7.45E-21 6.17E-21 6.04E-21 2.10E-19 2.08E-19 5.92E-20 res: 5.92E-20 7.77E-19 1.14E-19 1.14E-19 4.98E-19 3.58E-19 3.04E-19 2.05E-18 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1470 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 5.42E-20 1.37E-20 1.34E-20 2.61E-20 2.37E-20 1.20E-19 5.68E-19 2.54E-20 res: 2.54E-20 9.57E-19 2.31E-19 2.31E-19 1.33E-18 6.04E-18 4.35E-14 1.46E-13 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1477 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 4.97E-20 5.47E-21 5.62E-21 1.70E-21 9.60E-21 2.65E-19 5.76E-20 2.97E-20 res: 2.97E-20 1.03E-18 2.70E-19 9.66E-20 9.66E-20 1.27E-18 9.73E-19 8.65E-18 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1484 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 3.43E-20 2.26E-20 7.32E-21 2.70E-20 1.08E-20 1.11E-19 1.14E-19 5.28E-19 res: 3.85E-20 1.02E-18 2.27E-19 1.32E-18 2.61E-19 5.45E-18 3.72E-16 4.57E-10 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1491 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 4.44E-20 1.03E-20 6.51E-21 4.81E-21 2.77E-20 1.69E-19 3.89E-20 7.64E-19 res: 3.42E-20 4.01E-19 1.71E-18 2.17E-19 2.63E-19 3.63E-19 4.16E-17 1.60E-07 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1498 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 2.58E-20 1.02E-20 8.35E-22 1.55E-20 1.76E-20 2.01E-20 2.04E-19 4.92E-20 res: 3.45E-20 1.61E-18 6.80E-20 5.18E-19 1.47E-18 1.62E-17 9.05E-10 4.32E-12 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1505 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 2.41E-20 1.17E-20 1.14E-20 6.20E-21 1.88E-20 7.14E-20 9.04E-21 8.39E-19 res: 1.03E-19 5.69E-20 1.02E-19 5.16E-20 1.08E-18 1.01E-17 2.01E-16 3.07E-09 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1512 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 12 -70.741237494667 -4.263E-14 1.598E-07 6.578E-15 0.000E+00 0.000E+00 scprqt: = -3.4588066E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.16 -0.182 0.187E-01 -0.162E-02 -0.437E-04 ITER STEP NUMBER 13 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 13 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 2.68E-21 4.03E-23 3.33E-23 2.02E-22 2.05E-22 2.07E-22 7.50E-22 7.50E-22 res: 7.50E-22 2.93E-21 9.31E-22 9.31E-22 9.31E-22 5.29E-21 2.66E-20 2.31E-20 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1519 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 1.58E-21 1.32E-22 1.32E-22 1.07E-22 1.05E-22 2.74E-21 4.14E-21 1.49E-21 res: 1.49E-21 4.41E-21 2.11E-21 2.11E-21 3.44E-21 7.04E-21 5.95E-21 1.49E-20 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1526 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 1.78E-21 2.14E-22 2.12E-22 3.21E-22 2.77E-22 2.76E-21 5.54E-21 1.19E-21 res: 1.19E-21 2.56E-21 5.40E-21 5.40E-21 3.45E-21 1.78E-19 1.31E-15 3.41E-15 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1533 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 9.92E-22 1.78E-22 1.81E-22 2.15E-23 1.03E-22 2.98E-21 3.96E-21 1.12E-21 res: 1.12E-21 4.67E-21 2.29E-21 1.17E-21 1.17E-21 4.25E-21 2.13E-21 1.53E-19 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1540 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 8.67E-22 3.22E-22 1.24E-22 5.11E-22 1.26E-22 2.40E-21 4.56E-21 2.46E-21 res: 1.39E-21 4.03E-21 3.39E-21 2.43E-21 4.53E-21 1.02E-19 5.49E-17 4.81E-11 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1547 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 1.25E-21 1.32E-22 1.51E-22 7.46E-23 4.87E-22 2.67E-21 4.64E-21 3.00E-21 res: 1.22E-21 2.89E-21 4.19E-21 2.40E-21 3.23E-21 3.59E-21 8.95E-19 6.42E-08 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1554 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 6.06E-22 8.76E-23 1.89E-23 2.28E-22 2.50E-22 8.35E-22 4.87E-21 1.45E-21 res: 1.27E-21 4.27E-21 1.56E-21 1.98E-21 2.19E-20 1.93E-19 1.39E-10 1.05E-13 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1561 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 8.66E-22 1.63E-22 8.77E-23 1.62E-22 1.76E-22 1.31E-21 3.98E-21 2.15E-21 res: 1.47E-21 3.99E-21 1.67E-21 6.85E-21 2.11E-21 1.34E-19 1.13E-17 1.60E-10 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1568 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 13 -70.741237494667 1.563E-13 6.425E-08 8.419E-17 0.000E+00 0.000E+00 scprqt: = -3.4588066E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 1.05 -0.480E-01 -0.657E-02 0.126E-02 -0.961E-04 ITER STEP NUMBER 14 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 14 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 9.20E-22 8.49E-24 8.38E-24 2.39E-24 2.39E-24 2.40E-24 1.04E-22 1.04E-22 res: 1.04E-22 1.02E-21 9.70E-23 9.70E-23 9.70E-23 2.19E-22 5.15E-23 3.12E-23 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1575 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 3.37E-22 5.83E-24 5.83E-24 4.71E-24 4.68E-24 6.87E-22 4.34E-22 1.91E-22 res: 1.91E-22 6.76E-22 1.81E-22 1.81E-22 4.81E-22 5.49E-23 5.71E-23 2.42E-22 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1582 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 3.15E-22 8.21E-24 8.17E-24 4.27E-24 4.20E-24 5.27E-22 4.87E-22 1.79E-22 res: 1.79E-22 5.86E-22 1.78E-22 1.78E-22 4.71E-22 2.10E-21 6.50E-16 1.55E-15 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1589 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 1.75E-22 2.85E-24 2.86E-24 6.48E-24 1.23E-23 8.30E-22 4.43E-22 2.65E-22 res: 2.65E-22 2.15E-22 7.10E-22 2.70E-22 2.70E-22 5.39E-22 6.07E-23 1.96E-21 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1596 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 1.58E-22 3.97E-23 5.27E-24 6.16E-23 3.51E-24 7.80E-22 5.07E-22 3.37E-22 res: 2.69E-22 3.60E-22 4.16E-22 3.37E-22 2.58E-22 1.79E-21 1.64E-18 2.32E-11 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1603 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 2.61E-22 6.62E-24 3.85E-24 6.57E-24 6.41E-23 7.55E-22 5.19E-22 3.04E-22 res: 2.16E-22 4.51E-22 2.88E-22 2.11E-22 6.22E-22 4.94E-23 6.82E-21 3.02E-08 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1610 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 6.19E-23 1.01E-23 3.38E-24 5.60E-24 5.38E-24 3.82E-22 3.99E-22 5.59E-22 res: 4.24E-22 2.37E-22 3.34E-22 4.22E-22 8.53E-22 2.15E-20 5.43E-11 9.50E-14 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1617 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 1.89E-22 5.99E-24 7.86E-24 3.61E-24 2.67E-24 7.21E-22 2.00E-22 5.45E-22 res: 2.72E-22 2.01E-22 2.86E-22 5.07E-22 3.92E-23 9.59E-21 8.88E-19 2.31E-10 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1624 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 14 -70.741237494667 8.527E-14 3.023E-08 5.627E-18 0.000E+00 0.000E+00 scprqt: = -3.4588066E-01 hartree Pulay update with 7 previous iterations: mixing of old trial potential : alpha(m:m-4)= 0.864 0.160 -0.251E-01 0.161E-02 -0.134E-03 ITER STEP NUMBER 15 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 15 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 7.57E-23 1.25E-24 1.25E-24 5.69E-24 5.69E-24 5.69E-24 2.04E-23 2.04E-23 res: 2.04E-23 8.31E-23 1.51E-23 1.51E-23 1.51E-23 8.31E-24 9.69E-24 5.43E-24 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1631 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 6.72E-23 4.12E-24 4.12E-24 2.50E-24 2.50E-24 8.96E-23 5.04E-23 2.74E-23 res: 2.74E-23 6.21E-23 2.46E-23 2.46E-23 4.40E-23 4.98E-24 4.99E-24 2.48E-23 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1638 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 7.56E-23 4.87E-24 4.86E-24 1.03E-24 1.03E-24 8.39E-23 6.10E-23 3.12E-23 res: 3.12E-23 6.04E-23 2.10E-23 2.10E-23 4.75E-23 8.23E-23 1.66E-17 4.24E-17 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1645 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 4.13E-23 4.30E-24 4.30E-24 8.26E-25 3.41E-24 8.67E-23 5.51E-23 3.22E-23 res: 3.22E-23 3.22E-23 5.01E-23 3.12E-23 3.12E-23 2.41E-23 2.37E-24 3.02E-23 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1652 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 3.89E-23 9.81E-24 3.53E-24 1.59E-23 9.40E-25 8.61E-23 6.41E-23 4.05E-23 res: 3.56E-23 3.60E-23 4.54E-23 2.90E-23 2.91E-23 7.45E-23 2.29E-19 2.48E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1659 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 5.72E-23 4.32E-24 4.58E-24 1.68E-24 1.49E-23 9.13E-23 6.33E-23 3.45E-23 res: 3.14E-23 4.84E-23 3.23E-23 2.85E-23 5.00E-23 2.57E-24 1.51E-22 1.23E-08 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1666 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 2.52E-23 3.28E-24 1.04E-25 3.12E-24 2.64E-24 3.93E-23 5.87E-23 5.35E-23 res: 5.01E-23 2.80E-23 1.94E-23 4.97E-23 4.91E-23 3.89E-22 8.51E-12 2.31E-15 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1673 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 Non-SCF iterations; k pt # 8 k= -0.25000 0.50000 0.25000 band residuals: res: 4.41E-23 2.98E-24 2.93E-24 3.20E-24 1.25E-24 7.16E-23 4.12E-23 4.76E-23 res: 3.92E-23 4.20E-23 3.60E-23 3.07E-23 1.61E-23 1.78E-22 4.41E-20 1.20E-11 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1680 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 Total charge density [el/Bohr^3] , Maximum= 1.7445E+00 at reduced coord. 0.1000 0.9333 0.9333 , Minimum= 2.1511E-03 at reduced coord. 0.7667 0.7333 0.7333 ETOT 15 -70.741237494668 -8.100E-13 1.231E-08 1.281E-19 0.000E+00 0.000E+00 scprqt: = -3.4588066E-01 hartree At SCF step 15 vres2 = 1.28E-19 < tolvrs= 1.00E-18 =>converged. forstrnps : usepaw= 0 strhar : before mpi_comm, harstr= 0.185741106048200 0.185741106048200 0.185741106048197 4.750160768202116E-018 -1.081068150580664E-017 -2.989263974155151E-017 strhar : after mpi_comm, harstr= 0.185741106048200 0.185741106048200 0.185741106048197 4.750160768202116E-018 -1.081068150580664E-017 -2.989263974155151E-017 strhar : ehart,ucvol= 25.3010353681640 285.291531250000 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.36871861E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.36871861E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.36871861E-02 sigma(2 1)= 0.00000000E+00 ioarr: writing density data ioarr: file name is GaPo_DS21_DEN ioarr: data written to disk file GaPo_DS21_DEN ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file GaPo_DS21_WFK Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.36871861E-02 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.36871861E-02 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.36871861E-02 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -9.9111E+02 GPa] - sigma(1 1)= 9.91111067E+02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.91111067E+02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.91111067E+02 sigma(2 1)= 0.00000000E+00 gstate : exiting ================================================================================ == DATASET 22 ================================================================== dtsetcopy : copying area algalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area kberry the actual size ( 20) of the index ( 2) differs from its standard size ( 1) dtsetcopy : copying area nband the actual size ( 64) of the index ( 1) differs from its standard size ( 1) dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 2) differs from its standard size ( 0) dtsetcopy : copying area shiftk the actual size ( 8) of the index ( 2) differs from its standard size ( 1) mkfilename : getwfk/=0, take file _WFK from output of DATASET 21. mkfilename : getden/=0, take file _DEN from output of DATASET 21. getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. Unit cell volume ucvol= 2.8529153E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 128 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 8 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 hdr_check: WARNING - input nkpt= 64 not equal disk file nkpt= 8 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the number, position, or weight of k-points * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: transfer to ikpt_trial,isppol_trial= 4 1 wfsinp: transfer to ikpt_trial,isppol_trial= 5 1 wfsinp: transfer to ikpt_trial,isppol_trial= 13 1 wfsinp: transfer to ikpt_trial,isppol_trial= 17 1 wfsinp: transfer to ikpt_trial,isppol_trial= 22 1 wfsinp: transfer to ikpt_trial,isppol_trial= 49 1 wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: transfer to ikpt_trial,isppol_trial= 9 1 wfsinp: transfer to ikpt_trial,isppol_trial= 33 1 wfsinp: transfer to ikpt_trial,isppol_trial= 43 1 wfsinp: inside loop, init ikpt0,isppol0= 4 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 4 initwf : 16 bands have been initialized from disk wfsinp: transfer to ikpt_trial,isppol_trial= 16 1 wfsinp: transfer to ikpt_trial,isppol_trial= 18 1 wfsinp: transfer to ikpt_trial,isppol_trial= 21 1 wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: transfer to ikpt_trial,isppol_trial= 10 1 wfsinp: transfer to ikpt_trial,isppol_trial= 12 1 wfsinp: transfer to ikpt_trial,isppol_trial= 15 1 wfsinp: transfer to ikpt_trial,isppol_trial= 19 1 wfsinp: transfer to ikpt_trial,isppol_trial= 24 1 wfsinp: transfer to ikpt_trial,isppol_trial= 25 1 wfsinp: transfer to ikpt_trial,isppol_trial= 27 1 wfsinp: transfer to ikpt_trial,isppol_trial= 30 1 wfsinp: transfer to ikpt_trial,isppol_trial= 32 1 wfsinp: transfer to ikpt_trial,isppol_trial= 34 1 wfsinp: transfer to ikpt_trial,isppol_trial= 36 1 wfsinp: transfer to ikpt_trial,isppol_trial= 37 1 wfsinp: transfer to ikpt_trial,isppol_trial= 39 1 wfsinp: transfer to ikpt_trial,isppol_trial= 42 1 wfsinp: transfer to ikpt_trial,isppol_trial= 44 1 wfsinp: transfer to ikpt_trial,isppol_trial= 45 1 wfsinp: transfer to ikpt_trial,isppol_trial= 47 1 wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: transfer to ikpt_trial,isppol_trial= 14 1 wfsinp: transfer to ikpt_trial,isppol_trial= 20 1 wfsinp: transfer to ikpt_trial,isppol_trial= 23 1 wfsinp: transfer to ikpt_trial,isppol_trial= 26 1 wfsinp: transfer to ikpt_trial,isppol_trial= 29 1 wfsinp: transfer to ikpt_trial,isppol_trial= 38 1 wfsinp: transfer to ikpt_trial,isppol_trial= 48 1 wfsinp: transfer to ikpt_trial,isppol_trial= 50 1 wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: transfer to ikpt_trial,isppol_trial= 35 1 wfsinp: transfer to ikpt_trial,isppol_trial= 41 1 wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: transfer to ikpt_trial,isppol_trial= 31 1 wfsinp: transfer to ikpt_trial,isppol_trial= 40 1 wfsinp: transfer to ikpt_trial,isppol_trial= 46 1 - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 622 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 597 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 5 1227 - newkpt: read input wf with ikpt,npw= 4 1243, make ikpt,npw= 6 1243 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 7 1217 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 8 1211 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 9 597 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 10 1217 - newkpt: read input wf with ikpt,npw= 7 617, make ikpt,npw= 11 617 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 12 1217 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 13 1227 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 14 1211 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 4 1243, make ikpt,npw= 16 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 17 1227 - newkpt: read input wf with ikpt,npw= 4 1243, make ikpt,npw= 18 1243 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 19 1217 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 20 1211 - newkpt: read input wf with ikpt,npw= 4 1243, make ikpt,npw= 21 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 22 1227 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 23 1211 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 24 1217 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 25 1217 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 26 1211 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 27 1217 - newkpt: read input wf with ikpt,npw= 8 1216, make ikpt,npw= 28 1216 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 29 1211 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 30 1217 - newkpt: read input wf with ikpt,npw= 8 1216, make ikpt,npw= 31 1216 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 32 1217 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 33 597 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 34 1217 - newkpt: read input wf with ikpt,npw= 7 617, make ikpt,npw= 35 617 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 36 1217 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 37 1217 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 38 1211 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 39 1217 - newkpt: read input wf with ikpt,npw= 8 1216, make ikpt,npw= 40 1216 - newkpt: read input wf with ikpt,npw= 7 617, make ikpt,npw= 41 617 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 42 1217 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 43 597 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 44 1217 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 45 1217 - newkpt: read input wf with ikpt,npw= 8 1216, make ikpt,npw= 46 1216 - newkpt: read input wf with ikpt,npw= 5 1217, make ikpt,npw= 47 1217 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 48 1211 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 49 1227 - newkpt: read input wf with ikpt,npw= 6 1211, make ikpt,npw= 50 1211 - newkpt : prtvol=0 or 1, do not print more k-points. symatm: atom number 1 is reached starting at atom 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symatm: atom number 2 is reached starting at atom 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 ioarr: reading density data ioarr: file name is GaPo_DS21_DEN ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a density | input file contains a density . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 128 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 8 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: Density/Potential file is OK for restart of calculation ================================================================================ ioarr: data read from disk file GaPo_DS21_DEN ================================================================================ getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 ewald : nr and ng are 3 and 11 vtorho : nnsclo_now= 40, note that nnsclo,dbl_nnsclo,istep= 0 0 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 5.82E-24 5.49E-24 5.48E-24 6.72E-24 6.71E-24 6.71E-24 7.42E-24 7.42E-24 res: 7.42E-24 1.28E-23 5.42E-24 5.41E-24 5.42E-24 7.84E-24 1.70E-23 1.16E-23 ene: -3.81E-01 -3.81E-01 -3.81E-01 -3.78E-01 -3.78E-01 -3.78E-01 7.52E-02 7.52E-02 ene: 7.52E-02 1.08E-01 2.08E-01 2.08E-01 2.08E-01 3.77E-01 4.43E-01 4.43E-01 eigenvalues (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations -3.8140E-01 -3.8079E-01 -3.8079E-01 -3.7780E-01 -3.7780E-01 -3.7780E-01 7.5231E-02 7.5231E-02 7.5231E-02 1.0786E-01 2.0758E-01 2.0758E-01 2.0758E-01 3.7705E-01 4.4293E-01 4.4293E-01 mean kinetic energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations 1.3493E-01 6.0294E+00 6.0294E+00 5.8850E+00 5.8850E+00 5.8850E+00 9.7424E-01 9.7424E-01 9.7424E-01 6.3211E-01 6.6615E-01 6.6615E-01 6.6615E-01 5.2864E-01 1.2097E+00 1.2097E+00 mean non-local energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations 2.2841E-01 -6.7324E+00 -6.7324E+00 -6.5583E+00 -6.5583E+00 -6.5583E+00 -7.5498E-02 -7.5498E-02 -7.5498E-02 4.0549E-01 7.6304E-03 7.6304E-03 7.6304E-03 3.9727E-02 -3.0742E-01 -3.0742E-01 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 2.11E-23 6.32E-24 6.34E-24 5.85E-24 5.85E-24 2.01E-23 8.64E-24 6.72E-24 res: 6.72E-24 9.50E-24 5.94E-24 5.94E-24 7.35E-24 4.72E-24 4.68E-24 8.12E-24 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 eigenvalues (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 mean kinetic energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations 4.1224E+00 5.9066E+00 5.9066E+00 5.9426E+00 5.9426E+00 1.9123E+00 6.1360E-01 8.4489E-01 8.4489E-01 6.3310E-01 7.7529E-01 7.7529E-01 8.6288E-01 1.0553E+00 1.0553E+00 6.2947E-01 mean non-local energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations -4.4515E+00 -6.5739E+00 -6.5739E+00 -6.6062E+00 -6.6062E+00 -1.8239E+00 -5.8186E-03 -3.1666E-02 -3.1666E-02 1.7350E-01 -2.9144E-02 -2.9144E-02 1.7232E-01 -2.6328E-01 -2.6328E-01 -1.2767E-02 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 2.28E-23 6.58E-24 6.57E-24 5.73E-24 5.72E-24 2.29E-23 6.73E-24 6.37E-24 res: 6.37E-24 9.74E-24 5.75E-24 5.75E-24 4.62E-24 3.31E-23 7.88E-18 1.93E-17 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 2.46E-24 4.10E-24 4.08E-24 5.06E-24 5.06E-24 4.40E-24 3.43E-24 3.68E-24 res: 3.68E-24 5.26E-24 3.90E-24 3.90E-24 2.61E-24 3.06E-23 2.06E-19 5.37E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 2.46E-24 4.10E-24 4.09E-24 5.05E-24 5.06E-24 4.41E-24 3.43E-24 3.68E-24 res: 3.68E-24 5.26E-24 3.90E-24 3.90E-24 2.61E-24 3.06E-23 1.03E-19 2.64E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 2.46E-24 4.10E-24 4.09E-24 5.05E-24 5.05E-24 4.40E-24 3.43E-24 3.68E-24 res: 3.68E-24 5.26E-24 3.90E-24 3.90E-24 2.61E-24 3.06E-23 2.55E-21 6.73E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 2.46E-24 4.10E-24 4.09E-24 5.05E-24 5.06E-24 4.40E-24 3.43E-24 3.68E-24 res: 3.68E-24 5.26E-24 3.90E-24 3.90E-24 2.61E-24 3.06E-23 1.29E-21 3.34E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 2.46E-24 4.10E-24 4.09E-24 5.06E-24 5.06E-24 4.40E-24 3.43E-24 3.68E-24 res: 3.68E-24 5.26E-24 3.90E-24 3.90E-24 2.61E-24 3.06E-23 3.15E-23 8.47E-23 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 eigenvalues (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 mean kinetic energy (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations 3.7816E+00 5.8499E+00 5.8499E+00 5.8981E+00 5.8981E+00 2.3848E+00 2.8985E-01 7.7096E-01 7.7096E-01 6.4360E-01 8.1540E-01 8.1540E-01 7.4774E-01 8.7158E-01 1.1253E+00 1.1253E+00 mean non-local energy (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations -3.9983E+00 -6.4894E+00 -6.4894E+00 -6.5255E+00 -6.5255E+00 -2.2335E+00 8.5284E-02 5.2080E-03 5.2080E-03 1.0848E-01 -1.2364E-01 -1.2364E-01 2.7834E-02 1.7548E-01 -6.8348E-02 -6.8348E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.00000 0.00000 band residuals: res: 2.11E-23 6.32E-24 6.33E-24 5.85E-24 5.85E-24 2.01E-23 8.64E-24 6.72E-24 res: 6.72E-24 9.50E-24 5.94E-24 5.94E-24 7.35E-24 4.72E-24 4.68E-24 8.12E-24 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 eigenvalues (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 mean kinetic energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations 4.1224E+00 5.9066E+00 5.9066E+00 5.9426E+00 5.9426E+00 1.9123E+00 6.1360E-01 8.4489E-01 8.4489E-01 6.3310E-01 7.7529E-01 7.7529E-01 8.6288E-01 1.0553E+00 1.0553E+00 6.2947E-01 mean non-local energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations -4.4515E+00 -6.5739E+00 -6.5739E+00 -6.6062E+00 -6.6062E+00 -1.8239E+00 -5.8186E-03 -3.1666E-02 -3.1666E-02 1.7350E-01 -2.9144E-02 -2.9144E-02 1.7232E-01 -2.6328E-01 -2.6328E-01 -1.2767E-02 Non-SCF iterations; k pt # 5 k= 0.00000 0.25000 0.00000 band residuals: res: 4.95E-21 6.00E-21 2.11E-21 6.41E-21 6.34E-21 2.69E-21 2.98E-22 2.84E-22 res: 3.24E-22 8.75E-23 1.10E-22 1.27E-22 1.15E-22 4.65E-22 2.28E-22 9.68E-23 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 res: 2.45E-24 1.09E-23 3.93E-24 1.22E-23 6.18E-24 1.66E-25 1.00E-25 3.25E-26 res: 4.49E-26 7.31E-25 7.16E-26 4.49E-26 1.80E-25 1.72E-23 2.23E-24 2.45E-23 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 4.1224E+00 5.9066E+00 5.9066E+00 5.9426E+00 5.9426E+00 1.9123E+00 6.1360E-01 8.4489E-01 8.4489E-01 6.3310E-01 7.7529E-01 7.7529E-01 8.6288E-01 1.0553E+00 1.0553E+00 6.2947E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.4515E+00 -6.5739E+00 -6.5739E+00 -6.6062E+00 -6.6062E+00 -1.8239E+00 -5.8186E-03 -3.1666E-02 -3.1666E-02 1.7350E-01 -2.9144E-02 -2.9144E-02 1.7232E-01 -2.6328E-01 -2.6328E-01 -1.2767E-02 Non-SCF iterations; k pt # 6 k= 0.25000 0.25000 0.00000 band residuals: res: 1.55E-23 6.29E-24 6.28E-24 5.31E-24 6.18E-24 1.44E-23 1.01E-23 5.90E-24 res: 5.90E-24 6.84E-24 7.54E-24 6.48E-24 6.48E-24 5.97E-24 5.08E-24 1.50E-23 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 eigenvalues (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 mean kinetic energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations 5.0722E+00 5.9318E+00 5.9318E+00 6.0305E+00 5.9273E+00 1.0371E+00 6.8362E-01 6.8666E-01 6.8666E-01 6.3368E-01 7.2127E-01 9.2476E-01 9.2476E-01 9.2194E-01 1.1875E+00 7.8785E-01 mean non-local energy (hartree) for 16 bands after 1 non-SCF iterations with 4 CG line minimizations -5.5907E+00 -6.6095E+00 -6.6095E+00 -6.7272E+00 -6.6048E+00 -7.6355E-01 -1.0388E-02 1.4444E-02 1.4444E-02 -5.6433E-02 1.2932E-01 1.8425E-02 1.8425E-02 -4.9199E-02 -2.1336E-01 2.5110E-02 Non-SCF iterations; k pt # 7 k= 0.50000 0.25000 0.00000 band residuals: res: 1.47E-23 7.77E-24 6.13E-24 9.30E-24 5.62E-24 1.75E-23 8.50E-24 5.68E-24 res: 5.74E-24 7.31E-24 7.34E-24 6.24E-24 6.24E-24 1.33E-23 7.77E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.26E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 1.01E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.26E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.26E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.91E-24 4.09E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.09E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.91E-24 4.09E-24 3.98E-24 5.27E-24 3.02E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.26E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.47E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 8 k= -0.25000 0.25000 0.00000 band residuals: res: 1.89E-23 6.50E-24 6.42E-24 5.68E-24 9.14E-24 1.97E-23 9.11E-24 5.46E-24 res: 6.42E-24 8.55E-24 6.54E-24 6.12E-24 6.59E-24 4.91E-24 7.97E-23 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.38E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 3.16E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 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5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.89E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 8.04E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 3.64E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.55E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 7.00E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.23E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.06E-24 4.10E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.08E-24 3.88E-24 4.07E-24 4.09E-24 4.37E-24 3.16E-24 4.22E-24 3.32E-24 res: 3.87E-24 5.26E-24 4.35E-24 4.47E-24 3.42E-24 3.07E-24 7.77E-23 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 9 k= 0.00000 0.50000 0.00000 band residuals: res: 4.54E-21 7.50E-22 9.72E-21 8.65E-21 1.51E-21 3.09E-21 3.75E-23 2.25E-22 res: 1.99E-22 1.64E-22 2.51E-22 1.11E-22 1.50E-22 7.04E-23 7.90E-18 1.92E-17 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 9.85E-25 1.79E-23 1.01E-23 1.70E-23 2.48E-24 2.59E-25 1.07E-23 3.26E-26 res: 3.96E-26 8.99E-26 1.06E-25 5.69E-26 3.86E-25 4.37E-23 6.54E-20 6.80E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 9.85E-25 1.79E-23 1.01E-23 1.70E-23 2.48E-24 2.59E-25 1.07E-23 3.26E-26 res: 3.96E-26 8.99E-26 1.06E-25 5.68E-26 3.86E-25 4.37E-23 3.06E-20 3.36E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 9.85E-25 1.79E-23 1.01E-23 1.70E-23 2.48E-24 2.60E-25 1.07E-23 3.26E-26 res: 3.95E-26 8.99E-26 1.06E-25 5.68E-26 3.86E-25 4.37E-23 8.38E-22 8.49E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 9.85E-25 1.79E-23 1.01E-23 1.70E-23 2.48E-24 2.59E-25 1.07E-23 3.26E-26 res: 3.96E-26 8.99E-26 1.06E-25 5.68E-26 3.86E-25 4.37E-23 3.96E-22 4.25E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 9.84E-25 1.79E-23 1.01E-23 1.70E-23 2.48E-24 2.59E-25 1.07E-23 3.26E-26 res: 3.96E-26 8.99E-26 1.06E-25 5.68E-26 3.86E-25 4.37E-23 4.72E-23 1.06E-22 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 9.85E-25 1.79E-23 1.01E-23 1.70E-23 2.48E-24 2.59E-25 1.07E-23 3.26E-26 res: 3.95E-26 8.99E-26 1.06E-25 5.69E-26 3.86E-25 4.37E-23 4.72E-23 4.05E-23 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 eigenvalues (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 mean kinetic energy (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations 3.7816E+00 5.8499E+00 5.8499E+00 5.8981E+00 5.8981E+00 2.3848E+00 2.8985E-01 7.7096E-01 7.7096E-01 6.4360E-01 8.1540E-01 8.1540E-01 7.4774E-01 8.7158E-01 1.1253E+00 1.1253E+00 mean non-local energy (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations -3.9983E+00 -6.4894E+00 -6.4894E+00 -6.5255E+00 -6.5255E+00 -2.2335E+00 8.5284E-02 5.2080E-03 5.2080E-03 1.0848E-01 -1.2364E-01 -1.2364E-01 2.7834E-02 1.7548E-01 -6.8348E-02 -6.8348E-02 Non-SCF iterations; k pt # 10 k= 0.25000 0.50000 0.00000 band residuals: res: 6.78E-21 4.81E-21 5.40E-21 6.49E-21 4.92E-21 1.83E-21 1.49E-22 1.02E-22 res: 1.64E-22 1.53E-22 1.22E-22 1.90E-22 1.92E-22 2.15E-22 7.56E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 9.79E-22 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.30E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.01E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.30E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.58E-25 1.96E-25 7.05E-24 3.30E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 11 k= 0.50000 0.50000 0.00000 band residuals: res: 1.16E-23 6.15E-24 5.24E-24 6.03E-24 6.07E-24 1.05E-23 8.07E-24 5.13E-24 res: 5.09E-24 7.83E-24 5.00E-24 8.23E-24 9.09E-24 3.28E-23 3.31E-12 2.13E-15 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.11E-24 5.25E-24 4.31E-24 4.93E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 5.25E-13 5.21E-17 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.25E-24 4.30E-24 4.94E-24 3.69E-24 3.70E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 2.04E-13 4.78E-17 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.11E-24 5.25E-24 4.30E-24 4.93E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 3.26E-14 1.17E-18 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.11E-24 5.25E-24 4.31E-24 4.93E-24 3.69E-24 3.70E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 1.27E-14 1.08E-18 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.11E-24 5.24E-24 4.30E-24 4.93E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 2.03E-15 2.64E-20 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.48E-24 4.11E-24 5.24E-24 4.29E-24 4.94E-24 3.70E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 7.93E-16 2.44E-20 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.11E-24 5.25E-24 4.29E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 1.26E-16 6.20E-22 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.24E-24 4.30E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 4.97E-17 6.87E-22 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.11E-24 5.25E-24 4.30E-24 4.93E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 7.92E-18 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.25E-24 4.30E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 3.12E-18 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.11E-24 5.25E-24 4.30E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 4.97E-19 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.48E-24 4.10E-24 5.25E-24 4.30E-24 4.93E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 1.96E-19 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.25E-24 4.30E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 3.13E-20 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.24E-24 4.30E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 1.24E-20 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.48E-24 4.11E-24 5.24E-24 4.31E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 1.97E-21 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.25E-24 4.31E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.00E-24 6.88E-24 3.05E-23 7.83E-22 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.25E-24 4.30E-24 4.93E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 1.24E-22 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 3.47E-24 4.10E-24 5.25E-24 4.30E-24 4.94E-24 3.69E-24 3.69E-24 2.36E-24 res: 2.42E-24 4.74E-24 3.10E-24 6.01E-24 6.88E-24 3.05E-23 6.25E-23 5.11E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 eigenvalues (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 mean kinetic energy (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations 5.5477E+00 5.9561E+00 6.0128E+00 5.9167E+00 5.9167E+00 8.5368E-01 3.5139E-01 5.4718E-01 5.4718E-01 6.8209E-01 5.9097E-01 1.0581E+00 1.0581E+00 1.0318E+00 1.1360E+00 1.3364E+00 mean non-local energy (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations -6.1795E+00 -6.6572E+00 -6.6914E+00 -6.5614E+00 -6.5614E+00 -2.3787E-01 -1.3005E-02 8.3596E-02 8.3596E-02 -1.2343E-01 -9.2702E-02 1.4215E-01 1.4215E-01 2.4465E-01 -3.0630E-03 -1.9271E-01 Non-SCF iterations; k pt # 12 k= -0.25000 0.50000 0.00000 band residuals: res: 6.78E-21 4.81E-21 5.40E-21 6.49E-21 4.92E-21 1.83E-21 1.49E-22 1.02E-22 res: 1.64E-22 1.53E-22 1.22E-22 1.90E-22 1.92E-22 2.15E-22 7.56E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 9.79E-22 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.30E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.04E-24 3.30E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.30E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.80E-24 1.04E-23 1.30E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.04E-24 3.30E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.04E-24 3.30E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.04E-24 3.30E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.07E-24 4.47E-24 6.79E-24 1.04E-23 1.31E-23 1.59E-25 4.27E-26 3.02E-26 res: 2.07E-25 9.61E-26 1.03E-25 1.57E-25 1.96E-25 7.05E-24 3.30E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 13 k= 0.00000 -0.25000 0.00000 band residuals: res: 4.95E-21 6.00E-21 2.11E-21 6.41E-21 6.34E-21 2.69E-21 2.98E-22 2.84E-22 res: 3.24E-22 8.75E-23 1.10E-22 1.27E-22 1.15E-22 4.65E-22 2.28E-22 9.68E-23 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 res: 2.45E-24 1.09E-23 3.92E-24 1.22E-23 6.18E-24 1.66E-25 1.01E-25 3.25E-26 res: 4.49E-26 7.31E-25 7.17E-26 4.49E-26 1.80E-25 1.72E-23 2.23E-24 2.45E-23 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 4.1224E+00 5.9066E+00 5.9066E+00 5.9426E+00 5.9426E+00 1.9123E+00 6.1360E-01 8.4489E-01 8.4489E-01 6.3310E-01 7.7529E-01 7.7529E-01 8.6288E-01 1.0553E+00 1.0553E+00 6.2947E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.4515E+00 -6.5739E+00 -6.5739E+00 -6.6062E+00 -6.6062E+00 -1.8239E+00 -5.8186E-03 -3.1666E-02 -3.1666E-02 1.7350E-01 -2.9144E-02 -2.9144E-02 1.7232E-01 -2.6328E-01 -2.6328E-01 -1.2767E-02 Non-SCF iterations; k pt # 14 k= 0.25000 -0.25000 0.00000 band residuals: res: 7.13E-21 6.27E-21 9.46E-21 8.29E-21 4.69E-21 2.32E-21 2.68E-22 1.24E-22 res: 2.68E-22 1.12E-22 9.03E-23 1.61E-22 2.78E-22 4.72E-22 1.42E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.84E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 3.16E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.45E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 6.06E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.84E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 2.78E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.16E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 5.31E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 2.23E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.02E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 4.28E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.95E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 8.23E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 3.74E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.58E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 7.18E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 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9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 2.65E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.82E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.13E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 5.10E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.79E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 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2.80E-25 6.46E-25 2.78E-24 1.89E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 8.04E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 3.64E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.55E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 7.00E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.61E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.62E-24 5.80E-24 9.66E-24 4.84E-24 3.56E-24 1.54E-25 8.83E-26 2.16E-26 res: 2.77E-25 1.11E-25 1.49E-23 5.65E-26 2.80E-25 6.46E-25 2.78E-24 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 15 k= 0.50000 -0.25000 0.00000 band residuals: res: 1.47E-23 7.77E-24 6.13E-24 9.30E-24 5.63E-24 1.75E-23 8.50E-24 5.69E-24 res: 5.74E-24 7.31E-24 7.34E-24 6.25E-24 6.24E-24 1.33E-23 7.77E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.09E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 1.01E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.02E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.09E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.26E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.98E-24 5.26E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.09E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.09E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.91E-24 4.08E-24 3.98E-24 5.28E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.34E-24 3.92E-24 4.08E-24 3.97E-24 5.27E-24 3.01E-24 3.99E-24 3.29E-24 res: 3.36E-24 4.48E-24 4.52E-24 4.00E-24 4.32E-24 1.05E-23 3.60E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 16 k= -0.25000 -0.25000 0.00000 band residuals: res: 1.66E-20 1.11E-20 1.25E-20 8.46E-21 1.42E-20 2.85E-21 6.87E-22 3.75E-22 res: 4.30E-22 3.86E-22 2.46E-22 2.68E-22 3.04E-22 5.96E-22 3.38E-22 7.63E-23 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 res: 1.60E-23 2.13E-23 2.46E-23 1.08E-23 8.28E-24 5.74E-25 2.16E-25 5.04E-26 res: 5.37E-26 1.18E-25 1.49E-25 2.91E-25 3.11E-25 9.29E-25 1.30E-24 2.11E-23 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0722E+00 5.9318E+00 5.9318E+00 6.0305E+00 5.9273E+00 1.0371E+00 6.8362E-01 6.8666E-01 6.8666E-01 6.3368E-01 7.2127E-01 9.2476E-01 9.2476E-01 9.2194E-01 1.1875E+00 7.8785E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -5.5907E+00 -6.6095E+00 -6.6095E+00 -6.7272E+00 -6.6048E+00 -7.6355E-01 -1.0388E-02 1.4444E-02 1.4444E-02 -5.6433E-02 1.2932E-01 1.8425E-02 1.8425E-02 -4.9199E-02 -2.1336E-01 2.5110E-02 Non-SCF iterations; k pt # 17 k= 0.00000 0.00000 0.25000 band residuals: res: 5.81E-21 4.74E-21 1.23E-20 9.63E-21 9.17E-21 4.44E-21 5.54E-22 6.58E-22 res: 6.16E-22 1.18E-22 2.98E-22 3.04E-22 2.19E-22 7.88E-22 8.91E-22 1.22E-22 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 res: 7.12E-24 1.35E-23 1.49E-23 1.53E-23 1.45E-23 6.14E-24 2.50E-25 4.43E-25 res: 4.30E-25 1.87E-25 6.69E-26 6.27E-26 5.10E-25 8.72E-24 2.25E-23 8.29E-25 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 4.1224E+00 5.9066E+00 5.9066E+00 5.9426E+00 5.9426E+00 1.9123E+00 6.1360E-01 8.4489E-01 8.4489E-01 6.3310E-01 7.7529E-01 7.7529E-01 8.6288E-01 1.0553E+00 1.0553E+00 6.2947E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.4515E+00 -6.5739E+00 -6.5739E+00 -6.6062E+00 -6.6062E+00 -1.8239E+00 -5.8186E-03 -3.1666E-02 -3.1666E-02 1.7350E-01 -2.9144E-02 -2.9144E-02 1.7232E-01 -2.6328E-01 -2.6328E-01 -1.2767E-02 Non-SCF iterations; k pt # 18 k= 0.25000 0.00000 0.25000 band residuals: res: 1.14E-20 1.23E-20 1.62E-20 1.71E-20 1.29E-20 2.16E-21 5.48E-22 3.46E-22 res: 5.60E-22 3.09E-22 2.28E-22 2.39E-22 4.07E-22 5.27E-22 7.21E-22 1.50E-22 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 res: 1.26E-23 2.89E-23 1.44E-23 2.74E-23 1.64E-23 4.30E-25 2.12E-25 2.21E-25 res: 2.43E-25 1.20E-25 2.39E-25 2.61E-25 2.50E-25 1.05E-24 1.20E-23 1.82E-23 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0722E+00 5.9318E+00 5.9318E+00 6.0305E+00 5.9273E+00 1.0371E+00 6.8362E-01 6.8666E-01 6.8666E-01 6.3368E-01 7.2127E-01 9.2476E-01 9.2476E-01 9.2194E-01 1.1875E+00 7.8785E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -5.5907E+00 -6.6095E+00 -6.6095E+00 -6.7272E+00 -6.6048E+00 -7.6355E-01 -1.0388E-02 1.4444E-02 1.4444E-02 -5.6433E-02 1.2932E-01 1.8425E-02 1.8425E-02 -4.9199E-02 -2.1336E-01 2.5110E-02 Non-SCF iterations; k pt # 19 k= 0.50000 0.00000 0.25000 band residuals: res: 4.70E-21 8.28E-21 5.70E-21 7.17E-21 7.54E-21 1.62E-21 1.42E-22 2.21E-22 res: 1.16E-22 2.27E-22 1.47E-22 3.21E-22 1.36E-22 2.84E-22 7.86E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.03E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 1.03E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.03E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.03E-24 1.74E-23 1.68E-25 5.21E-26 5.62E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.03E-24 1.74E-23 1.68E-25 5.20E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.03E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.62E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.03E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.20E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.03E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.63E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 6.00E-24 1.43E-23 4.68E-24 6.04E-24 1.74E-23 1.68E-25 5.21E-26 5.62E-26 res: 1.33E-26 6.83E-26 1.25E-25 1.87E-25 2.82E-25 4.42E-24 3.52E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 20 k= -0.25000 0.00000 0.25000 band residuals: res: 7.64E-21 8.50E-21 7.02E-21 8.14E-21 6.03E-21 2.53E-21 3.33E-22 1.34E-22 res: 2.30E-22 1.53E-22 1.42E-22 1.22E-22 3.05E-22 4.38E-22 1.68E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.21E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.46E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.93E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.93E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.93E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.21E-26 3.94E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 3.16E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.21E-26 3.94E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 1.45E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.94E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 6.06E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 2.78E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.93E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 1.16E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 5.31E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 2.23E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.94E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 1.02E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 4.28E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.93E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 1.95E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.93E-24 2.59E-24 9.22E-26 3.94E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 8.23E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 3.74E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 1.58E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.93E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 7.18E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.93E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 3.04E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.93E-24 2.59E-24 9.21E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.82E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 1.38E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 5.85E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.21E-26 3.94E-26 res: 3.57E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 2.65E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.53E-24 1.39E-23 7.93E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 1.13E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.21E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 5.10E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.94E-26 res: 3.57E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 2.17E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.21E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 9.81E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.93E-24 2.59E-24 9.21E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.82E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 4.17E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.93E-24 2.59E-24 9.22E-26 3.94E-26 res: 3.57E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 1.89E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.93E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 8.04E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.56E-26 8.45E-26 9.82E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 3.64E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 1.55E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.82E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 7.00E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.82E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.92E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 2.51E-24 8.86E-24 6.54E-24 1.39E-23 7.93E-24 2.59E-24 9.22E-26 3.95E-26 res: 3.57E-26 8.45E-26 9.81E-26 1.11E-25 2.09E-25 1.53E-24 2.78E-24 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 21 k= 0.00000 0.25000 0.25000 band residuals: res: 1.43E-20 7.26E-21 6.69E-21 4.49E-21 1.33E-20 3.22E-21 8.27E-22 1.65E-22 res: 5.39E-22 4.68E-22 3.41E-22 1.38E-22 3.32E-22 7.62E-22 4.01E-22 6.27E-23 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 res: 1.49E-23 2.15E-23 1.59E-23 9.53E-24 1.88E-23 6.30E-25 2.57E-25 3.27E-25 res: 2.57E-26 1.12E-25 1.98E-25 3.55E-25 1.67E-25 1.03E-24 7.04E-24 1.62E-23 ene: -3.91E-01 -3.76E-01 -3.76E-01 -3.75E-01 -3.70E-01 -3.40E-01 -6.90E-02 1.24E-02 ene: 1.24E-02 1.49E-01 2.01E-01 3.11E-01 3.11E-01 3.57E-01 4.73E-01 5.15E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9077E-01 -3.7557E-01 -3.7557E-01 -3.7495E-01 -3.7041E-01 -3.4025E-01 -6.8971E-02 1.2402E-02 1.2402E-02 1.4891E-01 2.0051E-01 3.1084E-01 3.1084E-01 3.5654E-01 4.7319E-01 5.1477E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 5.0722E+00 5.9318E+00 5.9318E+00 6.0305E+00 5.9273E+00 1.0371E+00 6.8362E-01 6.8666E-01 6.8666E-01 6.3368E-01 7.2127E-01 9.2476E-01 9.2476E-01 9.2194E-01 1.1875E+00 7.8785E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -5.5907E+00 -6.6095E+00 -6.6095E+00 -6.7272E+00 -6.6048E+00 -7.6355E-01 -1.0388E-02 1.4444E-02 1.4444E-02 -5.6433E-02 1.2932E-01 1.8425E-02 1.8425E-02 -4.9199E-02 -2.1336E-01 2.5110E-02 Non-SCF iterations; k pt # 22 k= 0.25000 0.25000 0.25000 band residuals: res: 6.84E-21 9.88E-21 1.76E-20 1.62E-20 1.35E-20 3.57E-21 3.84E-22 6.86E-22 res: 7.08E-22 1.04E-22 2.93E-22 2.80E-22 1.64E-22 8.59E-22 9.88E-22 9.16E-23 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 res: 3.26E-24 2.09E-23 9.54E-24 2.79E-23 1.65E-23 4.26E-24 1.67E-25 4.41E-25 res: 2.11E-25 1.66E-25 7.44E-26 9.93E-26 3.25E-25 1.74E-23 1.83E-23 3.94E-24 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 4.1224E+00 5.9066E+00 5.9066E+00 5.9426E+00 5.9426E+00 1.9123E+00 6.1360E-01 8.4489E-01 8.4489E-01 6.3310E-01 7.7529E-01 7.7529E-01 8.6288E-01 1.0553E+00 1.0553E+00 6.2947E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.4515E+00 -6.5739E+00 -6.5739E+00 -6.6062E+00 -6.6062E+00 -1.8239E+00 -5.8186E-03 -3.1666E-02 -3.1666E-02 1.7350E-01 -2.9144E-02 -2.9144E-02 1.7232E-01 -2.6328E-01 -2.6328E-01 -1.2767E-02 Non-SCF iterations; k pt # 23 k= 0.50000 0.25000 0.25000 band residuals: res: 6.56E-21 1.21E-20 4.29E-21 4.45E-21 7.02E-21 2.44E-21 2.36E-22 2.42E-22 res: 2.22E-22 1.98E-22 1.23E-22 1.15E-22 3.23E-22 4.63E-22 2.01E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.89E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.32E-25 2.95E-25 7.09E-24 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.32E-25 2.95E-25 7.09E-24 3.16E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.45E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 6.06E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 2.78E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.16E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 5.31E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 2.23E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.94E-25 7.09E-24 1.02E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 4.28E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.95E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 8.23E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 3.74E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.58E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 7.18E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.94E-25 7.09E-24 3.04E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.38E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 5.85E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 2.65E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.13E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 5.10E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.32E-25 2.95E-25 7.09E-24 2.17E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 9.81E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.94E-25 7.09E-24 4.17E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.29E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.89E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 8.04E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 3.64E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.55E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 7.00E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.32E-25 2.95E-25 7.09E-24 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.33E-25 2.95E-25 7.09E-24 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 3.09E-24 1.18E-23 2.65E-24 4.94E-24 1.24E-23 1.49E-25 1.08E-25 4.30E-26 res: 6.90E-26 1.44E-25 2.78E-25 4.92E-26 4.32E-25 2.95E-25 7.09E-24 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 24 k= -0.25000 0.25000 0.25000 band residuals: res: 5.82E-21 5.65E-21 9.26E-21 5.45E-21 8.93E-21 1.83E-21 2.14E-22 1.64E-22 res: 1.65E-22 2.26E-22 1.79E-22 2.88E-22 2.13E-22 1.91E-22 7.52E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 1.00E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.06E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.06E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.06E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.06E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.06E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.06E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.05E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 4.65E-24 8.67E-24 1.37E-23 1.08E-23 1.04E-23 1.31E-25 7.02E-26 6.06E-26 res: 1.99E-25 1.25E-25 1.50E-25 2.07E-25 3.20E-25 5.03E-24 3.22E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9157E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 25 k= 0.00000 0.50000 0.25000 band residuals: res: 1.05E-20 1.09E-20 5.62E-21 7.25E-21 5.15E-21 4.71E-21 4.26E-22 3.84E-22 res: 1.36E-22 5.43E-22 3.55E-22 6.62E-22 1.90E-22 5.50E-22 7.54E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.20E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 1.00E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.20E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.20E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.20E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.20E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.20E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.24E-23 1.46E-23 9.19E-24 1.65E-23 1.74E-23 4.33E-25 1.18E-25 9.94E-26 res: 2.22E-26 1.53E-25 2.03E-25 3.47E-25 2.60E-25 4.66E-23 3.25E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 26 k= 0.25000 0.50000 0.25000 band residuals: res: 1.34E-20 1.07E-20 1.77E-20 1.65E-20 1.46E-20 5.01E-21 5.67E-22 1.72E-22 res: 5.30E-22 2.15E-22 2.13E-22 3.09E-22 4.98E-22 9.54E-22 3.78E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.22E-26 res: 5.74E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.74E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.74E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 3.16E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.45E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.74E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 6.06E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.74E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 2.78E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.16E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 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ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.21E-26 res: 5.74E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.13E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 5.10E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 2.17E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 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2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.49E-25 5.22E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 8.04E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 3.64E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.55E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 7.00E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.18E-24 1.14E-23 2.16E-23 2.06E-23 1.15E-23 4.52E-24 1.50E-25 5.21E-26 res: 5.73E-26 1.73E-25 1.16E-25 2.02E-25 2.71E-25 2.52E-24 2.62E-24 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 27 k= 0.50000 0.50000 0.25000 band residuals: res: 8.22E-21 8.19E-21 2.01E-21 3.94E-21 1.95E-21 2.03E-21 1.90E-22 1.81E-22 res: 9.91E-23 2.76E-22 1.88E-22 2.97E-22 9.07E-23 2.04E-22 7.90E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.16E-25 1.20E-25 1.45E-23 4.16E-25 1.01E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.53E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.05E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.05E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 5.84E-24 6.20E-24 4.59E-24 5.44E-24 3.12E-24 2.17E-25 5.52E-26 4.06E-26 res: 7.67E-26 5.67E-26 1.17E-25 1.20E-25 1.45E-23 4.16E-25 3.64E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 28 k= -0.25000 0.50000 0.25000 band residuals: res: 1.59E-23 6.16E-24 6.02E-24 6.01E-24 5.69E-24 1.58E-23 7.88E-24 5.51E-24 res: 4.44E-24 9.30E-24 5.24E-24 6.43E-24 5.50E-24 5.90E-23 3.85E-21 1.74E-11 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 1.87E-22 9.06E-13 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 1.31E-12 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.37E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 6.83E-14 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 9.88E-14 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.74E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 5.16E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 7.46E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.37E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 3.89E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.02E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 5.64E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 2.94E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.74E-24 4.20E-24 4.38E-24 5.02E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 4.26E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.74E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.37E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 2.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.21E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 3.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 1.67E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.74E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 2.43E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 1.26E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 1.84E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.03E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 9.55E-22 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.34E-24 3.73E-24 4.20E-24 4.38E-24 5.02E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 1.39E-21 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 3.35E-24 3.73E-24 4.20E-24 4.38E-24 5.02E-24 2.93E-24 4.88E-24 2.36E-24 res: 2.97E-24 5.96E-24 2.69E-24 4.46E-24 3.73E-24 5.58E-23 7.94E-23 7.22E-23 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 eigenvalues (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 mean kinetic energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations 5.0691E+00 5.9328E+00 5.9267E+00 5.9063E+00 5.9287E+00 1.3197E+00 3.2493E-01 5.5483E-01 4.1456E-01 8.7361E-01 8.8080E-01 7.5203E-01 7.9282E-01 1.1715E+00 1.2319E+00 1.1450E+00 mean non-local energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -5.5628E+00 -6.6038E+00 -6.5995E+00 -6.5448E+00 -6.5741E+00 -7.7472E-01 3.2094E-02 -3.9544E-02 1.0206E-01 1.2133E-01 -1.1373E-01 7.7727E-02 -1.4924E-01 1.0512E-01 -1.0794E-01 8.1822E-02 Non-SCF iterations; k pt # 29 k= 0.00000 -0.25000 0.25000 band residuals: res: 1.40E-20 1.63E-20 5.43E-21 4.42E-21 8.06E-21 6.31E-21 6.88E-22 3.18E-22 res: 2.16E-22 3.60E-22 2.57E-22 1.18E-22 6.76E-22 4.64E-22 4.68E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.68E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.68E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.21E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.68E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.68E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.21E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.68E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 3.16E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.21E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 1.45E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.21E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 6.06E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 2.78E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 1.16E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 5.31E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 2.23E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.68E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 1.02E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 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2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 3.74E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.21E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 1.58E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 7.18E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 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1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.68E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 2.65E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.68E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 1.13E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 5.10E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 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3.30E-24 1.89E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 8.04E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.30E-25 3.30E-24 3.64E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.68E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.30E-25 3.30E-24 1.55E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 7.00E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.43E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.30E-25 3.30E-24 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.44E-24 2.09E-23 1.22E-23 5.50E-24 1.92E-23 5.22E-24 1.55E-25 1.17E-25 res: 2.67E-26 1.76E-25 2.17E-25 6.25E-26 2.86E-25 6.29E-25 3.30E-24 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 30 k= 0.25000 -0.25000 0.25000 band residuals: res: 3.85E-21 8.14E-21 7.59E-21 7.23E-21 6.46E-21 2.19E-21 1.47E-22 1.50E-22 res: 1.62E-22 2.82E-22 1.14E-22 2.85E-22 2.34E-22 2.58E-22 8.37E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 1.04E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.25E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.48E-26 4.26E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.48E-26 4.25E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.48E-26 4.25E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.25E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.25E-26 res: 2.13E-26 6.57E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.25E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.41E-24 1.10E-23 1.00E-23 9.46E-24 6.27E-24 2.20E-25 5.49E-26 4.26E-26 res: 2.13E-26 6.58E-26 1.04E-25 1.98E-25 5.40E-25 1.58E-24 3.88E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 31 k= 0.50000 -0.25000 0.25000 band residuals: res: 4.42E-21 5.05E-21 2.83E-21 4.75E-21 4.11E-21 1.02E-21 3.36E-23 1.31E-22 res: 7.54E-23 8.09E-23 2.35E-22 9.60E-23 1.29E-22 2.22E-22 4.05E-21 1.74E-11 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 1.92E-22 9.06E-13 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 1.31E-12 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 6.83E-14 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 9.88E-14 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 5.16E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 7.46E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 3.89E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 5.64E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 2.94E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 4.26E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 2.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 3.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 1.67E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 2.43E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 1.26E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 1.84E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 9.55E-22 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 1.39E-21 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.08E-24 4.68E-24 3.85E-24 8.52E-24 8.43E-24 1.28E-25 8.34E-24 6.75E-26 res: 6.46E-23 2.39E-24 8.99E-26 8.61E-24 6.37E-26 1.84E-23 8.11E-23 7.21E-23 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 eigenvalues (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 mean kinetic energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations 5.0691E+00 5.9328E+00 5.9267E+00 5.9063E+00 5.9287E+00 1.3197E+00 3.2493E-01 5.5483E-01 4.1456E-01 8.7361E-01 8.8080E-01 7.5203E-01 7.9282E-01 1.1715E+00 1.2319E+00 1.1450E+00 mean non-local energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -5.5628E+00 -6.6038E+00 -6.5995E+00 -6.5448E+00 -6.5741E+00 -7.7472E-01 3.2094E-02 -3.9544E-02 1.0206E-01 1.2133E-01 -1.1373E-01 7.7727E-02 -1.4924E-01 1.0512E-01 -1.0794E-01 8.1822E-02 Non-SCF iterations; k pt # 32 k= -0.25000 -0.25000 0.25000 band residuals: res: 1.49E-20 1.77E-20 6.42E-21 4.81E-21 5.37E-21 3.75E-21 3.55E-22 2.95E-22 res: 3.09E-22 4.10E-22 2.76E-22 5.63E-22 3.73E-22 3.67E-22 7.72E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.16E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 9.75E-22 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.79E-25 2.10E-25 6.55E-24 3.33E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.16E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.16E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.30E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.04E-23 1.18E-23 1.61E-23 1.42E-23 9.31E-24 4.02E-25 1.11E-25 5.31E-26 res: 4.15E-26 1.40E-25 1.98E-25 2.78E-25 2.10E-25 6.55E-24 3.33E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 33 k= 0.00000 0.00000 0.50000 band residuals: res: 5.55E-21 1.90E-21 1.46E-20 1.58E-20 4.60E-21 4.72E-21 6.28E-23 4.96E-22 res: 5.19E-22 2.41E-22 5.92E-22 5.26E-22 3.05E-22 9.72E-23 7.88E-18 1.92E-17 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 4.44E-24 2.11E-23 1.54E-23 2.04E-23 2.47E-23 7.68E-25 2.59E-23 3.14E-25 res: 2.88E-25 2.77E-25 3.41E-25 4.92E-25 7.95E-25 3.54E-23 8.58E-21 7.38E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 4.43E-24 2.11E-23 1.54E-23 2.04E-23 2.47E-23 7.67E-25 2.59E-23 3.14E-25 res: 2.88E-25 2.77E-25 3.41E-25 4.92E-25 7.95E-25 3.54E-23 3.46E-21 3.63E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 4.43E-24 2.11E-23 1.54E-23 2.04E-23 2.47E-23 7.67E-25 2.59E-23 3.14E-25 res: 2.88E-25 2.77E-25 3.41E-25 4.92E-25 7.95E-25 3.54E-23 1.11E-22 9.25E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 4.44E-24 2.11E-23 1.54E-23 2.04E-23 2.47E-23 7.68E-25 2.59E-23 3.14E-25 res: 2.88E-25 2.77E-25 3.41E-25 4.92E-25 7.95E-25 3.54E-23 3.86E-23 4.60E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 4.44E-24 2.11E-23 1.54E-23 2.04E-23 2.47E-23 7.67E-25 2.59E-23 3.14E-25 res: 2.88E-25 2.77E-25 3.41E-25 4.92E-25 7.96E-25 3.54E-23 3.86E-23 1.16E-22 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 4.43E-24 2.11E-23 1.54E-23 2.04E-23 2.47E-23 7.67E-25 2.59E-23 3.14E-25 res: 2.88E-25 2.77E-25 3.41E-25 4.92E-25 7.95E-25 3.54E-23 3.86E-23 4.41E-23 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 eigenvalues (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 mean kinetic energy (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations 3.7816E+00 5.8499E+00 5.8499E+00 5.8981E+00 5.8981E+00 2.3848E+00 2.8985E-01 7.7096E-01 7.7096E-01 6.4360E-01 8.1540E-01 8.1540E-01 7.4774E-01 8.7158E-01 1.1253E+00 1.1253E+00 mean non-local energy (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations -3.9983E+00 -6.4894E+00 -6.4894E+00 -6.5255E+00 -6.5255E+00 -2.2335E+00 8.5284E-02 5.2080E-03 5.2080E-03 1.0848E-01 -1.2364E-01 -1.2364E-01 2.7834E-02 1.7548E-01 -6.8348E-02 -6.8348E-02 Non-SCF iterations; k pt # 34 k= 0.25000 0.00000 0.50000 band residuals: res: 1.23E-20 1.44E-20 7.48E-21 1.11E-20 8.78E-21 3.59E-21 2.41E-22 3.40E-22 res: 3.08E-22 4.75E-22 2.48E-22 4.47E-22 4.35E-22 5.53E-22 8.13E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.03E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 1.01E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 35 k= 0.50000 0.00000 0.50000 band residuals: res: 1.24E-20 1.26E-20 1.68E-20 1.17E-20 1.57E-20 1.36E-21 1.59E-22 1.22E-22 res: 2.32E-22 4.68E-22 4.57E-22 1.22E-22 1.66E-22 1.25E-22 3.31E-12 2.13E-15 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 5.25E-13 5.21E-17 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 2.04E-13 4.78E-17 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 3.26E-14 1.17E-18 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 1.27E-14 1.08E-18 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 2.03E-15 2.64E-20 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 7.93E-16 2.42E-20 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.35E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 1.26E-16 5.98E-22 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 4.97E-17 5.58E-22 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 7.92E-18 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 3.12E-18 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 4.97E-19 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 1.96E-19 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 3.13E-20 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 1.24E-20 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 1.97E-21 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 7.83E-22 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 1.24E-22 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 2.02E-23 2.05E-23 1.42E-23 3.14E-23 1.83E-23 5.72E-25 2.24E-25 2.34E-26 res: 1.77E-26 6.50E-25 2.39E-25 8.85E-24 9.71E-24 2.03E-24 6.25E-23 9.67E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 eigenvalues (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 mean kinetic energy (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations 5.5477E+00 5.9561E+00 6.0128E+00 5.9167E+00 5.9167E+00 8.5368E-01 3.5139E-01 5.4718E-01 5.4718E-01 6.8209E-01 5.9097E-01 1.0581E+00 1.0581E+00 1.0318E+00 1.1360E+00 1.3364E+00 mean non-local energy (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations -6.1795E+00 -6.6572E+00 -6.6914E+00 -6.5614E+00 -6.5614E+00 -2.3787E-01 -1.3005E-02 8.3596E-02 8.3596E-02 -1.2343E-01 -9.2702E-02 1.4215E-01 1.4215E-01 2.4465E-01 -3.0630E-03 -1.9271E-01 Non-SCF iterations; k pt # 36 k= -0.25000 0.00000 0.50000 band residuals: res: 1.23E-20 1.44E-20 7.48E-21 1.11E-20 8.78E-21 3.59E-21 2.41E-22 3.40E-22 res: 3.08E-22 4.75E-22 2.48E-22 4.47E-22 4.35E-22 5.53E-22 8.13E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 1.01E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.03E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.03E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.95E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.03E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.03E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 9.02E-24 1.70E-23 1.39E-23 1.78E-23 1.95E-23 3.67E-25 6.94E-26 4.16E-26 res: 1.48E-25 1.29E-25 1.99E-25 3.13E-25 5.25E-25 1.01E-23 3.58E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 37 k= 0.00000 0.25000 0.50000 band residuals: res: 1.43E-20 1.81E-20 8.35E-21 9.32E-21 9.44E-21 5.52E-21 4.57E-22 5.10E-22 res: 2.94E-22 6.70E-22 4.33E-22 7.75E-22 4.47E-22 7.43E-22 7.86E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 1.00E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 3.35E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 3.35E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 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-3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 3.35E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 3.35E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 3.35E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 3.35E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 38 k= 0.25000 0.25000 0.50000 band residuals: res: 5.04E-21 5.89E-21 3.65E-22 3.63E-23 1.82E-21 2.46E-21 2.68E-22 1.64E-22 res: 1.38E-22 1.76E-22 1.16E-22 8.01E-23 2.97E-22 1.32E-22 2.25E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.97E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.97E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.98E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.97E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.98E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.97E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.98E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.98E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 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1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.97E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.97E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 1.86E-24 1.36E-23 3.80E-24 1.02E-23 1.09E-23 2.05E-24 4.97E-26 4.16E-26 res: 2.01E-26 3.61E-26 8.61E-26 7.34E-24 1.67E-25 1.30E-25 1.23E-23 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 39 k= 0.50000 0.25000 0.50000 band residuals: res: 9.45E-21 1.62E-20 1.48E-20 1.17E-20 1.83E-20 2.76E-21 2.72E-22 3.41E-22 res: 3.26E-22 2.22E-22 3.03E-22 5.49E-22 4.00E-22 5.39E-22 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3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.84E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.38E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.17E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.84E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.84E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 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-3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 6.83E-14 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.23E-25 5.87E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 9.88E-14 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.23E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 5.16E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 7.46E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.23E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 3.89E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.68E-26 1.88E-23 7.83E-23 5.64E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 2.94E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.42E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 4.26E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.23E-25 5.88E-24 8.42E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 2.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.68E-26 1.88E-23 7.83E-23 3.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.87E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.68E-26 1.88E-23 7.83E-23 1.67E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.87E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 2.43E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 1.26E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.87E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 1.84E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 9.55E-22 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 1.39E-21 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 2.05E-24 4.57E-24 4.16E-24 8.98E-24 7.22E-24 1.24E-25 5.88E-24 8.43E-26 res: 6.40E-23 2.06E-23 3.25E-25 8.12E-24 6.69E-26 1.88E-23 7.83E-23 7.21E-23 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 eigenvalues (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 mean kinetic energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations 5.0691E+00 5.9328E+00 5.9267E+00 5.9063E+00 5.9287E+00 1.3197E+00 3.2493E-01 5.5483E-01 4.1456E-01 8.7361E-01 8.8080E-01 7.5203E-01 7.9282E-01 1.1715E+00 1.2319E+00 1.1450E+00 mean non-local energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -5.5628E+00 -6.6038E+00 -6.5995E+00 -6.5448E+00 -6.5741E+00 -7.7472E-01 3.2094E-02 -3.9544E-02 1.0206E-01 1.2133E-01 -1.1373E-01 7.7727E-02 -1.4924E-01 1.0512E-01 -1.0794E-01 8.1822E-02 Non-SCF iterations; k pt # 41 k= 0.00000 0.50000 0.50000 band residuals: res: 1.55E-20 1.35E-20 4.08E-21 7.20E-21 6.07E-21 2.10E-21 2.47E-22 7.59E-23 res: 2.20E-22 7.12E-22 7.42E-22 9.48E-23 9.98E-23 2.45E-22 3.31E-12 2.13E-15 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 5.25E-13 5.21E-17 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 2.04E-13 4.78E-17 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 3.26E-14 1.17E-18 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 1.27E-14 1.08E-18 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 2.03E-15 2.64E-20 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 7.93E-16 2.43E-20 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 1.26E-16 6.11E-22 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 4.97E-17 6.02E-22 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 7.92E-18 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 3.12E-18 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 4.97E-19 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 1.96E-19 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 3.13E-20 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.50E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 1.24E-20 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 1.97E-21 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.50E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 7.83E-22 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 1.24E-22 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 res: 1.31E-23 1.70E-23 1.15E-23 2.49E-23 1.58E-23 7.41E-25 2.36E-25 1.76E-25 res: 4.34E-24 1.61E-25 1.66E-25 1.63E-23 5.32E-23 2.14E-23 6.25E-23 2.98E-23 ene: -4.13E-01 -3.87E-01 -3.61E-01 -3.47E-01 -3.47E-01 -2.72E-01 -1.82E-01 -2.44E-02 ene: -2.44E-02 1.37E-01 1.39E-01 4.39E-01 4.39E-01 4.62E-01 5.21E-01 5.55E-01 eigenvalues (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations -4.1329E-01 -3.8718E-01 -3.6072E-01 -3.4715E-01 -3.4715E-01 -2.7219E-01 -1.8201E-01 -2.4411E-02 -2.4411E-02 1.3741E-01 1.3899E-01 4.3929E-01 4.3929E-01 4.6205E-01 5.2104E-01 5.5495E-01 mean kinetic energy (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations 5.5477E+00 5.9561E+00 6.0128E+00 5.9167E+00 5.9167E+00 8.5368E-01 3.5139E-01 5.4718E-01 5.4718E-01 6.8209E-01 5.9097E-01 1.0581E+00 1.0581E+00 1.0318E+00 1.1360E+00 1.3364E+00 mean non-local energy (hartree) for 16 bands after 19 non-SCF iterations with 4 CG line minimizations -6.1795E+00 -6.6572E+00 -6.6914E+00 -6.5614E+00 -6.5614E+00 -2.3787E-01 -1.3005E-02 8.3596E-02 8.3596E-02 -1.2343E-01 -9.2702E-02 1.4215E-01 1.4215E-01 2.4465E-01 -3.0630E-03 -1.9271E-01 Non-SCF iterations; k pt # 42 k= 0.25000 0.50000 0.50000 band residuals: res: 6.72E-21 2.27E-21 6.63E-21 8.49E-21 6.74E-21 2.08E-21 1.48E-22 1.67E-22 res: 1.42E-22 3.39E-22 1.92E-22 1.48E-22 2.15E-22 2.82E-22 7.97E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 1.03E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.48E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.48E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.48E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 43 k= 0.50000 0.50000 0.50000 band residuals: res: 6.08E-21 5.99E-21 1.42E-20 1.72E-20 8.34E-21 4.05E-21 5.33E-23 4.89E-22 res: 4.86E-22 1.89E-22 4.93E-22 4.35E-22 1.85E-22 9.78E-23 7.96E-18 1.92E-17 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 3.87E-24 3.07E-23 4.22E-23 1.61E-23 2.18E-23 3.49E-25 1.97E-23 3.06E-25 res: 3.05E-25 2.01E-25 2.39E-25 2.54E-25 1.02E-24 5.45E-23 4.01E-19 3.44E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 3.88E-24 3.07E-23 4.22E-23 1.61E-23 2.18E-23 3.49E-25 1.97E-23 3.06E-25 res: 3.05E-25 2.01E-25 2.39E-25 2.54E-25 1.02E-24 5.45E-23 1.95E-19 1.72E-19 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 3.87E-24 3.07E-23 4.22E-23 1.61E-23 2.18E-23 3.49E-25 1.97E-23 3.06E-25 res: 3.05E-25 2.01E-25 2.39E-25 2.54E-25 1.02E-24 5.45E-23 5.05E-21 4.26E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 3.87E-24 3.07E-23 4.22E-23 1.61E-23 2.18E-23 3.49E-25 1.97E-23 3.06E-25 res: 3.05E-25 2.01E-25 2.39E-25 2.54E-25 1.02E-24 5.45E-23 2.48E-21 2.16E-21 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 res: 3.87E-24 3.07E-23 4.22E-23 1.61E-23 2.18E-23 3.49E-25 1.97E-23 3.06E-25 res: 3.05E-25 2.01E-25 2.38E-25 2.54E-25 1.02E-24 5.45E-23 6.38E-23 5.29E-23 ene: -3.58E-01 -3.51E-01 -3.51E-01 -3.27E-01 -3.27E-01 -2.91E-01 -1.72E-01 3.25E-02 ene: 3.25E-02 1.18E-01 2.47E-01 2.47E-01 3.77E-01 4.53E-01 4.97E-01 4.97E-01 eigenvalues (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations -3.5780E-01 -3.5132E-01 -3.5132E-01 -3.2732E-01 -3.2732E-01 -2.9146E-01 -1.7164E-01 3.2532E-02 3.2532E-02 1.1830E-01 2.4688E-01 2.4688E-01 3.7714E-01 4.5289E-01 4.9669E-01 4.9669E-01 mean kinetic energy (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations 3.7816E+00 5.8499E+00 5.8499E+00 5.8981E+00 5.8981E+00 2.3848E+00 2.8985E-01 7.7096E-01 7.7096E-01 6.4360E-01 8.1540E-01 8.1540E-01 7.4774E-01 8.7158E-01 1.1253E+00 1.1253E+00 mean non-local energy (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations -3.9983E+00 -6.4894E+00 -6.4894E+00 -6.5255E+00 -6.5255E+00 -2.2335E+00 8.5284E-02 5.2080E-03 5.2080E-03 1.0848E-01 -1.2364E-01 -1.2364E-01 2.7834E-02 1.7548E-01 -6.8348E-02 -6.8348E-02 Non-SCF iterations; k pt # 44 k= -0.25000 0.50000 0.50000 band residuals: res: 6.72E-21 2.27E-21 6.63E-21 8.49E-21 6.74E-21 2.08E-21 1.48E-22 1.67E-22 res: 1.42E-22 3.39E-22 1.92E-22 1.48E-22 2.15E-22 2.82E-22 7.97E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.94E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 1.03E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.94E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 3.33E-24 4.09E-24 8.99E-24 1.21E-23 5.37E-24 1.96E-25 4.95E-26 3.58E-26 res: 5.29E-26 8.47E-26 1.37E-25 1.04E-25 3.86E-25 4.92E-24 3.58E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 45 k= 0.00000 -0.25000 0.50000 band residuals: res: 1.43E-20 1.81E-20 8.35E-21 9.32E-21 9.44E-21 5.52E-21 4.57E-22 5.10E-22 res: 2.94E-22 6.70E-22 4.33E-22 7.75E-22 4.47E-22 7.43E-22 7.86E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 1.00E-21 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.21E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.66E-25 4.39E-25 1.04E-23 3.35E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.59E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.21E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.59E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.97E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.58E-23 1.83E-23 1.60E-23 2.54E-23 1.22E-23 5.51E-25 1.36E-25 8.98E-26 res: 2.60E-26 1.77E-25 2.64E-25 3.65E-25 4.39E-25 1.04E-23 3.35E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 46 k= 0.25000 -0.25000 0.50000 band residuals: res: 1.60E-20 1.88E-20 1.66E-20 1.31E-20 1.24E-20 3.29E-21 6.98E-23 4.81E-22 res: 6.14E-23 1.84E-22 7.85E-22 2.98E-22 5.12E-22 4.77E-22 4.49E-21 1.74E-11 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.32E-25 1.44E-25 2.78E-23 1.97E-22 9.06E-13 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 1.31E-12 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.50E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 6.83E-14 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 9.88E-14 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 5.16E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 7.46E-15 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.32E-25 1.44E-25 2.78E-23 7.98E-23 3.89E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 5.64E-16 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 2.94E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 4.26E-17 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 2.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 3.22E-18 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 1.67E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 2.43E-19 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 1.26E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 1.84E-20 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 9.55E-22 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 1.39E-21 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 res: 7.70E-24 1.78E-23 2.00E-23 1.51E-23 1.35E-23 4.53E-25 1.14E-23 2.28E-25 res: 1.65E-23 1.93E-25 1.49E-25 3.31E-25 1.44E-25 2.78E-23 7.98E-23 7.21E-23 ene: -3.79E-01 -3.68E-01 -3.65E-01 -3.43E-01 -3.40E-01 -2.64E-01 -1.77E-01 -5.22E-02 ene: -4.98E-02 2.34E-01 2.53E-01 2.87E-01 3.00E-01 4.85E-01 5.00E-01 5.58E-01 eigenvalues (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -3.7913E-01 -3.6752E-01 -3.6507E-01 -3.4286E-01 -3.4042E-01 -2.6379E-01 -1.7660E-01 -5.2231E-02 -4.9807E-02 2.3391E-01 2.5304E-01 2.8683E-01 3.0038E-01 4.8536E-01 4.9960E-01 5.5763E-01 mean kinetic energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations 5.0691E+00 5.9328E+00 5.9267E+00 5.9063E+00 5.9287E+00 1.3197E+00 3.2493E-01 5.5483E-01 4.1456E-01 8.7361E-01 8.8080E-01 7.5203E-01 7.9282E-01 1.1715E+00 1.2319E+00 1.1450E+00 mean non-local energy (hartree) for 16 bands after 20 non-SCF iterations with 4 CG line minimizations -5.5628E+00 -6.6038E+00 -6.5995E+00 -6.5448E+00 -6.5741E+00 -7.7472E-01 3.2094E-02 -3.9544E-02 1.0206E-01 1.2133E-01 -1.1373E-01 7.7727E-02 -1.4924E-01 1.0512E-01 -1.0794E-01 8.1822E-02 Non-SCF iterations; k pt # 47 k= 0.50000 -0.25000 0.50000 band residuals: res: 9.45E-21 1.62E-20 1.48E-20 1.17E-20 1.83E-20 2.76E-21 2.72E-22 3.41E-22 res: 3.26E-22 2.22E-22 3.03E-22 5.49E-22 4.00E-22 5.39E-22 7.75E-21 1.18E-12 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 9.91E-22 1.27E-13 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 5.96E-14 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 6.43E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 3.02E-15 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 3.26E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.53E-16 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.65E-17 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 7.75E-18 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 8.35E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 3.93E-19 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.70E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 4.22E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.99E-20 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 2.14E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.68E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.01E-21 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.68E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 1.08E-22 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 res: 1.28E-23 1.61E-23 1.23E-23 1.97E-23 1.83E-23 2.71E-25 9.44E-26 6.16E-26 res: 3.39E-26 1.67E-25 2.26E-25 2.85E-25 3.52E-25 1.18E-23 3.22E-23 6.23E-23 ene: -3.80E-01 -3.70E-01 -3.57E-01 -3.46E-01 -3.43E-01 -2.88E-01 -1.57E-01 -4.31E-02 ene: -5.92E-04 1.61E-01 2.45E-01 3.11E-01 3.27E-01 4.60E-01 5.01E-01 5.37E-01 eigenvalues (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -3.7977E-01 -3.7015E-01 -3.5737E-01 -3.4626E-01 -3.4337E-01 -2.8756E-01 -1.5717E-01 -4.3101E-02 -5.9156E-04 1.6082E-01 2.4539E-01 3.1091E-01 3.2744E-01 4.6003E-01 5.0086E-01 5.3730E-01 mean kinetic energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations 5.1718E+00 5.8046E+00 5.9127E+00 5.6248E+00 5.9478E+00 1.4393E+00 4.3366E-01 5.2535E-01 6.4002E-01 6.9114E-01 8.1937E-01 8.5247E-01 9.3193E-01 1.0470E+00 1.1542E+00 1.1384E+00 mean non-local energy (hartree) for 16 bands after 17 non-SCF iterations with 4 CG line minimizations -5.6922E+00 -6.4536E+00 -6.5699E+00 -6.2135E+00 -6.5967E+00 -1.0726E+00 5.8084E-03 1.9950E-02 4.1044E-02 -5.2579E-02 7.6257E-02 -6.0137E-02 -3.5860E-02 8.4039E-02 -8.6227E-02 5.0939E-02 Non-SCF iterations; k pt # 48 k= -0.25000 -0.25000 0.50000 band residuals: res: 1.21E-20 1.22E-20 9.83E-21 8.32E-21 6.51E-21 4.78E-21 5.31E-22 2.86E-22 res: 4.00E-22 2.85E-22 1.90E-22 2.32E-22 5.72E-22 6.02E-22 3.37E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.24E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.24E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 3.16E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 1.45E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 6.06E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 2.78E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 1.16E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 5.31E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 2.23E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 1.02E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 4.28E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 1.95E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 8.23E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 3.74E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 1.58E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 7.18E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 3.04E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 1.38E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 5.85E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 2.65E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.24E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 1.13E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 5.10E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 2.17E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.24E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 9.81E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 4.17E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 1.89E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 8.04E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.76E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.54E-26 4.59E-25 7.42E-25 3.22E-24 3.64E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 1.55E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 7.00E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 4.48E-24 1.97E-23 1.61E-23 5.45E-24 1.57E-23 5.02E-24 1.41E-25 5.75E-26 res: 5.23E-26 1.59E-25 1.95E-25 3.53E-26 4.59E-25 7.42E-25 3.22E-24 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 Non-SCF iterations; k pt # 49 k= 0.00000 0.00000 -0.25000 band residuals: res: 5.81E-21 4.74E-21 1.23E-20 9.63E-21 9.17E-21 4.44E-21 5.54E-22 6.58E-22 res: 6.16E-22 1.18E-22 2.98E-22 3.04E-22 2.19E-22 7.88E-22 8.91E-22 1.22E-22 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 res: 7.12E-24 1.35E-23 1.49E-23 1.53E-23 1.45E-23 6.14E-24 2.50E-25 4.43E-25 res: 4.30E-25 1.87E-25 6.69E-26 6.27E-26 5.10E-25 8.72E-24 2.25E-23 8.29E-25 ene: -3.80E-01 -3.67E-01 -3.67E-01 -3.59E-01 -3.59E-01 -3.46E-01 -7.22E-02 4.99E-02 ene: 4.99E-02 1.33E-01 2.41E-01 2.41E-01 2.92E-01 4.12E-01 4.12E-01 4.30E-01 eigenvalues (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -3.7953E-01 -3.6709E-01 -3.6709E-01 -3.5854E-01 -3.5854E-01 -3.4634E-01 -7.2161E-02 4.9887E-02 4.9887E-02 1.3343E-01 2.4113E-01 2.4113E-01 2.9220E-01 4.1243E-01 4.1243E-01 4.2954E-01 mean kinetic energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations 4.1224E+00 5.9066E+00 5.9066E+00 5.9426E+00 5.9426E+00 1.9123E+00 6.1360E-01 8.4489E-01 8.4489E-01 6.3310E-01 7.7529E-01 7.7529E-01 8.6288E-01 1.0553E+00 1.0553E+00 6.2947E-01 mean non-local energy (hartree) for 16 bands after 2 non-SCF iterations with 4 CG line minimizations -4.4515E+00 -6.5739E+00 -6.5739E+00 -6.6062E+00 -6.6062E+00 -1.8239E+00 -5.8186E-03 -3.1666E-02 -3.1666E-02 1.7350E-01 -2.9144E-02 -2.9144E-02 1.7232E-01 -2.6328E-01 -2.6328E-01 -1.2767E-02 Non-SCF iterations; k pt # 50 k= 0.25000 0.00000 -0.25000 band residuals: res: 1.61E-20 1.88E-20 1.52E-20 1.64E-20 6.86E-21 4.66E-21 6.25E-22 3.42E-22 res: 4.60E-22 3.08E-22 2.19E-22 2.54E-22 6.62E-22 8.65E-22 2.33E-22 5.74E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 2.36E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.09E-09 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 4.51E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 2.08E-10 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 8.63E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 3.97E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.65E-11 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 7.59E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.82E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 3.16E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.82E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.45E-12 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 6.06E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.82E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 2.78E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.82E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.16E-13 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 5.31E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 2.23E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.82E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.02E-14 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 4.28E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.95E-15 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 8.23E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 3.74E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.82E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.58E-16 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 7.18E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 3.04E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.38E-17 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.76E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 5.85E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 2.65E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.13E-18 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 5.10E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.85E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 2.17E-19 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 9.81E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 4.17E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.89E-20 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 8.04E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 3.64E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.55E-21 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 7.00E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 2.99E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.11E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 1.35E-22 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 res: 5.83E-24 1.80E-23 1.06E-23 2.10E-23 1.22E-23 2.98E-25 2.08E-25 5.77E-26 res: 4.62E-25 2.12E-25 2.84E-25 1.39E-25 6.85E-25 1.90E-24 4.81E-24 9.35E-23 ene: -3.71E-01 -3.59E-01 -3.56E-01 -3.44E-01 -3.43E-01 -3.04E-01 -1.30E-01 -4.79E-02 ene: 2.97E-02 1.78E-01 2.73E-01 2.80E-01 3.01E-01 3.90E-01 4.68E-01 5.47E-01 eigenvalues (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -3.7135E-01 -3.5908E-01 -3.5576E-01 -3.4449E-01 -3.4253E-01 -3.0414E-01 -1.3045E-01 -4.7914E-02 2.9710E-02 1.7817E-01 2.7308E-01 2.8039E-01 3.0073E-01 3.9040E-01 4.6794E-01 5.4698E-01 mean kinetic energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations 4.6308E+00 5.8700E+00 5.8799E+00 5.9261E+00 5.6317E+00 1.7774E+00 5.3765E-01 5.0699E-01 7.6144E-01 7.2772E-01 8.1046E-01 8.3119E-01 8.8186E-01 1.0420E+00 9.7778E-01 1.1267E+00 mean non-local energy (hartree) for 16 bands after 40 non-SCF iterations with 4 CG line minimizations -5.0324E+00 -6.5238E+00 -6.5284E+00 -6.5758E+00 -6.2204E+00 -1.5548E+00 -2.0154E-02 1.0638E-02 -7.8151E-04 6.4550E-02 5.9337E-02 -7.4843E-03 1.3175E-02 -2.9581E-01 -2.6870E-02 4.3719E-02 vtowfk : prtvol=0 or 1, do not print more k-points. ioarr: writing density data ioarr: file name is GaPo_DS22_DEN ioarr: data written to disk file GaPo_DS22_DEN ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file GaPo_DS22_WFK gstate : exiting ================================================================================ == DATASET 23 ================================================================== dtsetcopy : copying area algalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area kberry the actual size ( 20) of the index ( 2) differs from its standard size ( 1) dtsetcopy : copying area nband the actual size ( 64) of the index ( 1) differs from its standard size ( 1) dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 1) differs from its standard size ( 0) dtsetcopy : copying area mixalch the actual size ( 2) of the index ( 2) differs from its standard size ( 0) dtsetcopy : copying area shiftk the actual size ( 8) of the index ( 2) differs from its standard size ( 1) mkfilename : getwfk/=0, take file _WFK from output of DATASET 22. mkfilename : getden/=0, take file _DEN from output of DATASET 21. getdim_nloc : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. Unit cell volume ucvol= 2.8529153E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a wf_planewave | input file contains a wf_planewave . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 1024 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 64 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 nband: | nband: 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 | 16 16 16 16 16 16 16 16 16 16 | 16 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 istwfk: | istwfk: 1 1 1 1 1 1 1 1 1 1 1 1 | 2 1 3 1 1 1 1 1 6 1 7 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 4 1 5 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 8 1 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 hdr_check: WARNING - For k point number 1 input istwfk= 1 not equal disk file istwfk= 2 hdr_check: WARNING - For k point number 3 input istwfk= 1 not equal disk file istwfk= 3 hdr_check: WARNING - For k point number 9 input istwfk= 1 not equal disk file istwfk= 6 hdr_check: WARNING - For k point number 11 input istwfk= 1 not equal disk file istwfk= 7 hdr_check: WARNING - For k point number 33 input istwfk= 1 not equal disk file istwfk= 4 hdr_check: WARNING - For k point number 35 input istwfk= 1 not equal disk file istwfk= 5 hdr_check: WARNING - For k point number 41 input istwfk= 1 not equal disk file istwfk= 8 hdr_check: WARNING - For k point number 43 input istwfk= 1 not equal disk file istwfk= 9 kpt: | kpt: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 0.0000000 | 0.2500000 0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 | 0.5000000 0.0000000 0.0000000 -0.2500000 0.0000000 0.0000000 | -0.2500000 0.0000000 0.0000000 0.0000000 0.2500000 0.0000000 | 0.0000000 0.2500000 0.0000000 wtk: | wtk: 0.016 0.016 0.016 0.016 0.016 | 0.016 0.016 0.016 0.016 0.016 occ: | occ: 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 | 0.0 0.0 0.0 0.0 0.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 | 2.0 2.0 2.0 2.0 2.0 0.0 0.0 0.0 0.0 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: WARNING - Restart of self-consistent calculation need translated wavefunctions. Indeed, critical differences between current calculation and restart file have been detected in: * the format of wavefunctions (istwfk) ================================================================================ wfsinp: inside loop, init ikpt0,isppol0= 1 1 initwf : disk file gives npw= 622 nband= 16 for k pt number= 1 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 2 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 2 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 3 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 3 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 4 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 4 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 5 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 5 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 6 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 6 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 7 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 7 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 8 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 8 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 9 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 9 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 10 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 10 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 11 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 11 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 12 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 12 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 13 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 13 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 14 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 14 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 15 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 15 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 16 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 16 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 17 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 17 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 18 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 18 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 19 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 19 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 20 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 20 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 21 1 initwf : disk file gives npw= 1243 nband= 16 for k pt number= 21 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 22 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 22 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 23 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 23 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 24 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 24 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 25 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 25 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 26 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 26 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 27 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 27 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 28 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 28 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 29 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 29 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 30 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 30 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 31 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 31 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 32 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 32 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 33 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 33 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 34 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 34 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 35 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 35 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 36 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 36 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 37 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 37 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 38 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 38 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 39 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 39 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 40 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 40 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 41 1 initwf : disk file gives npw= 617 nband= 16 for k pt number= 41 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 42 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 42 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 43 1 initwf : disk file gives npw= 597 nband= 16 for k pt number= 43 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 44 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 44 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 45 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 45 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 46 1 initwf : disk file gives npw= 1216 nband= 16 for k pt number= 46 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 47 1 initwf : disk file gives npw= 1217 nband= 16 for k pt number= 47 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 48 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 48 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 49 1 initwf : disk file gives npw= 1227 nband= 16 for k pt number= 49 initwf : 16 bands have been initialized from disk wfsinp: inside loop, init ikpt0,isppol0= 50 1 initwf : disk file gives npw= 1211 nband= 16 for k pt number= 50 initwf : 16 bands have been initialized from disk initwf : the number of similar message is sufficient... stop printing them - newkpt: read input wf with ikpt,npw= 1 622, make ikpt,npw= 1 1243 - newkpt: read input wf with ikpt,npw= 2 1227, make ikpt,npw= 2 1227 - newkpt: read input wf with ikpt,npw= 3 597, make ikpt,npw= 3 1194 - newkpt: read input wf with ikpt,npw= 4 1227, make ikpt,npw= 4 1227 - newkpt: read input wf with ikpt,npw= 5 1227, make ikpt,npw= 5 1227 - newkpt: read input wf with ikpt,npw= 6 1243, make ikpt,npw= 6 1243 - newkpt: read input wf with ikpt,npw= 7 1217, make ikpt,npw= 7 1217 - newkpt: read input wf with ikpt,npw= 8 1211, make ikpt,npw= 8 1211 - newkpt: read input wf with ikpt,npw= 9 597, make ikpt,npw= 9 1194 - newkpt: read input wf with ikpt,npw= 10 1217, make ikpt,npw= 10 1217 - newkpt: read input wf with ikpt,npw= 11 617, make ikpt,npw= 11 1234 - newkpt: read input wf with ikpt,npw= 12 1217, make ikpt,npw= 12 1217 - newkpt: read input wf with ikpt,npw= 13 1227, make ikpt,npw= 13 1227 - newkpt: read input wf with ikpt,npw= 14 1211, make ikpt,npw= 14 1211 - newkpt: read input wf with ikpt,npw= 15 1217, make ikpt,npw= 15 1217 - newkpt: read input wf with ikpt,npw= 16 1243, make ikpt,npw= 16 1243 - newkpt: read input wf with ikpt,npw= 17 1227, make ikpt,npw= 17 1227 - newkpt: read input wf with ikpt,npw= 18 1243, make ikpt,npw= 18 1243 - newkpt: read input wf with ikpt,npw= 19 1217, make ikpt,npw= 19 1217 - newkpt: read input wf with ikpt,npw= 20 1211, make ikpt,npw= 20 1211 - newkpt: read input wf with ikpt,npw= 21 1243, make ikpt,npw= 21 1243 - newkpt: read input wf with ikpt,npw= 22 1227, make ikpt,npw= 22 1227 - newkpt: read input wf with ikpt,npw= 23 1211, make ikpt,npw= 23 1211 - newkpt: read input wf with ikpt,npw= 24 1217, make ikpt,npw= 24 1217 - newkpt: read input wf with ikpt,npw= 25 1217, make ikpt,npw= 25 1217 - newkpt: read input wf with ikpt,npw= 26 1211, make ikpt,npw= 26 1211 - newkpt: read input wf with ikpt,npw= 27 1217, make ikpt,npw= 27 1217 - newkpt: read input wf with ikpt,npw= 28 1216, make ikpt,npw= 28 1216 - newkpt: read input wf with ikpt,npw= 29 1211, make ikpt,npw= 29 1211 - newkpt: read input wf with ikpt,npw= 30 1217, make ikpt,npw= 30 1217 - newkpt: read input wf with ikpt,npw= 31 1216, make ikpt,npw= 31 1216 - newkpt: read input wf with ikpt,npw= 32 1217, make ikpt,npw= 32 1217 - newkpt: read input wf with ikpt,npw= 33 597, make ikpt,npw= 33 1194 - newkpt: read input wf with ikpt,npw= 34 1217, make ikpt,npw= 34 1217 - newkpt: read input wf with ikpt,npw= 35 617, make ikpt,npw= 35 1234 - newkpt: read input wf with ikpt,npw= 36 1217, make ikpt,npw= 36 1217 - newkpt: read input wf with ikpt,npw= 37 1217, make ikpt,npw= 37 1217 - newkpt: read input wf with ikpt,npw= 38 1211, make ikpt,npw= 38 1211 - newkpt: read input wf with ikpt,npw= 39 1217, make ikpt,npw= 39 1217 - newkpt: read input wf with ikpt,npw= 40 1216, make ikpt,npw= 40 1216 - newkpt: read input wf with ikpt,npw= 41 617, make ikpt,npw= 41 1234 - newkpt: read input wf with ikpt,npw= 42 1217, make ikpt,npw= 42 1217 - newkpt: read input wf with ikpt,npw= 43 597, make ikpt,npw= 43 1194 - newkpt: read input wf with ikpt,npw= 44 1217, make ikpt,npw= 44 1217 - newkpt: read input wf with ikpt,npw= 45 1217, make ikpt,npw= 45 1217 - newkpt: read input wf with ikpt,npw= 46 1216, make ikpt,npw= 46 1216 - newkpt: read input wf with ikpt,npw= 47 1217, make ikpt,npw= 47 1217 - newkpt: read input wf with ikpt,npw= 48 1211, make ikpt,npw= 48 1211 - newkpt: read input wf with ikpt,npw= 49 1227, make ikpt,npw= 49 1227 - newkpt: read input wf with ikpt,npw= 50 1211, make ikpt,npw= 50 1211 - newkpt : prtvol=0 or 1, do not print more k-points. respfn : eigen0 array isppol= 1, k point number 1 -3.814039E-01 -3.807855E-01 -3.807855E-01 -3.778020E-01 -3.778020E-01 -3.778020E-01 7.523120E-02 7.523120E-02 7.523120E-02 1.078574E-01 2.075788E-01 2.075788E-01 2.075788E-01 3.770504E-01 4.429320E-01 4.429320E-01 isppol= 1, k point number 2 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 3 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 4 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 5 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 6 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 7 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 8 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 9 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 10 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 11 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 12 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 13 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 14 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 15 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 16 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 17 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 18 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 19 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 20 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 21 -3.907665E-01 -3.755724E-01 -3.755724E-01 -3.749464E-01 -3.704092E-01 -3.402544E-01 -6.897139E-02 1.240216E-02 1.240216E-02 1.489124E-01 2.005108E-01 3.108424E-01 3.108424E-01 3.565445E-01 4.731880E-01 5.147699E-01 isppol= 1, k point number 22 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 23 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 24 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 25 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 26 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 27 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 28 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 29 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 30 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 31 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 32 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 33 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 34 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 35 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 36 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 37 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 38 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 39 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 40 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 41 -4.132941E-01 -3.871821E-01 -3.607212E-01 -3.471530E-01 -3.471530E-01 -2.721931E-01 -1.820133E-01 -2.441130E-02 -2.441130E-02 1.374149E-01 1.389886E-01 4.392890E-01 4.392890E-01 4.620495E-01 5.210439E-01 5.549520E-01 isppol= 1, k point number 42 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 43 -3.578049E-01 -3.513193E-01 -3.513193E-01 -3.273185E-01 -3.273185E-01 -2.914623E-01 -1.716426E-01 3.253176E-02 3.253176E-02 1.182962E-01 2.468836E-01 2.468836E-01 3.771401E-01 4.528921E-01 4.966948E-01 4.966948E-01 isppol= 1, k point number 44 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 45 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 46 -3.791296E-01 -3.675180E-01 -3.650682E-01 -3.428604E-01 -3.404189E-01 -2.637856E-01 -1.765973E-01 -5.223147E-02 -4.980737E-02 2.339088E-01 2.530423E-01 2.868271E-01 3.003782E-01 4.853582E-01 4.995952E-01 5.576317E-01 isppol= 1, k point number 47 -3.797653E-01 -3.701480E-01 -3.573742E-01 -3.462591E-01 -3.433724E-01 -2.875582E-01 -1.571680E-01 -4.310056E-02 -5.915650E-04 1.608219E-01 2.453917E-01 3.109133E-01 3.274359E-01 4.600268E-01 5.008578E-01 5.373016E-01 isppol= 1, k point number 48 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 isppol= 1, k point number 49 -3.795291E-01 -3.670922E-01 -3.670922E-01 -3.585355E-01 -3.585355E-01 -3.463389E-01 -7.216081E-02 4.988651E-02 4.988651E-02 1.334284E-01 2.411316E-01 2.411316E-01 2.921969E-01 4.124280E-01 4.124280E-01 4.295429E-01 isppol= 1, k point number 50 -3.713486E-01 -3.590753E-01 -3.557624E-01 -3.444927E-01 -3.425264E-01 -3.041406E-01 -1.304458E-01 -4.791421E-02 2.971003E-02 1.781703E-01 2.730824E-01 2.803904E-01 3.007309E-01 3.904028E-01 4.679355E-01 5.469758E-01 respfn : prtvol=0, 1 or 2, stop printing eigen0. symatm: atom number 1 is reached starting at atom 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symatm: atom number 2 is reached starting at atom 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 20.000 => boxcut(ratio)= 2.01893 ioarr: reading density data ioarr: file name is GaPo_DS21_DEN ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a density | input file contains a density . ABINIT code version 5.7.3 | ABINIT code version 5.7.3 . date 20090921 bantot 1024 natom 2 | date 20090921 bantot 128 natom 2 nkpt 64 nsym 24 ngfft 30, 30, 30 | nkpt 8 nsym 24 ngfft 30, 30, 30 ntypat 2 ecut_eff 20.0000000 | ntypat 2 ecut_eff 20.0000000 usepaw 0 | usepaw 0 usewvl 0 | usewvl 0 rprimd: | rprimd: 0.0000000 5.2250000 5.2250000 | 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 5.2250000 | 5.2250000 0.0000000 5.2250000 5.2250000 5.2250000 0.0000000 | 5.2250000 5.2250000 0.0000000 symafm: | symafm: 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 0 1 0 0 0 1 1 0 0 | 0 1 0 0 0 1 1 0 0 0 1 -1 1 0 -1 0 0 -1 | 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 | 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 0 0 1 1 0 0 0 1 0 | 0 0 1 1 0 0 0 1 0 -1 0 1 -1 1 0 -1 0 0 | -1 0 1 -1 1 0 -1 0 0 1 0 -1 0 0 -1 0 1 -1 | 1 0 -1 0 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 | 0 0 1 0 1 0 1 0 0 -1 0 0 -1 0 1 -1 1 0 | -1 0 0 -1 0 1 -1 1 0 1 0 -1 0 1 -1 0 0 -1 | 1 0 -1 0 1 -1 0 0 -1 0 -1 0 1 -1 0 0 -1 1 | 0 -1 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 1 -1 0 | 0 -1 0 0 -1 1 1 -1 0 1 0 0 0 0 1 0 1 0 | 1 0 0 0 0 1 0 1 0 -1 0 1 -1 0 0 -1 1 0 | -1 0 1 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 0 | 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 | -1 1 0 -1 0 0 -1 0 1 -1 1 0 -1 0 1 -1 0 0 | -1 1 0 -1 0 1 -1 0 0 0 0 -1 0 1 -1 1 0 -1 | 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 | 0 0 -1 1 0 -1 0 1 -1 1 -1 0 0 -1 0 0 -1 1 | 1 -1 0 0 -1 0 0 -1 1 0 1 -1 0 0 -1 1 0 -1 | 0 1 -1 0 0 -1 1 0 -1 0 -1 1 1 -1 0 0 -1 0 | 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 | -1 0 0 -1 1 0 -1 0 1 typat: | typat: 1 2 | 1 2 so_psp : | so_psp : 1 1 | 1 1 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 STOP 1 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 znucl: | znucl: 31.00 15.00 | 31.00 15.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 11001 pspcod 6 zion 13.0 | pspdat 11001 pspcod 6 zion 13.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 0 pspxc 11 | pspso 0 pspxc 11 pspdat 21003 pspcod 6 zion 5.0 | pspdat 21003 pspcod 6 zion 5.0 xred: | xred: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 | 0.2500000 0.2500000 0.2500000 hdr_check: Density/Potential file is OK for restart of calculation ================================================================================ ioarr: data read from disk file GaPo_DS21_DEN ==> initialize data related to q vector <== respfn : ERROR - The treatment of non-zero wavevector q is restricted to phonons. However, the input normalized qpt is 2.500000E-01 0.000000E+00 0.000000E+00, while rfelfd= 2, rfmgfd= 0, and rfstrs= 0. Action : change qpt, or rfelfd, rfmgfd, or rfstrs in the input file. leave_new : decision taken to exit ... ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ === Build Information === Version : 5.7.3 Build target : i686_linux_gnu4.1 Build date : 20090813 === Compiler Suite === C compiler : gnu4.1 CFLAGS : -g -O2 C++ compiler : gnu4.1 CXXFLAGS : -g -O2 Fortran compiler : gnu4.1 FCFLAGS : -g -ffree-line-length-none FC_LDFLAGS : === Optimizations === Debug level : symbols Optimization level : standard Architecture : unknown_unknown === MPI === Parallel build : no Parallel I/O : no MPI CPPFLAGS : === Linear algebra === Library type : abinit Use ScaLAPACK : no === Plug-ins === BigDFT : no ETSF I/O : no ETSF XC : no FoX : no NetCDF : no Wannier90 : no XMLF90 : no === Experimental features === Bindings : no Error handlers : no Exports : no GW double-precision : no Macroave build : yes ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++