ABINIT Give name for formatted input file: InP.in Give name for formatted output file: InP.out Give root name for generic input files: InPi Give root name for generic output files: InPo Give root name for generic temporary files: InP isfile : WARNING - Finds that output file InP.out already exists. new name assigned:InP.outA isfile : WARNING - Finds that output file InP.outA already exists. new name assigned:InP.outB Version 5.1.3 of ABINIT (sequential version, prepared for a i686_mingw32_g95 computer) Copyright (C) 1998-2006 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. Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . Starting date : Fri 22 Dec 2006. - input file -> InP.in - output file -> InP.outB - root for input files -> InPi - root for output files -> InPo instrng : 84 lines of input have been read iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 1 , psp file is 15-P.GGA.fhi read the values zionpsp= 5.0 , pspcod= 6 , lmax= 3 iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 2 , psp file is 49-In-4d.GGA.fhi read the values zionpsp= 13.0 , pspcod= 6 , lmax= 3 iofn2 : deduce mpsang = 4, n1xccc = 0. invars1m : enter jdtset= 1 ingeo : takes atomic coordinates from input array xcart symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 2-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 symspgr : the symmetry operation no. 6 is a -4 axis symplanes : the symmetry operation no. 7 is a mirror plane symspgr : the symmetry operation no. 8 is a -4 axis symaxes : the symmetry operation no. 9 is a 3-axis symaxes : the symmetry operation no. 10 is a 3-axis symaxes : the symmetry operation no. 11 is a 3-axis symaxes : the symmetry operation no. 12 is a 3-axis symplanes : the symmetry operation no. 13 is a mirror plane symspgr : the symmetry operation no. 14 is a -4 axis symspgr : the symmetry operation no. 15 is a -4 axis symplanes : the symmetry operation no. 16 is a mirror plane symaxes : the symmetry operation no. 17 is a 3-axis symaxes : the symmetry operation no. 18 is a 3-axis symaxes : the symmetry operation no. 19 is a 3-axis symaxes : the symmetry operation no. 20 is a 3-axis symplanes : the symmetry operation no. 21 is a mirror plane symplanes : the symmetry operation no. 22 is a mirror plane symspgr : the symmetry operation no. 23 is a -4 axis symspgr : the symmetry operation no. 24 is a -4 axis symspgr : the symmetry operation no. 25 is a pure translation symaxes : the symmetry operation no. 26 is a 2_1-axis symaxes : the symmetry operation no. 27 is a 2_1-axis symaxes : the symmetry operation no. 28 is a 2-axis symplanes : the symmetry operation no. 29 is a g plane symspgr : the symmetry operation no. 30 is a -4 axis symplanes : the symmetry operation no. 31 is a g plane symspgr : the symmetry operation no. 32 is a -4 axis symaxes : the symmetry operation no. 33 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 34 is a 3-axis symaxes : the symmetry operation no. 35 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 36 is a 3-axis symplanes : the symmetry operation no. 37 is a g plane symspgr : the symmetry operation no. 38 is a -4 axis symspgr : the symmetry operation no. 39 is a -4 axis symplanes : the symmetry operation no. 40 is a mirror plane symaxes : the symmetry operation no. 41 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 42 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 43 is a 3-axis symaxes : the symmetry operation no. 44 is a 3-axis symplanes : the symmetry operation no. 45 is a g plane symplanes : the symmetry operation no. 46 is a g plane symspgr : the symmetry operation no. 47 is a -4 axis symspgr : the symmetry operation no. 48 is a -4 axis symspgr : the symmetry operation no. 49 is a pure translation symaxes : the symmetry operation no. 50 is a 2-axis symaxes : the symmetry operation no. 51 is a 2_1-axis symaxes : the symmetry operation no. 52 is a 2_1-axis symplanes : the symmetry operation no. 53 is a g plane symspgr : the symmetry operation no. 54 is a -4 axis symplanes : the symmetry operation no. 55 is a g plane symspgr : the symmetry operation no. 56 is a -4 axis symaxes : the symmetry operation no. 57 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 58 is a 3-axis symaxes : the symmetry operation no. 59 is a 3-axis symaxes : the symmetry operation no. 60 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 61 is a g plane symspgr : the symmetry operation no. 62 is a -4 axis symspgr : the symmetry operation no. 63 is a -4 axis symplanes : the symmetry operation no. 64 is a g plane symaxes : the symmetry operation no. 65 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 66 is a 3-axis symaxes : the symmetry operation no. 67 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 68 is a 3-axis symplanes : the symmetry operation no. 69 is a g plane symplanes : the symmetry operation no. 70 is a mirror plane symspgr : the symmetry operation no. 71 is a -4 axis symspgr : the symmetry operation no. 72 is a -4 axis symspgr : the symmetry operation no. 73 is a pure translation symaxes : the symmetry operation no. 74 is a 2_1-axis symaxes : the symmetry operation no. 75 is a 2-axis symaxes : the symmetry operation no. 76 is a 2_1-axis symplanes : the symmetry operation no. 77 is a g plane symspgr : the symmetry operation no. 78 is a -4 axis symplanes : the symmetry operation no. 79 is a mirror plane symspgr : the symmetry operation no. 80 is a -4 axis symaxes : the symmetry operation no. 81 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 82 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 83 is a 3-axis symaxes : the symmetry operation no. 84 is a 3-axis symplanes : the symmetry operation no. 85 is a g plane symspgr : the symmetry operation no. 86 is a -4 axis symspgr : the symmetry operation no. 87 is a -4 axis symplanes : the symmetry operation no. 88 is a g plane symaxes : the symmetry operation no. 89 is a 3, 3_1 or 3_2 axis symaxes : the symmetry operation no. 90 is a 3-axis symaxes : the symmetry operation no. 91 is a 3-axis symaxes : the symmetry operation no. 92 is a 3, 3_1 or 3_2 axis symplanes : the symmetry operation no. 93 is a g plane symplanes : the symmetry operation no. 94 is a g plane symspgr : the symmetry operation no. 95 is a -4 axis symspgr : the symmetry operation no. 96 is a -4 axis symspgr : spgroup= 216 F-4 3 m (=Td^2) getkgrid : length of smallest supercell vector (bohr)= 2.255540E+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= 2 and mkmem = 2, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 2 and mkqmem = 2, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 2 and mk1mem = 2, ground state wf handled in core. invars1m : enter jdtset= 2 ingeo : takes atomic coordinates from input array xcart symanal : COMMENT - The Bravais lattice determined only from the primitive vectors, bravais(1)= 7, is more symmetric than the real one, iholohedry= 3, obtained by taking into account the atomic positions. symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 2-axis symplanes : the symmetry operation no. 3 is a mirror plane symplanes : the symmetry operation no. 4 is a mirror plane symspgr : the symmetry operation no. 5 is a pure translation symaxes : the symmetry operation no. 6 is a 2_1-axis symplanes : the symmetry operation no. 7 is a g plane symplanes : the symmetry operation no. 8 is a g plane symspgr : the symmetry operation no. 9 is a pure translation symaxes : the symmetry operation no. 10 is a 2_1-axis symplanes : the symmetry operation no. 11 is a g plane symplanes : the symmetry operation no. 12 is a g plane symspgr : the symmetry operation no. 13 is a pure translation symaxes : the symmetry operation no. 14 is a 2-axis symplanes : the symmetry operation no. 15 is a g plane symplanes : the symmetry operation no. 16 is a mirror plane symspgr : WARNING - Could not find the space group. This often happens when the user selects a restricted set of symmetries in the input file, instead of letting the code automatically find symmetries. getkgrid : length of smallest supercell vector (bohr)= 2.255540E+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= 6 and mkmem = 6, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 6 and mkqmem = 6, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 6 and mk1mem = 6, ground state wf handled in core. invars1m : enter jdtset= 3 ingeo : takes atomic coordinates from input array xcart symanal : COMMENT - The Bravais lattice determined only from the primitive vectors, bravais(1)= 7, is more symmetric than the real one, iholohedry= 3, obtained by taking into account the atomic positions. symspgr : the symmetry operation no. 1 is the identity symaxes : the symmetry operation no. 2 is a 2-axis symplanes : the symmetry operation no. 3 is a mirror plane symplanes : the symmetry operation no. 4 is a mirror plane symspgr : the symmetry operation no. 5 is a pure translation symaxes : the symmetry operation no. 6 is a 2_1-axis symplanes : the symmetry operation no. 7 is a g plane symplanes : the symmetry operation no. 8 is a g plane symspgr : the symmetry operation no. 9 is a pure translation symaxes : the symmetry operation no. 10 is a 2_1-axis symplanes : the symmetry operation no. 11 is a g plane symplanes : the symmetry operation no. 12 is a g plane symspgr : the symmetry operation no. 13 is a pure translation symaxes : the symmetry operation no. 14 is a 2-axis symplanes : the symmetry operation no. 15 is a g plane symplanes : the symmetry operation no. 16 is a mirror plane symspgr : WARNING - Could not find the space group. This often happens when the user selects a restricted set of symmetries in the input file, instead of letting the code automatically find symmetries. getkgrid : length of smallest supercell vector (bohr)= 2.255540E+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= 6 and mkmem = 6, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 6 and mkqmem = 6, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 6 and mk1mem = 6, ground state wf handled in core. DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic) invars2: take the default value of fband= 1.25000000E-01 getkgrid : length of smallest supercell vector (bohr)= 2.255540E+01 Simple Lattice Grid symkpt : found identity, with number 1 inkpts : istwfk preprocessed, gives following first values (max. 6): 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 For input ecut= 2.400000E+01 best grid ngfft= 36 36 36 max ecut= 2.514223E+01 getng: value of mgfft= 36 and nfft= 46656 getng: values of ngfft(4),ngfft(5),ngfft(6) 37 37 36 getmpw: optimal value of mpw= 2008 iofn2 : 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 1. intxc = 0 ionmov = 0 iscf = 5 ixc = 11 lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1 P mgfft = 36 mkmem = 2 mpssoang= 4 mpw = 2008 mqgrid = 1201 natom = 2 nfft = 46656 nkpt = 2 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 13.239 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.615 Mbytes ; DEN or POT disk file : 0.358 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 3.5616 MBytes. memana : allocated an array of 3.562 Mbytes, for testing purposes. memana : allocated 13.239 Mbytes, for testing purposes. The job will continue. DATASET 2 : the space group has not been recognized invars2: take the default value of fband= 1.25000000E-01 getkgrid : length of smallest supercell vector (bohr)= 2.255540E+01 Simple Lattice Grid symkpt : found identity, with number 1 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 For input ecut= 2.400000E+01 best grid ngfft= 36 36 36 max ecut= 2.514223E+01 getng: value of mgfft= 36 and nfft= 46656 getng: values of ngfft(4),ngfft(5),ngfft(6) 37 37 36 getmpw: optimal value of mpw= 2008 iofn2 : 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 2. intxc = 0 ionmov = 0 iscf = 5 ixc = 11 lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1 P mgfft = 36 mkmem = 6 mpssoang= 4 mpw = 2008 mqgrid = 1201 natom = 2 nfft = 46656 nkpt = 6 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 14.557 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 1.840 Mbytes ; DEN or POT disk file : 0.358 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 3.5616 MBytes. memana : allocated an array of 3.562 Mbytes, for testing purposes. memana : allocated 14.557 Mbytes, for testing purposes. The job will continue. DATASET 3 : the space group has not been recognized invars2: take the default value of fband= 1.25000000E-01 getkgrid : length of smallest supercell vector (bohr)= 2.255540E+01 Simple Lattice Grid symkpt : found identity, with number 1 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 For input ecut= 2.400000E+01 best grid ngfft= 36 36 36 max ecut= 2.514223E+01 getng: value of mgfft= 36 and nfft= 46656 getng: values of ngfft(4),ngfft(5),ngfft(6) 37 37 36 getmpw: optimal value of mpw= 2008 iofn2 : 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 3. intxc = 0 ionmov = 0 iscf = 5 ixc = 11 lmnmax = 4 lnmax = 4 mband = 10 mffmem = 1 P mgfft = 36 mkmem = 6 mpssoang= 4 mpw = 2008 mqgrid = 1201 natom = 2 nfft = 46656 nkpt = 6 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 14.557 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 1.840 Mbytes ; DEN or POT disk file : 0.358 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 3.5616 MBytes. memana : allocated an array of 3.562 Mbytes, for testing purposes. memana : allocated 14.557 Mbytes, for testing purposes. The job will continue. -outvars: echo values of preprocessed input variables -------- acell 1.1277698501E+01 1.1277698501E+01 1.1277698501E+01 Bohr amu 3.09737620E+01 1.14820000E+02 berryopt -1 diemac 1.20000000E+01 ecut 2.40000000E+01 Hartree ixc 11 jdtset 1 2 3 kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 kptrlen 2.25553970E+01 kptopt 1 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 P mkmem1 2 P mkmem2 6 P mkmem3 6 natom 2 nband1 10 nband2 10 nband3 10 ndtset 3 ngfft 36 36 36 nkpt1 2 nkpt2 6 nkpt3 6 nstep 20 nsym1 24 nsym2 4 nsym3 4 ntypat 2 occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup1 216 spgroup2 0 spgroup3 0 symafm1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm2 1 1 1 1 symafm3 1 1 1 1 symrel1 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 -1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1 1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0 1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1 0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 toldfe 1.00000000E-06 Hartree typat 1 2 wtk1 0.75000 0.25000 wtk2 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500 wtk3 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500 xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4919752592E+00 1.4919752592E+00 1.4919752592E+00 xangst2 5.2917721080E-03 0.0000000000E+00 0.0000000000E+00 1.4919752592E+00 1.4919752592E+00 1.4919752592E+00 xangst3 -5.2917721080E-03 0.0000000000E+00 0.0000000000E+00 1.4919752592E+00 1.4919752592E+00 1.4919752592E+00 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.8194246252E+00 2.8194246252E+00 2.8194246252E+00 xcart2 1.0000000000E-02 0.0000000000E+00 0.0000000000E+00 2.8194246252E+00 2.8194246252E+00 2.8194246252E+00 xcart3 -1.0000000000E-02 0.0000000000E+00 0.0000000000E+00 2.8194246252E+00 2.8194246252E+00 2.8194246252E+00 xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred2 -8.8670574046E-04 8.8670574046E-04 8.8670574046E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred3 8.8670574046E-04 -8.8670574046E-04 -8.8670574046E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 15.00000 49.00000 ================================================================================ chkinp: machine precision is 2.2204460492503131E-16 chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. ================================================================================ == DATASET 1 ================================================================== iofn2 : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. Unit cell volume ucvol= 3.5859270E+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= 36 36 36 ecut(hartree)= 24.000 => boxcut(ratio)= 2.04704 - pspatm: opening atomic psp file 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 - pspatm: opening atomic psp file 49-In-4d.GGA.fhi indium, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996), l= 0 local 49.00000 13.00000 11001 znucl, zion, pspdat 6 11 3 0 547 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg 1.024700 amesh (Hamman grid) pspatm: epsatm= 79.60667622 --- l ekb(1:nproj) --> 1 0.368640 2 -7.380927 3 -3.868381 pspatm: atomic psp has been read and splines computed 1.45577719E+03 ecore*ucvol(ha*bohr**3) wfconv: 10 bands initialized randomly with npw= 2008, for ikpt= 1 wfconv: 10 bands initialized randomly with npw= 2000, for ikpt= 2 setup2: Arith. and geom. avg. npw (full set) are 2006.000 2005.997 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 getkgrid : length of smallest supercell vector (bohr)= 2.255540E+01 Simple Lattice Grid getkgrid : length of smallest supercell vector (bohr)= 2.255540E+01 Simple Lattice Grid initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 initro : for itypat= 1, take decay length= 1.0000, initro : indeed, coreel= 10.0000, nval= 5 and densty= 0.0000E+00. initro : for itypat= 2, take decay length= 0.7000, initro : indeed, coreel= 36.0000, nval= 13 and densty= 0.0000E+00. ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36 ecut(hartree)= 24.000 => boxcut(ratio)= 2.04704 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= -0.25000 0.50000 0.00000 band residuals: res: 2.45E-01 1.62E-01 2.72E-01 1.48E-01 1.70E-01 2.58E-01 2.27E-01 2.68E-01 res: 4.04E-01 2.55E-01 ene: -6.10E-01 -5.49E-01 -3.53E-01 -3.00E-01 -1.49E-01 -5.47E-02 -6.64E-03 9.18E-02 ene: 1.84E-01 3.15E-01 res: 3.16E-03 3.77E-03 2.15E-02 4.25E-02 1.10E-01 5.77E-02 8.92E-03 7.98E-02 res: 1.11E-01 5.90E-02 ene: -6.88E-01 -6.87E-01 -6.81E-01 -6.46E-01 -5.26E-01 -3.73E-01 -1.64E-01 -7.88E-02 ene: 1.02E-02 2.20E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.8786E-01 -6.8664E-01 -6.8064E-01 -6.4577E-01 -5.2577E-01 -3.7331E-01 -1.6421E-01 -7.8815E-02 1.0168E-02 2.2025E-01 Non-SCF iterations; k pt # 2 k= -0.25000 0.00000 0.00000 band residuals: res: 2.92E-01 2.47E-01 1.72E-01 2.39E-01 2.51E-01 1.90E-01 2.40E-01 2.88E-01 res: 2.55E-01 3.67E-01 ene: -5.86E-01 -4.86E-01 -4.37E-01 -2.94E-01 -8.14E-02 -5.19E-03 4.50E-02 9.77E-02 ene: 1.90E-01 2.73E-01 res: 2.73E-03 1.06E-02 1.42E-02 4.62E-02 1.31E-01 1.37E-01 9.79E-02 6.05E-02 res: 9.89E-02 9.06E-02 ene: -6.89E-01 -6.87E-01 -6.83E-01 -6.56E-01 -5.80E-01 -4.00E-01 -9.77E-02 -3.73E-02 ene: -1.15E-03 1.34E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.8933E-01 -6.8661E-01 -6.8275E-01 -6.5608E-01 -5.7992E-01 -3.9980E-01 -9.7673E-02 -3.7250E-02 -1.1467E-03 1.3440E-01 ,Min el dens= 9.8326E-04 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.9779E-01 el/bohr^3 at reduced coord. 0.2500 0.2778 0.3333 ETOT 1 -60.766977695139 -6.077E+01 1.367E-01 6.044E+02 0.000E+00 0.000E+00 scprqt: = -3.1458446E-01 hartree scfcge: scfcge:istep-iline_cge-ilinmin lambda etot resid scfcge: actual 1-0-0 0.0000E+00 -6.076697769514E+01 2.5414E+02 ITER STEP NUMBER 2 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 2.34E-04 1.79E-04 4.50E-04 1.46E-03 1.70E-02 3.23E-03 3.75E-03 1.39E-03 res: 9.01E-03 1.21E-02 ene: -5.65E-01 -5.62E-01 -5.62E-01 -5.60E-01 -5.54E-01 -3.00E-01 -1.65E-01 -5.78E-02 ene: -2.07E-02 1.26E-01 res: 2.51E-06 8.95E-07 1.28E-06 7.63E-07 4.93E-05 4.44E-06 2.07E-05 2.56E-06 res: 1.49E-05 3.01E-04 ene: -5.65E-01 -5.62E-01 -5.62E-01 -5.60E-01 -5.59E-01 -3.00E-01 -1.66E-01 -5.80E-02 ene: -2.14E-02 1.23E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.6503E-01 -5.6190E-01 -5.6165E-01 -5.6013E-01 -5.5928E-01 -2.9996E-01 -1.6612E-01 -5.7951E-02 -2.1443E-02 1.2306E-01 Non-SCF iterations; k pt # 2 k= -0.25000 0.00000 0.00000 band residuals: res: 2.25E-04 3.01E-04 2.89E-04 1.19E-03 5.31E-03 4.27E-03 3.55E-03 1.42E-03 res: 3.05E-03 6.97E-03 ene: -5.64E-01 -5.63E-01 -5.63E-01 -5.60E-01 -5.59E-01 -3.46E-01 -9.03E-02 2.30E-02 ene: 2.32E-02 8.80E-02 res: 1.63E-06 7.38E-07 1.66E-06 4.98E-07 1.08E-05 2.44E-05 1.89E-05 3.80E-06 res: 1.19E-05 3.63E-05 ene: -5.64E-01 -5.63E-01 -5.63E-01 -5.60E-01 -5.60E-01 -3.48E-01 -9.17E-02 2.28E-02 ene: 2.28E-02 8.71E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.6394E-01 -5.6280E-01 -5.6280E-01 -5.5962E-01 -5.5962E-01 -3.4790E-01 -9.1713E-02 2.2786E-02 2.2787E-02 8.7141E-02 ,Min el dens= 1.6128E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.8707E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 2 -61.561499342199 -7.945E-01 3.014E-04 1.385E+02 0.000E+00 0.000E+00 scprqt: = -3.2655865E-01 hartree findmin : lambda_predict 6.8923E-01 etotal_predict -6.1584134934E+01 scfcge: actual 2-0-1 1.0000E+00 -6.156149934220E+01 5.2937E+01 scfcge: predict 6.8923E-01 not close enough => continue minim. ITER STEP NUMBER 3 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 2.04E-05 1.64E-05 8.22E-06 1.84E-05 3.33E-06 2.44E-04 1.22E-04 6.71E-05 res: 1.15E-05 4.70E-04 ene: -6.13E-01 -6.10E-01 -6.10E-01 -6.08E-01 -6.08E-01 -3.37E-01 -1.83E-01 -8.03E-02 ene: -4.75E-02 1.04E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.1305E-01 -6.1026E-01 -6.1007E-01 -6.0821E-01 -6.0751E-01 -3.3669E-01 -1.8346E-01 -8.0254E-02 -4.7484E-02 1.0415E-01 Non-SCF iterations; k pt # 2 k= -0.25000 0.00000 0.00000 band residuals: res: 1.84E-05 2.11E-05 2.11E-05 2.92E-06 2.99E-06 4.17E-04 1.97E-04 3.51E-05 res: 3.50E-05 3.21E-04 ene: -6.12E-01 -6.11E-01 -6.11E-01 -6.08E-01 -6.08E-01 -3.78E-01 -1.15E-01 -8.32E-03 ene: -8.32E-03 6.55E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.1207E-01 -6.1106E-01 -6.1106E-01 -6.0777E-01 -6.0777E-01 -3.7832E-01 -1.1542E-01 -8.3176E-03 -8.3174E-03 6.5504E-02 ,Min el dens= 1.2973E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 1.0050E+00 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 3 -61.567365852879 -5.867E-03 4.701E-04 1.191E+02 0.000E+00 0.000E+00 scprqt: = -3.2179317E-01 hartree findmin : lambda_predict 8.0276E-01 etotal_predict -6.1570256955E+01 scfcge: actual 3-0-2 6.8923E-01 -6.156736585288E+01 5.4361E+01 scfcge: predict 8.0276E-01 not close enough => continue minim. ITER STEP NUMBER 4 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 2.28E-06 1.71E-06 1.11E-06 2.58E-06 4.16E-07 2.72E-05 1.48E-05 7.59E-06 res: 2.84E-06 4.09E-05 ene: -5.95E-01 -5.92E-01 -5.92E-01 -5.90E-01 -5.89E-01 -3.23E-01 -1.77E-01 -7.14E-02 ene: -3.73E-02 1.12E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.9503E-01 -5.9211E-01 -5.9190E-01 -5.9017E-01 -5.8942E-01 -3.2255E-01 -1.7669E-01 -7.1448E-02 -3.7294E-02 1.1166E-01 Non-SCF iterations; k pt # 2 k= -0.25000 0.00000 0.00000 band residuals: res: 2.33E-06 2.79E-06 2.80E-06 3.85E-07 4.45E-07 5.45E-05 2.49E-05 4.36E-06 res: 5.43E-06 4.00E-05 ene: -5.94E-01 -5.93E-01 -5.93E-01 -5.90E-01 -5.90E-01 -3.66E-01 -1.06E-01 3.73E-03 ene: 3.73E-03 7.39E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.9401E-01 -5.9295E-01 -5.9295E-01 -5.8970E-01 -5.8970E-01 -3.6647E-01 -1.0629E-01 3.7302E-03 3.7305E-03 7.3879E-02 ,Min el dens= 1.4092E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.9858E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 4 -61.569955445888 -2.590E-03 5.449E-05 1.089E+02 0.000E+00 0.000E+00 scprqt: = -3.2357277E-01 hartree findmin : lambda_predict 7.9695E-01 etotal_predict -6.1569962972E+01 scfcge: actual 4-0-3 8.0276E-01 -6.156995544589E+01 4.6625E+01 scfcge: predict 7.9695E-01 suff. close => next line, ilinear= 0 scfcge: scfcge: start 4-1-0 0.0000E+00 -6.156995544589E+01 4.6625E+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= -0.25000 0.50000 0.00000 band residuals: res: 5.17E-04 1.22E-04 1.18E-04 1.17E-04 1.31E-05 4.87E-04 2.66E-04 1.47E-04 res: 1.22E-04 4.13E-04 ene: -4.94E-01 -4.86E-01 -4.86E-01 -4.84E-01 -4.83E-01 -3.33E-01 -1.73E-01 -7.84E-02 ene: -4.60E-02 1.12E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.9367E-01 -4.8626E-01 -4.8586E-01 -4.8390E-01 -4.8261E-01 -3.3270E-01 -1.7269E-01 -7.8441E-02 -4.6033E-02 1.1155E-01 Non-SCF iterations; k pt # 2 k= -0.25000 0.00000 0.00000 band residuals: res: 3.59E-04 2.63E-04 2.63E-04 1.39E-05 1.40E-05 4.00E-04 3.74E-04 2.72E-04 res: 2.72E-04 3.28E-04 ene: -4.91E-01 -4.88E-01 -4.88E-01 -4.83E-01 -4.83E-01 -3.76E-01 -1.08E-01 -5.89E-03 ene: -5.89E-03 7.54E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.9075E-01 -4.8757E-01 -4.8757E-01 -4.8313E-01 -4.8313E-01 -3.7558E-01 -1.0797E-01 -5.8882E-03 -5.8879E-03 7.5439E-02 ,Min el dens= 1.5315E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.6636E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 5 -61.588555325824 -1.860E-02 5.167E-04 1.211E+01 0.000E+00 0.000E+00 scprqt: = -3.2501477E-01 hartree nlinear, ilinear 0 0 compute new search direction scfcge: actual 5-1-off 1.0000E+00 -6.158855532582E+01 4.2933E+00, end=2 ITER STEP NUMBER 6 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 6.22E-05 9.48E-06 8.35E-06 5.65E-06 6.12E-07 6.06E-05 1.77E-05 1.11E-05 res: 9.20E-06 2.96E-05 ene: -5.15E-01 -5.09E-01 -5.08E-01 -5.06E-01 -5.05E-01 -3.30E-01 -1.75E-01 -7.76E-02 ene: -4.44E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1450E-01 -5.0863E-01 -5.0827E-01 -5.0642E-01 -5.0527E-01 -3.3027E-01 -1.7471E-01 -7.7609E-02 -4.4423E-02 1.1029E-01 Non-SCF iterations; k pt # 2 k= -0.25000 0.00000 0.00000 band residuals: res: 4.23E-05 1.71E-05 1.72E-05 7.05E-07 8.16E-07 4.94E-05 2.73E-05 1.79E-05 res: 1.86E-05 2.82E-05 ene: -5.12E-01 -5.10E-01 -5.10E-01 -5.06E-01 -5.06E-01 -3.74E-01 -1.08E-01 -3.64E-03 ene: -3.64E-03 7.42E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1221E-01 -5.0982E-01 -5.0982E-01 -5.0573E-01 -5.0573E-01 -3.7364E-01 -1.0823E-01 -3.6418E-03 -3.6417E-03 7.4167E-02 ,Min el dens= 1.5298E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.7216E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 6 -61.590818970939 -2.264E-03 6.218E-05 3.169E+00 0.000E+00 0.000E+00 scprqt: = -3.2517516E-01 hartree findmin : lambda_predict 7.7410E-01 etotal_predict -6.1590819011E+01 scfcge: actual 6-1-1 7.7302E-01 -6.159081897094E+01 1.3899E+00 scfcge: predict 7.7410E-01 suff. close => next line, ilinear= 1 scfcge: scfcge: start 6-2-0 0.0000E+00 -6.159081897094E+01 1.3899E+00 ITER STEP NUMBER 7 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 6.75E-08 1.04E-07 7.60E-08 1.89E-08 1.14E-08 3.62E-07 6.00E-07 4.99E-07 res: 1.22E-07 1.16E-05 ene: -5.13E-01 -5.07E-01 -5.06E-01 -5.05E-01 -5.04E-01 -3.28E-01 -1.73E-01 -7.63E-02 ene: -4.28E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1266E-01 -5.0684E-01 -5.0647E-01 -5.0470E-01 -5.0354E-01 -3.2847E-01 -1.7299E-01 -7.6321E-02 -4.2752E-02 1.1079E-01 Non-SCF iterations; k pt # 2 k= -0.25000 0.00000 0.00000 band residuals: res: 7.29E-08 7.24E-08 7.26E-08 1.17E-08 1.09E-08 5.21E-07 4.93E-07 1.07E-07 res: 1.25E-07 1.17E-06 ene: -5.10E-01 -5.08E-01 -5.08E-01 -5.04E-01 -5.04E-01 -3.72E-01 -1.07E-01 -1.73E-03 ene: -1.73E-03 7.53E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 14 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1039E-01 -5.0802E-01 -5.0802E-01 -5.0401E-01 -5.0401E-01 -3.7192E-01 -1.0674E-01 -1.7258E-03 -1.7258E-03 7.5284E-02 ,Min el dens= 1.6307E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.7330E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 7 -61.591035843447 -2.169E-04 1.156E-05 6.880E-01 0.000E+00 0.000E+00 scprqt: = -3.2572505E-01 hartree nlinear, ilinear 1 1 compute new search direction energy CG update : after 2D interpolation, computation in the next plane scfcge: actual 7-2-off 8.7922E-01 -6.159103584345E+01 2.5467E-01, end=4 scfcge: ITER STEP NUMBER 8 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 1.73E-07 8.53E-08 1.78E-08 5.09E-08 6.63E-09 2.84E-07 3.53E-07 3.65E-07 res: 2.48E-08 5.30E-06 ene: -5.10E-01 -5.04E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.27E-01 -1.72E-01 -7.57E-02 ene: -4.18E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 15 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1006E-01 -5.0417E-01 -5.0379E-01 -5.0202E-01 -5.0085E-01 -3.2734E-01 -1.7210E-01 -7.5731E-02 -4.1850E-02 1.1071E-01 Non-SCF iterations; k pt # 2 k= -0.25000 0.00000 0.00000 band residuals: res: 1.18E-07 4.68E-08 4.68E-08 7.07E-09 7.19E-09 3.42E-07 2.99E-07 5.91E-08 res: 6.76E-08 7.82E-07 ene: -5.08E-01 -5.05E-01 -5.05E-01 -5.01E-01 -5.01E-01 -3.71E-01 -1.06E-01 -5.98E-04 ene: -5.98E-04 7.58E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 16 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0776E-01 -5.0535E-01 -5.0535E-01 -5.0132E-01 -5.0132E-01 -3.7095E-01 -1.0599E-01 -5.9787E-04 -5.9787E-04 7.5753E-02 ,Min el dens= 1.6427E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7303E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 8 -61.591087699241 -5.186E-05 5.301E-06 2.094E-02 0.000E+00 0.000E+00 scprqt: = -3.2620079E-01 hartree nlinear, ilinear 1 0 scfcge: actual 8-3-off 8.7922E-01 -6.159108769924E+01 1.0116E-02, end=1 ITER STEP NUMBER 9 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 1.70E-10 1.96E-10 9.95E-11 4.05E-10 6.84E-11 2.74E-09 2.79E-09 1.52E-09 res: 2.66E-10 2.40E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.03E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.62E-02 ene: -4.23E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 17 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1058E-01 -5.0469E-01 -5.0431E-01 -5.0253E-01 -5.0136E-01 -3.2783E-01 -1.7252E-01 -7.6171E-02 -4.2288E-02 1.1023E-01 Non-SCF iterations; k pt # 2 k= -0.25000 0.00000 0.00000 band residuals: res: 2.31E-10 2.29E-10 2.31E-10 9.92E-11 9.87E-11 4.88E-09 3.60E-09 6.04E-10 res: 6.62E-10 9.02E-09 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.06E-01 -1.05E-03 ene: -1.05E-03 7.53E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 18 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0828E-01 -5.0588E-01 -5.0588E-01 -5.0183E-01 -5.0183E-01 -3.7142E-01 -1.0644E-01 -1.0539E-03 -1.0539E-03 7.5297E-02 ,Min el dens= 1.6408E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7305E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 9 -61.591088407471 -7.082E-07 2.398E-08 5.501E-03 0.000E+00 0.000E+00 scprqt: = -3.2620306E-01 hartree nlinear, ilinear 1 0 compute new search direction scfcge: actual 9-3-off 8.7922E-01 -6.159108840747E+01 2.1804E-03, end=2 ITER STEP NUMBER 10 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 1.88E-11 1.98E-11 1.22E-11 4.07E-11 6.33E-12 2.46E-10 3.01E-10 1.59E-10 res: 1.36E-11 6.00E-09 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.03E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.62E-02 ene: -4.23E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 19 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1059E-01 -5.0471E-01 -5.0433E-01 -5.0254E-01 -5.0137E-01 -3.2783E-01 -1.7251E-01 -7.6160E-02 -4.2276E-02 1.1022E-01 Non-SCF iterations; k pt # 2 k= -0.25000 0.00000 0.00000 band residuals: res: 2.53E-11 2.52E-11 2.52E-11 9.38E-12 9.15E-12 4.43E-10 3.76E-10 5.97E-11 res: 5.43E-11 7.91E-10 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.06E-01 -1.05E-03 ene: -1.05E-03 7.53E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 20 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0830E-01 -5.0589E-01 -5.0589E-01 -5.0184E-01 -5.0184E-01 -3.7141E-01 -1.0644E-01 -1.0468E-03 -1.0468E-03 7.5302E-02 ,Min el dens= 1.6401E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7306E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 10 -61.591088472736 -6.527E-08 5.999E-09 3.030E-03 0.000E+00 0.000E+00 scprqt: = -3.2620485E-01 hartree At SCF step 10, etot is converged : for the second time, diff in etot= 6.527E-08 < toldfe= 1.000E-06 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04434 0.04434 0.04434 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Compute the electronic contribution to polarization istr polberry(istr) 1 -.522904877E+00 2 -.510217869E+00 3 -.545199174E+00 4 -.435677012E+00 5 -.510217869E+00 6 -.510217664E+00 7 -.545199151E+00 8 -.522904877E+00 9 -.545199129E+00 10 -.510217664E+00 11 -.510217569E+00 12 -.522904877E+00 13 -.545199129E+00 14 -.545199174E+00 15 -.545199151E+00 16 -.510217569E+00 total -.521055797E+00 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.000000000E+00 2 2 -.750000000E+00 total -7.500000000E-01 Summary of the results Electronic Berry phase -5.210557971E-01 Ionic phase -7.500000000E-01 Total phase -1.271055797E+00 Remapping in [-1,1] 7.289442029E-01 Polarization 1.323587602E-02 (a.u. of charge)/bohr^2 Polarization 7.572875036E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04434 -0.04434 0.04434 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Compute the electronic contribution to polarization istr polberry(istr) 1 -.510217869E+00 2 -.522904877E+00 3 -.545199151E+00 4 -.510217869E+00 5 -.545199174E+00 6 -.545199129E+00 7 -.435677012E+00 8 -.510217569E+00 9 -.522904877E+00 10 -.510217569E+00 11 -.510217664E+00 12 -.545199129E+00 13 -.545199174E+00 14 -.522904877E+00 15 -.545199151E+00 16 -.510217664E+00 total -.521055797E+00 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.000000000E+00 2 2 -.750000000E+00 total -7.500000000E-01 Summary of the results Electronic Berry phase -5.210557971E-01 Ionic phase -7.500000000E-01 Total phase -1.271055797E+00 Remapping in [-1,1] 7.289442029E-01 Polarization 1.323587602E-02 (a.u. of charge)/bohr^2 Polarization 7.572875036E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04434 0.04434 -0.04434 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Compute the electronic contribution to polarization istr polberry(istr) 1 -.545199151E+00 2 -.545199174E+00 3 -.510217869E+00 4 -.510217569E+00 5 -.545199174E+00 6 -.545199129E+00 7 -.545199151E+00 8 -.522904877E+00 9 -.510217664E+00 10 -.545199129E+00 11 -.510217569E+00 12 -.522904877E+00 13 -.510217664E+00 14 -.510217869E+00 15 -.522904877E+00 16 -.435677012E+00 total -.521055797E+00 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.000000000E+00 2 2 -.750000000E+00 total -7.500000000E-01 Summary of the results Electronic Berry phase -5.210557971E-01 Ionic phase -7.500000000E-01 Total phase -1.271055797E+00 Remapping in [-1,1] 7.289442029E-01 Polarization 1.323587602E-02 (a.u. of charge)/bohr^2 Polarization 7.572875036E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been fold into [-1, 1]) Electronic: -0.163871438E-01 -0.163871438E-01 -0.163871438E-01 Ionic: -0.235874121E-01 -0.235874121E-01 -0.235874121E-01 Total: 0.229252098E-01 0.229252098E-01 0.229252098E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been fold into [-1, 1]) Electronic: -0.937586539E+00 -0.937586539E+00 -0.937586539E+00 Ionic: -0.134954818E+01 -0.134954818E+01 -0.134954818E+01 Total: 0.131166043E+01 0.131166043E+01 0.131166043E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.82872625E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.82872625E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.82872625E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file InPo_DS1_WFK Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.82872625E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.82872625E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.82872625E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.3803E+00 GPa] - sigma(1 1)= 5.38029769E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.38029769E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.38029769E+00 sigma(2 1)= 0.00000000E+00 gstate : exiting ================================================================================ == DATASET 2 ================================================================== iofn2 : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. Unit cell volume ucvol= 3.5859270E+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= 36 36 36 ecut(hartree)= 24.000 => boxcut(ratio)= 2.04704 wfconv: 10 bands initialized randomly with npw= 2008, for ikpt= 1 wfconv: 10 bands initialized randomly with npw= 2008, for ikpt= 2 wfconv: 10 bands initialized randomly with npw= 2000, for ikpt= 3 wfconv: 10 bands initialized randomly with npw= 2008, for ikpt= 4 wfconv: 10 bands initialized randomly with npw= 2000, for ikpt= 5 wfconv: 10 bands initialized randomly with npw= 2008, for ikpt= 6 setup2: Arith. and geom. avg. npw (full set) are 2006.000 2005.997 symatm: atom number 1 is reached starting at atom 1 1 1 1 symatm: atom number 2 is reached starting at atom 2 2 2 2 getkgrid : length of smallest supercell vector (bohr)= 2.255540E+01 Simple Lattice Grid getkgrid : length of smallest supercell vector (bohr)= 2.255540E+01 Simple Lattice Grid initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 initro : for itypat= 1, take decay length= 1.0000, initro : indeed, coreel= 10.0000, nval= 5 and densty= 0.0000E+00. initro : for itypat= 2, take decay length= 0.7000, initro : indeed, coreel= 36.0000, nval= 13 and densty= 0.0000E+00. ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36 ecut(hartree)= 24.000 => boxcut(ratio)= 2.04704 ewald : nr and ng are 4 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= -0.25000 0.50000 0.00000 band residuals: res: 2.45E-01 1.62E-01 2.71E-01 1.48E-01 1.67E-01 2.61E-01 2.29E-01 2.64E-01 res: 4.02E-01 2.62E-01 ene: -6.09E-01 -5.48E-01 -3.57E-01 -3.00E-01 -1.50E-01 -5.40E-02 -6.94E-03 9.21E-02 ene: 1.82E-01 3.18E-01 res: 3.18E-03 3.71E-03 2.08E-02 4.16E-02 1.10E-01 5.92E-02 9.12E-03 6.10E-02 res: 1.17E-01 9.14E-02 ene: -6.88E-01 -6.87E-01 -6.81E-01 -6.49E-01 -5.23E-01 -3.72E-01 -1.60E-01 -8.71E-02 ene: 1.55E-02 2.21E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 21 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.8784E-01 -6.8669E-01 -6.8068E-01 -6.4907E-01 -5.2314E-01 -3.7218E-01 -1.6012E-01 -8.7149E-02 1.5495E-02 2.2057E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 1.90E-01 1.75E-01 2.59E-01 1.71E-01 2.16E-01 3.17E-01 1.96E-01 3.39E-01 res: 2.64E-01 1.67E-01 ene: -6.02E-01 -5.44E-01 -3.65E-01 -2.54E-01 -1.04E-01 -1.63E-02 5.09E-02 9.15E-02 ene: 2.33E-01 2.76E-01 res: 1.85E-03 6.27E-03 3.56E-02 2.94E-02 3.01E-01 3.70E-02 3.67E-02 1.44E-01 res: 8.29E-02 4.20E-02 ene: -6.89E-01 -6.87E-01 -6.74E-01 -6.25E-01 -5.44E-01 -3.91E-01 -1.59E-01 -8.10E-02 ene: -2.18E-03 1.20E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 22 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.8919E-01 -6.8705E-01 -6.7362E-01 -6.2525E-01 -5.4400E-01 -3.9123E-01 -1.5911E-01 -8.0963E-02 -2.1752E-03 1.1977E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 2.92E-01 2.48E-01 1.72E-01 2.38E-01 2.52E-01 1.89E-01 2.40E-01 2.90E-01 res: 2.57E-01 3.66E-01 ene: -5.87E-01 -4.85E-01 -4.37E-01 -2.94E-01 -8.25E-02 -5.67E-03 4.38E-02 9.68E-02 ene: 1.90E-01 2.73E-01 res: 2.70E-03 1.08E-02 1.39E-02 4.68E-02 1.29E-01 1.39E-01 9.57E-02 6.01E-02 res: 9.86E-02 9.24E-02 ene: -6.89E-01 -6.87E-01 -6.83E-01 -6.56E-01 -5.81E-01 -4.00E-01 -9.83E-02 -3.67E-02 ene: -1.06E-04 1.36E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 23 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.8934E-01 -6.8657E-01 -6.8282E-01 -6.5612E-01 -5.8063E-01 -4.0020E-01 -9.8345E-02 -3.6732E-02 -1.0632E-04 1.3628E-01 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 2.19E-01 1.71E-01 2.59E-01 1.49E-01 4.32E-01 2.56E-01 2.05E-01 3.27E-01 res: 3.16E-01 2.65E-01 ene: -6.22E-01 -5.83E-01 -4.94E-01 -2.69E-01 -1.15E-01 -6.30E-02 3.12E-02 1.09E-01 ene: 2.09E-01 2.36E-01 res: 1.47E-03 3.24E-03 8.88E-03 2.17E-02 4.61E-01 1.22E-01 1.18E-01 8.41E-02 res: 8.69E-02 8.37E-02 ene: -6.89E-01 -6.87E-01 -6.85E-01 -6.32E-01 -6.00E-01 -3.74E-01 -1.67E-01 -7.77E-02 ene: 2.06E-02 2.28E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 24 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.8923E-01 -6.8667E-01 -6.8470E-01 -6.3225E-01 -6.0028E-01 -3.7398E-01 -1.6744E-01 -7.7707E-02 2.0619E-02 2.2825E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 2.56E-01 1.82E-01 2.88E-01 1.91E-01 1.47E-01 3.47E-01 2.54E-01 2.03E-01 res: 3.82E-01 1.94E-01 ene: -5.92E-01 -5.63E-01 -3.92E-01 -2.69E-01 -1.58E-01 -5.00E-02 -2.01E-02 1.26E-01 ene: 2.13E-01 3.04E-01 res: 3.97E-03 3.71E-03 2.48E-02 2.23E-02 1.10E-01 3.13E-01 2.30E-02 2.09E-02 res: 4.31E-02 3.56E-02 ene: -6.90E-01 -6.86E-01 -6.83E-01 -6.72E-01 -5.87E-01 -4.19E-01 -1.33E-01 -4.47E-02 ene: -2.04E-02 9.65E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 25 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.8975E-01 -6.8617E-01 -6.8294E-01 -6.7247E-01 -5.8700E-01 -4.1933E-01 -1.3271E-01 -4.4657E-02 -2.0375E-02 9.6456E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 2.77E-01 1.75E-01 3.26E-01 1.20E-01 4.87E-01 1.93E-01 2.83E-01 4.59E-01 res: 2.59E-01 1.84E-01 ene: -6.10E-01 -5.60E-01 -4.99E-01 -2.51E-01 -1.53E-01 -8.19E-02 -1.65E-02 5.24E-02 ene: 2.14E-01 2.87E-01 res: 2.08E-03 4.12E-03 7.19E-03 2.72E-02 1.68E-01 1.03E-01 1.52E-01 3.47E-02 res: 5.63E-02 3.79E-02 ene: -6.89E-01 -6.87E-01 -6.85E-01 -6.44E-01 -5.33E-01 -3.68E-01 -1.78E-01 -9.46E-02 ene: -5.05E-02 1.41E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 26 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.8929E-01 -6.8661E-01 -6.8520E-01 -6.4443E-01 -5.3332E-01 -3.6765E-01 -1.7823E-01 -9.4638E-02 -5.0518E-02 1.4059E-01 ,Min el dens= 1.6695E-03 el/bohr^3 at reduced coord. 0.5278 0.4722 0.4722 ,Max el dens= 1.0103E+00 el/bohr^3 at reduced coord. 0.3611 0.2222 0.2500 ETOT 1 -60.853231068494 -6.085E+01 4.611E-01 5.785E+02 3.051E-02 3.051E-02 scprqt: = -3.1865802E-01 hartree scfcge: scfcge:istep-iline_cge-ilinmin lambda etot resid scfcge: actual 1-0-0 0.0000E+00 -6.085323106849E+01 2.4808E+02 ITER STEP NUMBER 2 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 2.47E-04 2.01E-04 5.21E-04 1.32E-03 1.71E-02 3.25E-03 4.39E-03 9.61E-04 res: 9.32E-03 1.51E-02 ene: -5.60E-01 -5.57E-01 -5.56E-01 -5.55E-01 -5.48E-01 -3.08E-01 -1.69E-01 -6.33E-02 ene: -2.71E-02 1.22E-01 res: 2.92E-06 6.07E-07 1.71E-06 1.38E-06 5.64E-05 4.71E-06 3.79E-05 3.97E-06 res: 1.76E-05 3.55E-04 ene: -5.60E-01 -5.57E-01 -5.57E-01 -5.55E-01 -5.54E-01 -3.09E-01 -1.71E-01 -6.36E-02 ene: -2.80E-02 1.18E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 27 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.6030E-01 -5.5716E-01 -5.5671E-01 -5.5509E-01 -5.5387E-01 -3.0852E-01 -1.7114E-01 -6.3577E-02 -2.7960E-02 1.1811E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 2.42E-04 2.34E-04 4.33E-04 2.84E-03 5.01E-03 1.14E-03 3.48E-03 1.11E-03 res: 4.58E-03 5.30E-03 ene: -5.60E-01 -5.57E-01 -5.57E-01 -5.55E-01 -5.54E-01 -3.08E-01 -1.69E-01 -6.42E-02 ene: -2.77E-02 1.20E-01 res: 1.18E-06 1.51E-06 3.42E-06 2.00E-06 8.52E-06 5.30E-06 1.42E-05 1.94E-06 res: 7.03E-06 1.20E-04 ene: -5.60E-01 -5.57E-01 -5.57E-01 -5.55E-01 -5.54E-01 -3.09E-01 -1.70E-01 -6.43E-02 ene: -2.80E-02 1.18E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 28 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.6034E-01 -5.5696E-01 -5.5664E-01 -5.5511E-01 -5.5406E-01 -3.0881E-01 -1.7031E-01 -6.4310E-02 -2.8042E-02 1.1825E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 2.78E-04 3.44E-04 3.09E-04 1.22E-03 5.21E-03 3.90E-03 3.39E-03 1.47E-03 res: 3.02E-03 7.09E-03 ene: -5.59E-01 -5.58E-01 -5.58E-01 -5.55E-01 -5.54E-01 -3.54E-01 -9.59E-02 1.40E-02 ene: 1.61E-02 8.29E-02 res: 1.74E-06 1.15E-06 1.28E-06 1.19E-06 1.04E-05 2.30E-05 1.85E-05 5.98E-06 res: 9.61E-06 3.83E-05 ene: -5.59E-01 -5.58E-01 -5.58E-01 -5.55E-01 -5.54E-01 -3.56E-01 -9.73E-02 1.37E-02 ene: 1.58E-02 8.20E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 29 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.5923E-01 -5.5793E-01 -5.5768E-01 -5.5464E-01 -5.5434E-01 -3.5557E-01 -9.7272E-02 1.3660E-02 1.5781E-02 8.1968E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 1.51E-04 2.87E-04 2.48E-04 3.55E-03 5.60E-03 1.80E-03 1.77E-03 1.48E-03 res: 7.13E-03 2.08E-02 ene: -5.60E-01 -5.57E-01 -5.56E-01 -5.55E-01 -5.53E-01 -3.08E-01 -1.69E-01 -6.32E-02 ene: -2.19E-02 1.53E-01 res: 5.93E-06 1.31E-06 7.15E-06 1.08E-06 1.81E-05 1.35E-05 2.43E-05 6.89E-06 res: 1.23E-04 2.71E-03 ene: -5.61E-01 -5.57E-01 -5.56E-01 -5.55E-01 -5.54E-01 -3.09E-01 -1.70E-01 -6.35E-02 ene: -2.94E-02 1.20E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 30 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.6051E-01 -5.5692E-01 -5.5647E-01 -5.5490E-01 -5.5429E-01 -3.0886E-01 -1.7017E-01 -6.3462E-02 -2.9398E-02 1.1964E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 2.84E-04 1.49E-04 2.46E-04 8.79E-04 3.04E-03 4.03E-03 1.79E-03 8.57E-04 res: 1.90E-03 3.94E-03 ene: -5.59E-01 -5.58E-01 -5.58E-01 -5.55E-01 -5.54E-01 -3.55E-01 -9.81E-02 1.54E-02 ene: 1.59E-02 8.21E-02 res: 2.99E-07 1.33E-06 3.24E-06 8.97E-07 7.23E-07 1.04E-05 8.37E-07 2.57E-06 res: 2.75E-06 1.74E-05 ene: -5.59E-01 -5.58E-01 -5.58E-01 -5.55E-01 -5.54E-01 -3.55E-01 -9.82E-02 1.53E-02 ene: 1.58E-02 8.17E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 31 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.5915E-01 -5.5800E-01 -5.5791E-01 -5.5465E-01 -5.5416E-01 -3.5543E-01 -9.8173E-02 1.5254E-02 1.5810E-02 8.1731E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 1.82E-04 1.36E-04 1.82E-04 1.87E-03 4.71E-03 1.75E-03 1.63E-03 1.37E-03 res: 1.52E-03 8.41E-03 ene: -5.60E-01 -5.57E-01 -5.56E-01 -5.55E-01 -5.54E-01 -3.09E-01 -1.70E-01 -6.37E-02 ene: -2.71E-02 1.23E-01 res: 2.54E-06 8.87E-07 5.43E-06 1.44E-06 2.09E-06 1.30E-06 1.23E-05 1.38E-05 res: 8.80E-06 3.42E-04 ene: -5.61E-01 -5.57E-01 -5.57E-01 -5.55E-01 -5.54E-01 -3.09E-01 -1.71E-01 -6.44E-02 ene: -2.76E-02 1.19E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 32 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.6058E-01 -5.5685E-01 -5.5671E-01 -5.5469E-01 -5.5430E-01 -3.0859E-01 -1.7080E-01 -6.4422E-02 -2.7618E-02 1.1882E-01 ,Min el dens= 1.6398E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.8624E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 2 -61.571356143088 -7.181E-01 2.707E-03 9.559E+01 2.769E-02 2.811E-03 scprqt: = -3.2601168E-01 hartree findmin : lambda_predict 7.3866E-01 etotal_predict -6.1584259898E+01 scfcge: actual 2-0-1 1.0000E+00 -6.157135614309E+01 3.6712E+01 scfcge: predict 7.3866E-01 not close enough => continue minim. ITER STEP NUMBER 3 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 1.95E-05 1.31E-05 9.28E-06 1.45E-05 3.21E-06 1.51E-04 7.27E-05 4.26E-05 res: 9.89E-06 3.27E-04 ene: -6.00E-01 -5.97E-01 -5.97E-01 -5.95E-01 -5.94E-01 -3.36E-01 -1.83E-01 -7.94E-02 ene: -4.67E-02 1.05E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 33 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.0012E-01 -5.9728E-01 -5.9695E-01 -5.9507E-01 -5.9410E-01 -3.3579E-01 -1.8272E-01 -7.9366E-02 -4.6650E-02 1.0514E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 1.97E-05 1.27E-05 8.72E-06 1.45E-05 2.90E-06 1.51E-04 7.39E-05 4.48E-05 res: 9.95E-06 2.49E-04 ene: -6.00E-01 -5.97E-01 -5.97E-01 -5.95E-01 -5.94E-01 -3.36E-01 -1.82E-01 -7.99E-02 ene: -4.67E-02 1.05E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 34 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.0015E-01 -5.9714E-01 -5.9688E-01 -5.9509E-01 -5.9421E-01 -3.3594E-01 -1.8223E-01 -7.9858E-02 -4.6730E-02 1.0533E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 1.74E-05 1.81E-05 2.13E-05 2.32E-06 2.72E-06 2.61E-04 1.21E-04 2.96E-05 res: 2.71E-05 2.03E-04 ene: -5.99E-01 -5.98E-01 -5.98E-01 -5.95E-01 -5.94E-01 -3.78E-01 -1.14E-01 -8.65E-03 ene: -7.07E-03 6.69E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 35 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.9916E-01 -5.9802E-01 -5.9779E-01 -5.9467E-01 -5.9445E-01 -3.7770E-01 -1.1417E-01 -8.6523E-03 -7.0720E-03 6.6890E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 1.81E-05 1.10E-05 9.26E-06 1.85E-05 2.23E-06 1.49E-04 7.86E-05 4.45E-05 res: 1.18E-05 2.15E-04 ene: -6.00E-01 -5.97E-01 -5.97E-01 -5.95E-01 -5.94E-01 -3.36E-01 -1.82E-01 -7.93E-02 ene: -4.78E-02 1.05E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 36 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.0028E-01 -5.9713E-01 -5.9674E-01 -5.9493E-01 -5.9439E-01 -3.3598E-01 -1.8209E-01 -7.9262E-02 -4.7765E-02 1.0530E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 1.71E-05 2.01E-05 1.85E-05 2.54E-06 2.73E-06 2.55E-04 1.25E-04 2.90E-05 res: 2.62E-05 1.91E-04 ene: -5.99E-01 -5.98E-01 -5.98E-01 -5.95E-01 -5.94E-01 -3.78E-01 -1.15E-01 -7.42E-03 ene: -7.07E-03 6.66E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 37 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.9907E-01 -5.9805E-01 -5.9801E-01 -5.9467E-01 -5.9432E-01 -3.7762E-01 -1.1478E-01 -7.4240E-03 -7.0667E-03 6.6612E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 2.05E-05 1.40E-05 7.09E-06 1.28E-05 2.00E-06 1.43E-04 7.40E-05 4.48E-05 res: 8.76E-06 2.52E-04 ene: -6.00E-01 -5.97E-01 -5.97E-01 -5.95E-01 -5.94E-01 -3.36E-01 -1.82E-01 -8.00E-02 ene: -4.64E-02 1.06E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 38 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -6.0032E-01 -5.9704E-01 -5.9696E-01 -5.9479E-01 -5.9439E-01 -3.3584E-01 -1.8246E-01 -7.9973E-02 -4.6414E-02 1.0556E-01 ,Min el dens= 1.3542E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 1.0017E+00 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 3 -61.572831222596 -1.475E-03 3.273E-04 9.417E+01 2.729E-03 8.198E-05 scprqt: = -3.2209280E-01 hartree findmin : lambda_predict 8.5586E-01 etotal_predict -6.1575673943E+01 scfcge: actual 3-0-2 7.3866E-01 -6.157283122260E+01 4.2200E+01 scfcge: predict 8.5586E-01 not close enough => continue minim. ITER STEP NUMBER 4 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 3.38E-06 2.13E-06 1.69E-06 3.02E-06 4.91E-07 2.61E-05 1.36E-05 7.53E-06 res: 2.05E-06 4.25E-05 ene: -5.82E-01 -5.79E-01 -5.78E-01 -5.76E-01 -5.75E-01 -3.23E-01 -1.77E-01 -7.15E-02 ene: -3.75E-02 1.12E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 39 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.8156E-01 -5.7859E-01 -5.7821E-01 -5.7644E-01 -5.7537E-01 -3.2273E-01 -1.7688E-01 -7.1484E-02 -3.7460E-02 1.1171E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 3.44E-06 2.17E-06 1.67E-06 2.95E-06 5.72E-07 2.65E-05 1.36E-05 7.93E-06 res: 2.01E-06 4.18E-05 ene: -5.82E-01 -5.78E-01 -5.78E-01 -5.76E-01 -5.76E-01 -3.23E-01 -1.76E-01 -7.21E-02 ene: -3.75E-02 1.12E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 40 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.8160E-01 -5.7843E-01 -5.7814E-01 -5.7647E-01 -5.7551E-01 -3.2294E-01 -1.7623E-01 -7.2087E-02 -3.7540E-02 1.1192E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 3.21E-06 3.56E-06 4.17E-06 5.06E-07 5.76E-07 5.12E-05 2.33E-05 6.53E-06 res: 6.18E-06 3.85E-05 ene: -5.81E-01 -5.79E-01 -5.79E-01 -5.76E-01 -5.76E-01 -3.67E-01 -1.06E-01 2.16E-03 ene: 3.99E-03 7.43E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 41 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.8056E-01 -5.7935E-01 -5.7911E-01 -5.7603E-01 -5.7577E-01 -3.6693E-01 -1.0592E-01 2.1572E-03 3.9929E-03 7.4334E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 3.26E-06 1.90E-06 1.83E-06 3.48E-06 4.64E-07 2.73E-05 1.37E-05 8.07E-06 res: 2.20E-06 5.33E-05 ene: -5.82E-01 -5.78E-01 -5.78E-01 -5.76E-01 -5.76E-01 -3.23E-01 -1.76E-01 -7.14E-02 ene: -3.87E-02 1.12E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 42 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.8175E-01 -5.7840E-01 -5.7799E-01 -5.7628E-01 -5.7571E-01 -3.2299E-01 -1.7609E-01 -7.1373E-02 -3.8734E-02 1.1181E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 3.26E-06 4.04E-06 3.53E-06 6.01E-07 5.41E-07 5.01E-05 2.39E-05 6.43E-06 res: 5.08E-06 3.63E-05 ene: -5.80E-01 -5.79E-01 -5.79E-01 -5.76E-01 -5.76E-01 -3.67E-01 -1.07E-01 3.56E-03 ene: 4.01E-03 7.41E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 43 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.8047E-01 -5.7939E-01 -5.7933E-01 -5.7603E-01 -5.7562E-01 -3.6682E-01 -1.0666E-01 3.5577E-03 4.0084E-03 7.4077E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 3.59E-06 2.36E-06 1.32E-06 2.62E-06 4.10E-07 2.55E-05 1.35E-05 7.89E-06 res: 3.30E-06 4.30E-05 ene: -5.82E-01 -5.78E-01 -5.78E-01 -5.76E-01 -5.76E-01 -3.23E-01 -1.77E-01 -7.22E-02 ene: -3.72E-02 1.12E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 44 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.8180E-01 -5.7832E-01 -5.7822E-01 -5.7611E-01 -5.7572E-01 -3.2279E-01 -1.7657E-01 -7.2204E-02 -3.7172E-02 1.1226E-01 ,Min el dens= 1.4812E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.9483E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 4 -61.575498877320 -2.668E-03 5.331E-05 8.279E+01 1.865E-03 1.947E-03 scprqt: = -3.2388470E-01 hartree findmin : lambda_predict 8.5242E-01 etotal_predict -6.1575501312E+01 scfcge: actual 4-0-3 8.5586E-01 -6.157549887732E+01 3.4586E+01 scfcge: predict 8.5242E-01 suff. close => next line, ilinear= 0 scfcge: scfcge: start 4-1-0 0.0000E+00 -6.157549887732E+01 3.4586E+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= -0.25000 0.50000 0.00000 band residuals: res: 4.08E-04 9.48E-05 9.88E-05 8.69E-05 1.45E-05 3.81E-04 2.12E-04 1.14E-04 res: 9.13E-05 3.19E-04 ene: -4.97E-01 -4.89E-01 -4.89E-01 -4.87E-01 -4.86E-01 -3.32E-01 -1.72E-01 -7.84E-02 ene: -4.55E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 45 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.9656E-01 -4.8945E-01 -4.8904E-01 -4.8712E-01 -4.8584E-01 -3.3231E-01 -1.7233E-01 -7.8375E-02 -4.5469E-02 1.1133E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 4.08E-04 9.47E-05 8.98E-05 8.63E-05 1.86E-05 3.96E-04 2.20E-04 1.13E-04 res: 9.20E-05 3.20E-04 ene: -4.97E-01 -4.89E-01 -4.89E-01 -4.87E-01 -4.86E-01 -3.32E-01 -1.73E-01 -7.79E-02 ene: -4.56E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 46 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.9659E-01 -4.8943E-01 -4.8904E-01 -4.8711E-01 -4.8583E-01 -3.3213E-01 -1.7303E-01 -7.7859E-02 -4.5574E-02 1.1146E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 2.86E-04 2.04E-04 1.79E-04 1.06E-05 2.12E-05 3.40E-04 3.01E-04 1.80E-04 res: 2.10E-04 2.82E-04 ene: -4.94E-01 -4.91E-01 -4.91E-01 -4.86E-01 -4.86E-01 -3.75E-01 -1.08E-01 -5.50E-03 ene: -5.03E-03 7.57E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 47 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.9379E-01 -4.9074E-01 -4.9068E-01 -4.8636E-01 -4.8633E-01 -3.7508E-01 -1.0810E-01 -5.4972E-03 -5.0309E-03 7.5655E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 4.05E-04 9.52E-05 7.90E-05 1.05E-04 9.15E-06 4.08E-04 2.30E-04 1.24E-04 res: 7.61E-05 3.47E-04 ene: -4.97E-01 -4.89E-01 -4.89E-01 -4.87E-01 -4.86E-01 -3.32E-01 -1.73E-01 -7.83E-02 ene: -4.53E-02 1.12E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 48 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.9659E-01 -4.8947E-01 -4.8900E-01 -4.8710E-01 -4.8586E-01 -3.3214E-01 -1.7291E-01 -7.8269E-02 -4.5346E-02 1.1182E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 2.78E-04 1.92E-04 2.19E-04 1.10E-05 1.71E-05 3.17E-04 2.90E-04 1.96E-04 res: 2.20E-04 2.54E-04 ene: -4.94E-01 -4.91E-01 -4.91E-01 -4.86E-01 -4.86E-01 -3.75E-01 -1.08E-01 -5.60E-03 ene: -5.08E-03 7.51E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 49 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.9373E-01 -4.9076E-01 -4.9072E-01 -4.8636E-01 -4.8634E-01 -3.7516E-01 -1.0752E-01 -5.6007E-03 -5.0777E-03 7.5117E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 4.09E-04 1.02E-04 1.06E-04 8.78E-05 1.01E-05 3.76E-04 2.07E-04 1.04E-04 res: 1.04E-04 3.24E-04 ene: -4.97E-01 -4.89E-01 -4.89E-01 -4.87E-01 -4.86E-01 -3.32E-01 -1.72E-01 -7.80E-02 ene: -4.57E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 50 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.9658E-01 -4.8940E-01 -4.8908E-01 -4.8710E-01 -4.8586E-01 -3.3231E-01 -1.7242E-01 -7.7963E-02 -4.5738E-02 1.1097E-01 ,Min el dens= 1.5636E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.6894E-01 el/bohr^3 at reduced coord. 0.3333 0.1389 0.2222 ETOT 5 -61.589152593223 -1.365E-02 4.089E-04 9.133E+00 6.189E-03 4.242E-03 scprqt: = -3.2511742E-01 hartree nlinear, ilinear 0 0 compute new search direction scfcge: actual 5-1-off 1.0000E+00 -6.158915259322E+01 3.2151E+00, end=2 ITER STEP NUMBER 6 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 4.18E-05 6.42E-06 5.62E-06 3.80E-06 4.49E-07 4.15E-05 1.38E-05 8.14E-06 res: 5.89E-06 2.29E-05 ene: -5.14E-01 -5.08E-01 -5.08E-01 -5.06E-01 -5.05E-01 -3.30E-01 -1.74E-01 -7.75E-02 ene: -4.40E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 51 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1405E-01 -5.0822E-01 -5.0786E-01 -5.0599E-01 -5.0477E-01 -3.3004E-01 -1.7442E-01 -7.7504E-02 -4.4038E-02 1.1025E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 4.22E-05 6.11E-06 5.62E-06 3.71E-06 4.16E-07 4.28E-05 1.42E-05 8.07E-06 res: 6.58E-06 2.23E-05 ene: -5.14E-01 -5.08E-01 -5.08E-01 -5.06E-01 -5.05E-01 -3.30E-01 -1.75E-01 -7.73E-02 ene: -4.41E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 52 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1407E-01 -5.0817E-01 -5.0782E-01 -5.0600E-01 -5.0481E-01 -3.2996E-01 -1.7476E-01 -7.7288E-02 -4.4139E-02 1.1039E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 2.90E-05 1.21E-05 9.88E-06 5.31E-07 5.40E-07 3.75E-05 2.10E-05 1.35E-05 res: 1.11E-05 2.38E-05 ene: -5.12E-01 -5.09E-01 -5.09E-01 -5.05E-01 -5.05E-01 -3.73E-01 -1.08E-01 -3.46E-03 ene: -3.33E-03 7.45E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 53 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1181E-01 -5.0939E-01 -5.0930E-01 -5.0533E-01 -5.0525E-01 -3.7340E-01 -1.0820E-01 -3.4572E-03 -3.3309E-03 7.4478E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 4.25E-05 6.98E-06 4.40E-06 3.57E-06 4.14E-07 4.39E-05 1.50E-05 8.97E-06 res: 4.75E-06 2.54E-05 ene: -5.14E-01 -5.08E-01 -5.08E-01 -5.06E-01 -5.05E-01 -3.30E-01 -1.75E-01 -7.74E-02 ene: -4.43E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 54 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1410E-01 -5.0819E-01 -5.0776E-01 -5.0595E-01 -5.0486E-01 -3.2998E-01 -1.7464E-01 -7.7401E-02 -4.4277E-02 1.1062E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 2.78E-05 1.30E-05 1.11E-05 4.86E-07 5.10E-07 3.54E-05 2.03E-05 1.41E-05 res: 1.24E-05 2.13E-05 ene: -5.12E-01 -5.09E-01 -5.09E-01 -5.05E-01 -5.05E-01 -3.73E-01 -1.08E-01 -3.41E-03 ene: -3.13E-03 7.40E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 55 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1175E-01 -5.0941E-01 -5.0941E-01 -5.0533E-01 -5.0520E-01 -3.7342E-01 -1.0796E-01 -3.4085E-03 -3.1286E-03 7.4016E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 4.20E-05 5.79E-06 6.74E-06 4.08E-06 3.85E-07 4.12E-05 1.35E-05 7.29E-06 res: 7.41E-06 2.18E-05 ene: -5.14E-01 -5.08E-01 -5.08E-01 -5.06E-01 -5.05E-01 -3.30E-01 -1.74E-01 -7.74E-02 ene: -4.42E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 56 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1411E-01 -5.0816E-01 -5.0786E-01 -5.0590E-01 -5.0486E-01 -3.3005E-01 -1.7440E-01 -7.7388E-02 -4.4164E-02 1.1012E-01 ,Min el dens= 1.5701E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.7277E-01 el/bohr^3 at reduced coord. 0.3333 0.1389 0.2222 ETOT 6 -61.590832267016 -1.680E-03 4.387E-05 2.503E+00 5.131E-03 8.890E-04 scprqt: = -3.2526033E-01 hartree findmin : lambda_predict 7.7109E-01 etotal_predict -6.1590832270E+01 scfcge: actual 6-1-1 7.7073E-01 -6.159083226702E+01 1.0866E+00 scfcge: predict 7.7109E-01 suff. close => next line, ilinear= 1 scfcge: scfcge: start 6-2-0 0.0000E+00 -6.159083226702E+01 1.0866E+00 ITER STEP NUMBER 7 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 9.38E-08 1.27E-07 1.03E-07 4.14E-08 6.63E-08 3.70E-07 5.72E-07 4.79E-07 res: 1.81E-07 9.37E-06 ene: -5.12E-01 -5.07E-01 -5.06E-01 -5.05E-01 -5.03E-01 -3.28E-01 -1.73E-01 -7.64E-02 ene: -4.25E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 57 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1249E-01 -5.0669E-01 -5.0632E-01 -5.0454E-01 -5.0337E-01 -3.2832E-01 -1.7265E-01 -7.6368E-02 -4.2504E-02 1.1072E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 1.19E-07 1.14E-07 1.17E-07 3.08E-08 4.45E-08 3.68E-07 7.03E-07 5.73E-07 res: 1.98E-07 9.21E-06 ene: -5.13E-01 -5.07E-01 -5.06E-01 -5.05E-01 -5.03E-01 -3.28E-01 -1.73E-01 -7.60E-02 ene: -4.26E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 58 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1251E-01 -5.0666E-01 -5.0630E-01 -5.0454E-01 -5.0338E-01 -3.2823E-01 -1.7309E-01 -7.6017E-02 -4.2607E-02 1.1085E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 1.37E-07 1.20E-07 7.18E-08 1.40E-08 5.52E-08 4.29E-07 4.99E-07 1.14E-07 res: 1.43E-07 1.02E-06 ene: -5.10E-01 -5.08E-01 -5.08E-01 -5.04E-01 -5.04E-01 -3.72E-01 -1.07E-01 -1.70E-03 ene: -1.28E-03 7.55E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 59 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1025E-01 -5.0786E-01 -5.0781E-01 -5.0385E-01 -5.0384E-01 -3.7174E-01 -1.0681E-01 -1.6960E-03 -1.2824E-03 7.5464E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 1.02E-07 1.94E-07 6.48E-08 5.35E-08 1.47E-08 2.75E-07 6.72E-07 4.75E-07 res: 6.41E-08 8.42E-06 ene: -5.13E-01 -5.07E-01 -5.06E-01 -5.05E-01 -5.03E-01 -3.28E-01 -1.73E-01 -7.63E-02 ene: -4.24E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 60 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1250E-01 -5.0670E-01 -5.0626E-01 -5.0454E-01 -5.0339E-01 -3.2824E-01 -1.7299E-01 -7.6342E-02 -4.2411E-02 1.1100E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 7.21E-08 1.65E-07 7.40E-08 1.46E-08 7.05E-08 4.64E-07 4.92E-07 1.72E-07 res: 2.13E-07 1.11E-06 ene: -5.10E-01 -5.08E-01 -5.08E-01 -5.04E-01 -5.04E-01 -3.72E-01 -1.06E-01 -1.78E-03 ene: -1.30E-03 7.52E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 61 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1020E-01 -5.0790E-01 -5.0786E-01 -5.0385E-01 -5.0383E-01 -3.7176E-01 -1.0644E-01 -1.7821E-03 -1.2974E-03 7.5229E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 8.54E-08 6.98E-08 1.68E-07 7.49E-08 1.58E-08 3.77E-07 6.86E-07 3.90E-07 res: 1.84E-07 1.03E-05 ene: -5.13E-01 -5.07E-01 -5.06E-01 -5.05E-01 -5.03E-01 -3.28E-01 -1.73E-01 -7.60E-02 ene: -4.27E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 62 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1251E-01 -5.0665E-01 -5.0635E-01 -5.0452E-01 -5.0339E-01 -3.2832E-01 -1.7271E-01 -7.6041E-02 -4.2747E-02 1.1058E-01 ,Min el dens= 1.6460E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7353E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 7 -61.591040191750 -2.079E-04 1.035E-05 5.274E-01 4.045E-04 1.294E-03 scprqt: = -3.2579127E-01 hartree nlinear, ilinear 1 1 compute new search direction energy CG update : after 2D interpolation, computation in the next plane scfcge: actual 7-2-off 8.7791E-01 -6.159104019175E+01 1.9349E-01, end=4 scfcge: ITER STEP NUMBER 8 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 1.71E-07 8.09E-08 3.02E-08 5.01E-08 1.90E-08 2.19E-07 2.83E-07 2.45E-07 res: 5.79E-08 3.51E-06 ene: -5.10E-01 -5.04E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.61E-02 ene: -4.19E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 63 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1028E-01 -5.0443E-01 -5.0404E-01 -5.0226E-01 -5.0109E-01 -3.2755E-01 -1.7190E-01 -7.6094E-02 -4.1918E-02 1.1057E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 1.60E-07 8.56E-08 2.94E-08 5.24E-08 2.60E-08 2.24E-07 3.39E-07 3.20E-07 res: 8.20E-08 3.66E-06 ene: -5.10E-01 -5.04E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.27E-01 -1.73E-01 -7.56E-02 ene: -4.20E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 64 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1031E-01 -5.0439E-01 -5.0403E-01 -5.0226E-01 -5.0109E-01 -3.2741E-01 -1.7254E-01 -7.5590E-02 -4.2025E-02 1.1067E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 1.19E-07 6.73E-08 3.34E-08 1.09E-08 3.31E-08 2.23E-07 2.78E-07 8.99E-08 res: 3.63E-08 4.89E-07 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.06E-01 -9.78E-04 ene: -3.78E-04 7.58E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 65 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0803E-01 -5.0560E-01 -5.0554E-01 -5.0157E-01 -5.0156E-01 -3.7105E-01 -1.0638E-01 -9.7792E-04 -3.7824E-04 7.5846E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 1.75E-07 7.14E-08 3.02E-08 5.37E-08 1.10E-08 1.93E-07 3.91E-07 2.49E-07 res: 5.50E-08 3.59E-06 ene: -5.10E-01 -5.04E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.27E-01 -1.72E-01 -7.60E-02 ene: -4.17E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 66 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1030E-01 -5.0444E-01 -5.0398E-01 -5.0227E-01 -5.0109E-01 -3.2741E-01 -1.7243E-01 -7.6048E-02 -4.1721E-02 1.1102E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 1.23E-07 8.89E-08 4.04E-08 9.27E-09 2.60E-08 2.44E-07 1.97E-07 9.21E-08 res: 6.13E-08 5.96E-07 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.06E-01 -1.08E-03 ene: -4.97E-04 7.55E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 67 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0797E-01 -5.0565E-01 -5.0559E-01 -5.0156E-01 -5.0155E-01 -3.7111E-01 -1.0583E-01 -1.0848E-03 -4.9737E-04 7.5450E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 1.54E-07 1.11E-07 4.55E-08 7.83E-08 7.43E-09 2.61E-07 2.26E-07 2.79E-07 res: 6.10E-08 3.47E-06 ene: -5.10E-01 -5.04E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.56E-02 ene: -4.22E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 68 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1029E-01 -5.0438E-01 -5.0409E-01 -5.0225E-01 -5.0109E-01 -3.2755E-01 -1.7201E-01 -7.5634E-02 -4.2217E-02 1.1022E-01 ,Min el dens= 1.6443E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7341E-01 el/bohr^3 at reduced coord. 0.3333 0.1389 0.2222 ETOT 8 -61.591082113503 -4.192E-05 3.658E-06 2.981E-02 9.465E-04 3.470E-04 scprqt: = -3.2617885E-01 hartree nlinear, ilinear 1 0 compute new search direction scfcge: actual 8-3-off 8.7791E-01 -6.159108211350E+01 1.2329E-02, end=2 ITER STEP NUMBER 9 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 1.04E-09 1.22E-09 7.11E-10 7.23E-10 1.34E-09 3.01E-09 6.10E-09 3.81E-09 res: 1.97E-09 5.63E-08 ene: -5.10E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.64E-02 ene: -4.22E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 69 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1048E-01 -5.0462E-01 -5.0423E-01 -5.0246E-01 -5.0129E-01 -3.2787E-01 -1.7217E-01 -7.6426E-02 -4.2237E-02 1.1021E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 1.50E-09 8.76E-10 9.62E-10 5.60E-10 1.18E-09 2.35E-09 6.96E-09 3.19E-09 res: 2.41E-09 4.71E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.59E-02 ene: -4.23E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 70 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1050E-01 -5.0459E-01 -5.0422E-01 -5.0246E-01 -5.0130E-01 -3.2773E-01 -1.7280E-01 -7.5918E-02 -4.2343E-02 1.1031E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 1.53E-09 1.02E-09 3.33E-10 1.66E-09 7.20E-11 3.16E-09 4.99E-09 1.77E-09 res: 8.40E-10 1.18E-08 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.07E-01 -1.30E-03 ene: -6.45E-04 7.55E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 71 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0823E-01 -5.0579E-01 -5.0574E-01 -5.0177E-01 -5.0175E-01 -3.7136E-01 -1.0668E-01 -1.3010E-03 -6.4510E-04 7.5504E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 1.04E-09 2.27E-09 3.70E-10 1.99E-09 1.04E-10 2.39E-09 5.86E-09 3.21E-09 res: 1.18E-09 4.34E-08 ene: -5.10E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.64E-02 ene: -4.20E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 72 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1049E-01 -5.0464E-01 -5.0418E-01 -5.0248E-01 -5.0128E-01 -3.2773E-01 -1.7270E-01 -7.6392E-02 -4.2004E-02 1.1063E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 5.82E-10 1.70E-09 3.52E-10 1.29E-10 1.61E-09 3.41E-09 5.08E-09 1.29E-09 res: 2.42E-09 1.15E-08 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.06E-01 -1.41E-03 ene: -8.02E-04 7.52E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 73 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0816E-01 -5.0584E-01 -5.0578E-01 -5.0176E-01 -5.0176E-01 -3.7141E-01 -1.0613E-01 -1.4068E-03 -8.0168E-04 7.5156E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 1.01E-09 4.02E-10 1.84E-09 1.91E-09 1.79E-10 3.11E-09 8.88E-09 2.82E-09 res: 1.70E-09 4.72E-08 ene: -5.10E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.60E-02 ene: -4.25E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 74 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1048E-01 -5.0457E-01 -5.0428E-01 -5.0246E-01 -5.0129E-01 -3.2786E-01 -1.7229E-01 -7.5951E-02 -4.2546E-02 1.0988E-01 ,Min el dens= 1.6455E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7332E-01 el/bohr^3 at reduced coord. 0.3333 0.1389 0.2222 ETOT 9 -61.591083235848 -1.122E-06 5.632E-08 2.705E-02 3.172E-04 6.642E-04 scprqt: = -3.2620845E-01 hartree findmin : lambda_predict 7.7165E-01 etotal_predict -6.1591083236E+01 scfcge: actual 9-3-1 7.7173E-01 -6.159108323585E+01 1.4361E-02 scfcge: predict 7.7165E-01 suff. close => next line, ilinear= 1 scfcge: scfcge: start 9-4-0 0.0000E+00 -6.159108323585E+01 1.4361E-02 ITER STEP NUMBER 10 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 1.91E-09 1.37E-09 1.39E-09 5.85E-10 1.14E-09 2.22E-09 4.49E-09 4.01E-09 res: 3.95E-09 2.50E-08 ene: -5.10E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.64E-02 ene: -4.22E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 75 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1050E-01 -5.0464E-01 -5.0425E-01 -5.0246E-01 -5.0128E-01 -3.2786E-01 -1.7221E-01 -7.6390E-02 -4.2214E-02 1.1018E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 1.90E-09 1.91E-09 1.40E-09 7.89E-10 1.52E-09 2.40E-09 3.78E-09 5.54E-09 res: 4.00E-09 2.01E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.59E-02 ene: -4.23E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 76 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1052E-01 -5.0460E-01 -5.0424E-01 -5.0246E-01 -5.0130E-01 -3.2774E-01 -1.7279E-01 -7.5929E-02 -4.2321E-02 1.1028E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 1.27E-09 7.08E-10 3.70E-09 1.88E-09 2.90E-10 3.22E-09 3.90E-09 2.24E-09 res: 3.23E-09 6.17E-09 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.07E-01 -1.26E-03 ene: -6.88E-04 7.55E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 77 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0824E-01 -5.0581E-01 -5.0576E-01 -5.0177E-01 -5.0176E-01 -3.7137E-01 -1.0667E-01 -1.2643E-03 -6.8752E-04 7.5473E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 6.45E-10 1.51E-09 3.75E-09 1.58E-09 3.79E-10 3.60E-09 3.72E-09 5.78E-09 res: 3.53E-09 2.39E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.64E-02 ene: -4.20E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 78 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1051E-01 -5.0465E-01 -5.0420E-01 -5.0248E-01 -5.0129E-01 -3.2774E-01 -1.7269E-01 -7.6365E-02 -4.2030E-02 1.1058E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 2.18E-09 1.51E-09 1.38E-09 1.55E-09 1.53E-10 3.75E-09 5.81E-09 9.39E-10 res: 4.13E-09 5.67E-09 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.06E-01 -1.36E-03 ene: -7.93E-04 7.52E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 79 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0819E-01 -5.0586E-01 -5.0580E-01 -5.0176E-01 -5.0175E-01 -3.7141E-01 -1.0617E-01 -1.3641E-03 -7.9324E-04 7.5151E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 7.03E-10 2.73E-09 1.66E-09 1.84E-09 2.04E-10 3.09E-09 4.48E-09 5.63E-09 res: 1.70E-09 2.19E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.60E-02 ene: -4.25E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 80 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1051E-01 -5.0459E-01 -5.0430E-01 -5.0245E-01 -5.0129E-01 -3.2785E-01 -1.7231E-01 -7.5952E-02 -4.2504E-02 1.0988E-01 ,Min el dens= 1.6422E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7308E-01 el/bohr^3 at reduced coord. 0.3056 0.1389 0.3333 ETOT 10 -61.591084557231 -1.321E-06 2.495E-08 6.304E-03 1.790E-04 8.432E-04 scprqt: = -3.2621381E-01 hartree nlinear, ilinear 1 1 compute new search direction energy CG update : after 2D interpolation, computation in the next plane scfcge: actual 10-4-off 8.5007E-01 -6.159108455723E+01 2.7213E-03, end=4 scfcge: ITER STEP NUMBER 11 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 5.04E-10 1.73E-10 1.93E-10 2.35E-10 2.21E-10 5.41E-10 7.94E-10 1.37E-09 res: 3.83E-10 1.70E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.64E-02 ene: -4.22E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 81 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1053E-01 -5.0467E-01 -5.0429E-01 -5.0249E-01 -5.0131E-01 -3.2782E-01 -1.7217E-01 -7.6350E-02 -4.2162E-02 1.1018E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 4.40E-10 2.12E-10 1.56E-10 2.61E-10 2.15E-10 5.18E-10 7.50E-10 1.78E-09 res: 3.42E-10 1.74E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.59E-02 ene: -4.23E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 82 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1055E-01 -5.0464E-01 -5.0427E-01 -5.0249E-01 -5.0132E-01 -3.2770E-01 -1.7276E-01 -7.5884E-02 -4.2269E-02 1.1028E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 3.02E-10 1.52E-10 4.17E-10 2.84E-10 4.23E-11 5.87E-10 1.22E-09 2.81E-10 res: 4.47E-10 2.58E-09 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.07E-01 -1.21E-03 ene: -6.46E-04 7.55E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 83 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0828E-01 -5.0584E-01 -5.0579E-01 -5.0179E-01 -5.0179E-01 -3.7133E-01 -1.0665E-01 -1.2119E-03 -6.4621E-04 7.5505E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 4.07E-10 1.31E-10 3.41E-10 6.74E-10 3.93E-11 5.82E-10 9.09E-10 1.44E-09 res: 4.09E-10 1.81E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.03E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.63E-02 ene: -4.20E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 84 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1054E-01 -5.0468E-01 -5.0423E-01 -5.0250E-01 -5.0132E-01 -3.2770E-01 -1.7265E-01 -7.6323E-02 -4.1986E-02 1.1060E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 3.95E-10 1.10E-10 3.06E-10 6.42E-11 3.10E-10 6.48E-10 1.12E-09 7.48E-11 res: 5.48E-10 2.66E-09 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.06E-01 -1.31E-03 ene: -7.42E-04 7.52E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 85 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0822E-01 -5.0589E-01 -5.0583E-01 -5.0179E-01 -5.0178E-01 -3.7137E-01 -1.0614E-01 -1.3131E-03 -7.4236E-04 7.5162E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 4.54E-10 3.54E-10 8.26E-11 2.71E-10 5.44E-11 6.43E-10 7.05E-10 2.27E-09 res: 1.42E-10 1.70E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.59E-02 ene: -4.25E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 86 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1054E-01 -5.0462E-01 -5.0433E-01 -5.0248E-01 -5.0132E-01 -3.2782E-01 -1.7227E-01 -7.5910E-02 -4.2452E-02 1.0986E-01 ,Min el dens= 1.6400E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7311E-01 el/bohr^3 at reduced coord. 0.3333 0.1389 0.2222 ETOT 11 -61.591084859539 -3.023E-07 1.809E-08 5.955E-04 1.013E-04 7.419E-04 scprqt: = -3.2622430E-01 hartree nlinear, ilinear 1 0 scfcge: actual 11-5-off 8.5007E-01 -6.159108485954E+01 2.3608E-04, end=1 ITER STEP NUMBER 12 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 4.59E-12 5.23E-12 1.40E-12 3.09E-12 2.37E-12 1.93E-11 2.77E-11 8.06E-11 res: 4.24E-12 1.45E-09 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.64E-02 ene: -4.22E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 87 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1053E-01 -5.0468E-01 -5.0429E-01 -5.0249E-01 -5.0132E-01 -3.2782E-01 -1.7218E-01 -7.6351E-02 -4.2161E-02 1.1017E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 6.94E-12 4.24E-12 1.93E-12 2.34E-12 2.14E-12 2.17E-11 2.40E-11 8.55E-11 res: 5.05E-12 1.42E-09 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.59E-02 ene: -4.23E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 88 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1056E-01 -5.0464E-01 -5.0427E-01 -5.0249E-01 -5.0133E-01 -3.2769E-01 -1.7276E-01 -7.5886E-02 -4.2269E-02 1.1027E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 5.81E-12 1.92E-12 4.70E-13 3.14E-12 4.37E-13 4.35E-11 3.53E-11 5.23E-12 res: 3.11E-12 1.17E-10 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.07E-01 -1.21E-03 ene: -6.44E-04 7.55E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 89 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0828E-01 -5.0585E-01 -5.0579E-01 -5.0180E-01 -5.0179E-01 -3.7133E-01 -1.0665E-01 -1.2109E-03 -6.4351E-04 7.5500E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 4.82E-12 8.58E-12 3.55E-13 2.80E-12 4.28E-13 2.08E-11 2.61E-11 9.31E-11 res: 2.58E-12 1.50E-09 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.03E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.63E-02 ene: -4.20E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 90 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1054E-01 -5.0469E-01 -5.0423E-01 -5.0251E-01 -5.0132E-01 -3.2770E-01 -1.7266E-01 -7.6325E-02 -4.1984E-02 1.1059E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 2.31E-12 3.74E-12 5.21E-13 4.15E-13 2.62E-12 4.16E-11 4.02E-11 4.22E-12 res: 2.46E-12 1.14E-10 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.06E-01 -1.31E-03 ene: -7.40E-04 7.52E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 91 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0822E-01 -5.0589E-01 -5.0584E-01 -5.0179E-01 -5.0178E-01 -3.7137E-01 -1.0614E-01 -1.3121E-03 -7.4043E-04 7.5159E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 4.31E-12 2.07E-12 4.65E-12 6.94E-12 4.58E-13 1.91E-11 2.63E-11 6.92E-11 res: 6.04E-12 1.41E-09 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.59E-02 ene: -4.25E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 92 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1054E-01 -5.0463E-01 -5.0433E-01 -5.0248E-01 -5.0132E-01 -3.2781E-01 -1.7228E-01 -7.5910E-02 -4.2451E-02 1.0985E-01 ,Min el dens= 1.6395E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7310E-01 el/bohr^3 at reduced coord. 0.3333 0.1389 0.2222 ETOT 12 -61.591084878832 -1.929E-08 1.504E-09 1.694E-04 1.843E-05 7.603E-04 scprqt: = -3.2622723E-01 hartree At SCF step 12, etot is converged : for the second time, diff in etot= 1.929E-08 < toldfe= 1.000E-06 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04434 0.04434 0.04434 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Compute the electronic contribution to polarization istr polberry(istr) 1 -.516605170E+00 2 -.502841147E+00 3 -.538955586E+00 4 -.426237707E+00 5 -.502841147E+00 6 -.502445290E+00 7 -.538747526E+00 8 -.516194523E+00 9 -.538747525E+00 10 -.502445290E+00 11 -.502841147E+00 12 -.516605170E+00 13 -.538747525E+00 14 -.538955586E+00 15 -.538747526E+00 16 -.502841147E+00 total -.514049938E+00 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -.443352870E-02 2 2 -.750000000E+00 total -7.544335286E-01 Summary of the results Electronic Berry phase -5.140499382E-01 Ionic phase -7.544335286E-01 Total phase -1.268483467E+00 Remapping in [-1,1] 7.315165331E-01 Polarization 1.328258336E-02 (a.u. of charge)/bohr^2 Polarization 7.599598529E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04434 -0.04434 0.04434 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Compute the electronic contribution to polarization istr polberry(istr) 1 -.517559338E+00 2 -.529233010E+00 3 -.551721585E+00 4 -.517559338E+00 5 -.551504320E+00 6 -.551721586E+00 7 -.445080033E+00 8 -.517559334E+00 9 -.529233010E+00 10 -.517559334E+00 11 -.517973713E+00 12 -.551721586E+00 13 -.551504320E+00 14 -.529670442E+00 15 -.551721585E+00 16 -.517973713E+00 total -.528081015E+00 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.443352870E-02 2 2 -.750000000E+00 total -7.455664714E-01 Summary of the results Electronic Berry phase -5.280810154E-01 Ionic phase -7.455664714E-01 Total phase -1.273647487E+00 Remapping in [-1,1] 7.263525132E-01 Polarization 1.318881716E-02 (a.u. of charge)/bohr^2 Polarization 7.545950421E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04434 0.04434 -0.04434 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Compute the electronic contribution to polarization istr polberry(istr) 1 -.551721585E+00 2 -.551504320E+00 3 -.517559338E+00 4 -.517559334E+00 5 -.551504320E+00 6 -.551721586E+00 7 -.551721585E+00 8 -.529233010E+00 9 -.517973713E+00 10 -.551721586E+00 11 -.517559334E+00 12 -.529233010E+00 13 -.517973713E+00 14 -.517559338E+00 15 -.529670442E+00 16 -.445080033E+00 total -.528081015E+00 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.443352870E-02 2 2 -.750000000E+00 total -7.455664714E-01 Summary of the results Electronic Berry phase -5.280810154E-01 Ionic phase -7.455664714E-01 Total phase -1.273647487E+00 Remapping in [-1,1] 7.263525132E-01 Polarization 1.318881716E-02 (a.u. of charge)/bohr^2 Polarization 7.545950421E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been fold into [-1, 1]) Electronic: -0.166080860E-01 -0.163874482E-01 -0.163874482E-01 Ionic: -0.234479781E-01 -0.235874121E-01 -0.235874121E-01 Total: 0.228437014E-01 0.229249053E-01 0.229249053E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been fold into [-1, 1]) Electronic: -0.950227699E+00 -0.937603956E+00 -0.937603956E+00 Ionic: -0.134157050E+01 -0.134954818E+01 -0.134954818E+01 Total: 0.130699695E+01 0.131164301E+01 0.131164301E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.84211305E-04 sigma(3 2)= -3.73688822E-06 sigma(2 2)= 1.84182468E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.84182468E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file InPo_DS2_WFK Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.84211305E-04 sigma(3 2)= -3.73688822E-06 sigma(2 2)= 1.84182468E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.84182468E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.4191E+00 GPa] - sigma(1 1)= 5.41968301E+00 sigma(3 2)= -1.09943033E-01 - sigma(2 2)= 5.41883459E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.41883459E+00 sigma(2 1)= 0.00000000E+00 gstate : exiting ================================================================================ == DATASET 3 ================================================================== iofn2 : deduce lmnmax = 16, lnmax = 4, lmnmaxso= 16, lnmaxso= 4. Unit cell volume ucvol= 3.5859270E+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= 36 36 36 ecut(hartree)= 24.000 => boxcut(ratio)= 2.04704 wfconv: 10 bands initialized randomly with npw= 2008, for ikpt= 1 wfconv: 10 bands initialized randomly with npw= 2008, for ikpt= 2 wfconv: 10 bands initialized randomly with npw= 2000, for ikpt= 3 wfconv: 10 bands initialized randomly with npw= 2008, for ikpt= 4 wfconv: 10 bands initialized randomly with npw= 2000, for ikpt= 5 wfconv: 10 bands initialized randomly with npw= 2008, for ikpt= 6 setup2: Arith. and geom. avg. npw (full set) are 2006.000 2005.997 symatm: atom number 1 is reached starting at atom 1 1 1 1 symatm: atom number 2 is reached starting at atom 2 2 2 2 getkgrid : length of smallest supercell vector (bohr)= 2.255540E+01 Simple Lattice Grid getkgrid : length of smallest supercell vector (bohr)= 2.255540E+01 Simple Lattice Grid initberry: for direction 1, nkstr = 2, nstr = 16 initberry: for direction 2, nkstr = 2, nstr = 16 initberry: for direction 3, nkstr = 2, nstr = 16 initro : for itypat= 1, take decay length= 1.0000, initro : indeed, coreel= 10.0000, nval= 5 and densty= 0.0000E+00. initro : for itypat= 2, take decay length= 0.7000, initro : indeed, coreel= 36.0000, nval= 13 and densty= 0.0000E+00. ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36 ecut(hartree)= 24.000 => boxcut(ratio)= 2.04704 ewald : nr and ng are 4 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= -0.25000 0.50000 0.00000 band residuals: res: 2.45E-01 1.62E-01 2.73E-01 1.49E-01 1.73E-01 2.56E-01 2.26E-01 2.72E-01 res: 4.05E-01 2.49E-01 ene: -6.11E-01 -5.49E-01 -3.49E-01 -3.00E-01 -1.48E-01 -5.55E-02 -6.29E-03 9.14E-02 ene: 1.86E-01 3.12E-01 res: 3.15E-03 3.83E-03 2.19E-02 4.34E-02 1.09E-01 5.64E-02 9.02E-03 1.05E-01 res: 1.02E-01 3.33E-02 ene: -6.88E-01 -6.87E-01 -6.81E-01 -6.35E-01 -5.33E-01 -3.75E-01 -1.68E-01 -6.80E-02 ene: 7.94E-03 2.17E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 93 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.8787E-01 -6.8658E-01 -6.8057E-01 -6.3468E-01 -5.3350E-01 -3.7533E-01 -1.6825E-01 -6.8022E-02 7.9367E-03 2.1675E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 1.90E-01 1.76E-01 2.61E-01 1.71E-01 2.17E-01 3.16E-01 1.95E-01 3.38E-01 res: 2.64E-01 1.66E-01 ene: -6.02E-01 -5.42E-01 -3.64E-01 -2.56E-01 -1.04E-01 -1.51E-02 5.09E-02 9.21E-02 ene: 2.33E-01 2.77E-01 res: 1.81E-03 6.41E-03 3.59E-02 2.94E-02 3.04E-01 3.68E-02 3.56E-02 1.48E-01 res: 8.57E-02 4.13E-02 ene: -6.89E-01 -6.87E-01 -6.73E-01 -6.28E-01 -5.46E-01 -3.91E-01 -1.57E-01 -8.11E-02 ene: -2.12E-03 1.19E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 94 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.8921E-01 -6.8708E-01 -6.7340E-01 -6.2774E-01 -5.4553E-01 -3.9103E-01 -1.5725E-01 -8.1102E-02 -2.1203E-03 1.1904E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 2.92E-01 2.46E-01 1.72E-01 2.39E-01 2.50E-01 1.91E-01 2.40E-01 2.86E-01 res: 2.53E-01 3.67E-01 ene: -5.86E-01 -4.87E-01 -4.36E-01 -2.95E-01 -8.04E-02 -4.70E-03 4.62E-02 9.86E-02 ene: 1.91E-01 2.73E-01 res: 2.75E-03 1.03E-02 1.46E-02 4.55E-02 1.32E-01 1.35E-01 1.00E-01 6.07E-02 res: 9.91E-02 8.89E-02 ene: -6.89E-01 -6.87E-01 -6.83E-01 -6.56E-01 -5.79E-01 -3.99E-01 -9.71E-02 -3.78E-02 ene: -2.27E-03 1.33E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 95 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.8933E-01 -6.8666E-01 -6.8268E-01 -6.5606E-01 -5.7924E-01 -3.9942E-01 -9.7053E-02 -3.7780E-02 -2.2726E-03 1.3265E-01 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 2.18E-01 1.71E-01 2.59E-01 1.50E-01 4.32E-01 2.57E-01 2.04E-01 3.27E-01 res: 3.20E-01 2.62E-01 ene: -6.22E-01 -5.83E-01 -4.94E-01 -2.70E-01 -1.14E-01 -6.16E-02 3.03E-02 1.10E-01 ene: 2.10E-01 2.38E-01 res: 1.44E-03 3.20E-03 8.99E-03 2.10E-02 4.63E-01 1.17E-01 1.20E-01 8.36E-02 res: 8.59E-02 8.30E-02 ene: -6.89E-01 -6.87E-01 -6.85E-01 -6.32E-01 -6.00E-01 -3.74E-01 -1.68E-01 -7.71E-02 ene: 2.28E-02 2.23E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 96 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.8930E-01 -6.8669E-01 -6.8460E-01 -6.3194E-01 -5.9967E-01 -3.7415E-01 -1.6781E-01 -7.7112E-02 2.2823E-02 2.2323E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 2.56E-01 1.82E-01 2.88E-01 1.89E-01 1.47E-01 3.50E-01 2.53E-01 2.02E-01 res: 3.82E-01 1.94E-01 ene: -5.92E-01 -5.63E-01 -3.92E-01 -2.69E-01 -1.57E-01 -4.99E-02 -2.13E-02 1.26E-01 ene: 2.14E-01 3.03E-01 res: 3.99E-03 3.70E-03 2.50E-02 2.22E-02 1.11E-01 3.15E-01 2.28E-02 2.12E-02 res: 4.39E-02 3.52E-02 ene: -6.90E-01 -6.86E-01 -6.83E-01 -6.72E-01 -5.87E-01 -4.19E-01 -1.33E-01 -4.39E-02 ene: -1.94E-02 9.79E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 97 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.8982E-01 -6.8614E-01 -6.8297E-01 -6.7232E-01 -5.8669E-01 -4.1928E-01 -1.3340E-01 -4.3899E-02 -1.9406E-02 9.7910E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 2.76E-01 1.75E-01 3.26E-01 1.19E-01 4.89E-01 1.91E-01 2.81E-01 4.58E-01 res: 2.62E-01 1.84E-01 ene: -6.11E-01 -5.59E-01 -4.99E-01 -2.52E-01 -1.52E-01 -8.27E-02 -1.75E-02 5.30E-02 ene: 2.12E-01 2.86E-01 res: 2.05E-03 4.14E-03 7.21E-03 2.60E-02 1.77E-01 1.05E-01 1.52E-01 3.53E-02 res: 5.51E-02 3.80E-02 ene: -6.89E-01 -6.87E-01 -6.85E-01 -6.45E-01 -5.31E-01 -3.68E-01 -1.78E-01 -9.46E-02 ene: -5.14E-02 1.45E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 98 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -6.8934E-01 -6.8663E-01 -6.8520E-01 -6.4462E-01 -5.3130E-01 -3.6785E-01 -1.7848E-01 -9.4649E-02 -5.1423E-02 1.4468E-01 ,Min el dens= 1.7939E-03 el/bohr^3 at reduced coord. 0.5278 0.4722 0.4722 ,Max el dens= 1.0104E+00 el/bohr^3 at reduced coord. 0.3611 0.2222 0.2500 ETOT 1 -60.854721991568 -6.085E+01 4.631E-01 5.718E+02 2.752E-02 2.752E-02 scprqt: = -3.1881483E-01 hartree scfcge: scfcge:istep-iline_cge-ilinmin lambda etot resid scfcge: actual 1-0-0 0.0000E+00 -6.085472199157E+01 2.4603E+02 ITER STEP NUMBER 2 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 2.92E-04 1.90E-04 5.04E-04 2.31E-03 1.45E-02 2.53E-03 2.96E-03 1.75E-03 res: 7.35E-03 1.04E-02 ene: -5.58E-01 -5.55E-01 -5.54E-01 -5.52E-01 -5.48E-01 -3.09E-01 -1.71E-01 -6.34E-02 ene: -2.84E-02 1.22E-01 res: 2.60E-06 8.08E-07 1.77E-06 2.18E-06 4.41E-05 3.84E-06 2.47E-05 5.31E-06 res: 8.94E-06 5.56E-04 ene: -5.58E-01 -5.55E-01 -5.54E-01 -5.53E-01 -5.51E-01 -3.09E-01 -1.72E-01 -6.37E-02 ene: -2.88E-02 1.18E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 99 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.5777E-01 -5.5460E-01 -5.5397E-01 -5.5265E-01 -5.5119E-01 -3.0948E-01 -1.7185E-01 -6.3709E-02 -2.8815E-02 1.1792E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 2.49E-04 2.48E-04 4.48E-04 2.74E-03 4.96E-03 1.16E-03 3.63E-03 1.10E-03 res: 4.57E-03 5.44E-03 ene: -5.58E-01 -5.54E-01 -5.54E-01 -5.52E-01 -5.51E-01 -3.10E-01 -1.68E-01 -6.53E-02 ene: -2.83E-02 1.20E-01 res: 1.14E-06 3.57E-06 1.31E-06 2.79E-06 8.14E-06 5.86E-06 1.56E-05 2.04E-06 res: 6.67E-06 1.14E-04 ene: -5.58E-01 -5.55E-01 -5.54E-01 -5.53E-01 -5.51E-01 -3.10E-01 -1.70E-01 -6.54E-02 ene: -2.87E-02 1.18E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 100 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.5769E-01 -5.5460E-01 -5.5400E-01 -5.5268E-01 -5.5121E-01 -3.1010E-01 -1.6972E-01 -6.5378E-02 -2.8654E-02 1.1784E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 2.91E-04 3.60E-04 3.23E-04 1.29E-03 5.30E-03 3.75E-03 3.33E-03 1.41E-03 res: 3.01E-03 6.83E-03 ene: -5.57E-01 -5.55E-01 -5.55E-01 -5.52E-01 -5.51E-01 -3.55E-01 -9.59E-02 1.27E-02 ene: 1.56E-02 8.18E-02 res: 1.93E-06 8.99E-07 1.61E-06 3.11E-06 8.57E-06 2.19E-05 1.71E-05 5.26E-06 res: 9.21E-06 3.44E-05 ene: -5.57E-01 -5.55E-01 -5.55E-01 -5.52E-01 -5.51E-01 -3.57E-01 -9.72E-02 1.24E-02 ene: 1.53E-02 8.09E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 101 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.5663E-01 -5.5531E-01 -5.5524E-01 -5.5227E-01 -5.5145E-01 -3.5650E-01 -9.7173E-02 1.2390E-02 1.5272E-02 8.0927E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 1.62E-04 2.86E-04 2.43E-04 3.40E-03 6.11E-03 1.73E-03 1.73E-03 1.48E-03 res: 7.53E-03 2.13E-02 ene: -5.58E-01 -5.54E-01 -5.53E-01 -5.52E-01 -5.51E-01 -3.09E-01 -1.69E-01 -6.34E-02 ene: -2.22E-02 1.48E-01 res: 5.80E-06 1.22E-06 7.44E-06 9.36E-07 2.12E-05 1.24E-05 2.34E-05 9.26E-06 res: 1.26E-04 2.62E-03 ene: -5.58E-01 -5.54E-01 -5.54E-01 -5.52E-01 -5.52E-01 -3.10E-01 -1.70E-01 -6.38E-02 ene: -3.03E-02 1.18E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 102 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.5818E-01 -5.5406E-01 -5.5402E-01 -5.5200E-01 -5.5190E-01 -3.1015E-01 -1.6976E-01 -6.3826E-02 -3.0314E-02 1.1805E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 2.96E-04 1.53E-04 2.58E-04 8.85E-04 3.12E-03 3.98E-03 1.71E-03 8.71E-04 res: 1.96E-03 4.01E-03 ene: -5.57E-01 -5.55E-01 -5.55E-01 -5.52E-01 -5.51E-01 -3.56E-01 -9.91E-02 1.41E-02 ene: 1.53E-02 8.26E-02 res: 3.10E-07 2.02E-06 2.63E-06 8.81E-07 6.33E-07 1.07E-05 7.75E-07 2.83E-06 res: 2.84E-06 1.86E-05 ene: -5.57E-01 -5.56E-01 -5.55E-01 -5.52E-01 -5.51E-01 -3.56E-01 -9.91E-02 1.40E-02 ene: 1.52E-02 8.22E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 103 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.5675E-01 -5.5551E-01 -5.5494E-01 -5.5226E-01 -5.5143E-01 -3.5626E-01 -9.9140E-02 1.3959E-02 1.5182E-02 8.2245E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 1.95E-04 1.40E-04 1.81E-04 1.81E-03 4.75E-03 1.73E-03 1.54E-03 1.40E-03 res: 1.46E-03 8.89E-03 ene: -5.58E-01 -5.54E-01 -5.53E-01 -5.52E-01 -5.52E-01 -3.10E-01 -1.70E-01 -6.44E-02 ene: -2.78E-02 1.24E-01 res: 2.51E-06 1.51E-06 4.83E-06 7.58E-07 3.29E-06 9.20E-07 1.17E-05 1.52E-05 res: 9.00E-06 3.90E-04 ene: -5.58E-01 -5.54E-01 -5.54E-01 -5.52E-01 -5.52E-01 -3.10E-01 -1.71E-01 -6.52E-02 ene: -2.83E-02 1.20E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 104 eigenvalues (hartree) for 10 bands after 3 non-SCF iterations with 4 CG line minimizations -5.5822E-01 -5.5433E-01 -5.5374E-01 -5.5198E-01 -5.5189E-01 -3.0957E-01 -1.7127E-01 -6.5244E-02 -2.8259E-02 1.1966E-01 ,Min el dens= 1.6392E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.8583E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 2 -61.573528642361 -7.188E-01 2.623E-03 8.539E+01 2.424E-02 3.281E-03 scprqt: = -3.2594332E-01 hartree findmin : lambda_predict 7.5237E-01 etotal_predict -6.1584437428E+01 scfcge: actual 2-0-1 1.0000E+00 -6.157352864236E+01 3.2960E+01 scfcge: predict 7.5237E-01 not close enough => continue minim. ITER STEP NUMBER 3 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 3 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 1.93E-05 1.16E-05 1.05E-05 1.23E-05 3.78E-06 1.30E-04 6.12E-05 3.91E-05 res: 9.24E-06 2.87E-04 ene: -5.96E-01 -5.93E-01 -5.93E-01 -5.91E-01 -5.90E-01 -3.35E-01 -1.83E-01 -7.88E-02 ene: -4.66E-02 1.06E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 105 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.9629E-01 -5.9342E-01 -5.9292E-01 -5.9132E-01 -5.9013E-01 -3.3531E-01 -1.8295E-01 -7.8792E-02 -4.6564E-02 1.0555E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 1.89E-05 1.18E-05 9.73E-06 1.26E-05 3.10E-06 1.33E-04 6.48E-05 3.88E-05 res: 9.54E-06 2.22E-04 ene: -5.96E-01 -5.93E-01 -5.93E-01 -5.91E-01 -5.90E-01 -3.36E-01 -1.81E-01 -8.01E-02 ene: -4.64E-02 1.05E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 106 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.9622E-01 -5.9343E-01 -5.9296E-01 -5.9133E-01 -5.9014E-01 -3.3575E-01 -1.8127E-01 -8.0142E-02 -4.6419E-02 1.0548E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 1.71E-05 1.75E-05 2.04E-05 2.11E-06 2.39E-06 2.25E-04 1.06E-04 2.78E-05 res: 2.54E-05 1.73E-04 ene: -5.95E-01 -5.94E-01 -5.94E-01 -5.91E-01 -5.90E-01 -3.77E-01 -1.13E-01 -8.74E-03 ene: -6.44E-03 6.66E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 107 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.9524E-01 -5.9411E-01 -5.9406E-01 -5.9096E-01 -5.9034E-01 -3.7749E-01 -1.1331E-01 -8.7406E-03 -6.4417E-03 6.6614E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 1.93E-05 1.13E-05 9.13E-06 1.53E-05 2.04E-06 1.30E-04 6.69E-05 3.93E-05 res: 1.12E-05 2.01E-04 ene: -5.97E-01 -5.93E-01 -5.93E-01 -5.91E-01 -5.91E-01 -3.36E-01 -1.81E-01 -7.89E-02 ene: -4.78E-02 1.05E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 108 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.9660E-01 -5.9301E-01 -5.9299E-01 -5.9081E-01 -5.9066E-01 -3.3579E-01 -1.8129E-01 -7.8873E-02 -4.7783E-02 1.0462E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 1.64E-05 1.88E-05 1.81E-05 2.31E-06 2.64E-06 2.23E-04 1.09E-04 2.68E-05 res: 2.44E-05 1.70E-04 ene: -5.95E-01 -5.94E-01 -5.94E-01 -5.91E-01 -5.90E-01 -3.77E-01 -1.15E-01 -7.50E-03 ene: -6.52E-03 6.77E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 109 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.9535E-01 -5.9427E-01 -5.9380E-01 -5.9095E-01 -5.9033E-01 -3.7730E-01 -1.1494E-01 -7.5019E-03 -6.5172E-03 6.7721E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 1.87E-05 1.19E-05 7.19E-06 1.44E-05 1.60E-06 1.26E-04 6.34E-05 4.05E-05 res: 8.16E-06 2.37E-04 ene: -5.97E-01 -5.93E-01 -5.93E-01 -5.91E-01 -5.91E-01 -3.35E-01 -1.82E-01 -8.01E-02 ene: -4.61E-02 1.07E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 110 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.9663E-01 -5.9324E-01 -5.9274E-01 -5.9081E-01 -5.9066E-01 -3.3538E-01 -1.8248E-01 -8.0063E-02 -4.6083E-02 1.0686E-01 ,Min el dens= 1.3664E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 1.0007E+00 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 3 -61.574278191028 -7.495E-04 2.868E-04 8.712E+01 3.328E-03 4.690E-05 scprqt: = -3.2223627E-01 hartree findmin : lambda_predict 8.6890E-01 etotal_predict -6.1577036499E+01 scfcge: actual 3-0-2 7.5237E-01 -6.157427819103E+01 3.8997E+01 scfcge: predict 8.6890E-01 not close enough => continue minim. ITER STEP NUMBER 4 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 3.66E-06 2.14E-06 1.93E-06 2.91E-06 6.63E-07 2.52E-05 1.26E-05 7.53E-06 res: 3.44E-06 4.15E-05 ene: -5.78E-01 -5.75E-01 -5.74E-01 -5.73E-01 -5.71E-01 -3.23E-01 -1.77E-01 -7.12E-02 ene: -3.77E-02 1.12E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 111 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.7774E-01 -5.7473E-01 -5.7417E-01 -5.7271E-01 -5.7139E-01 -3.2263E-01 -1.7734E-01 -7.1185E-02 -3.7695E-02 1.1183E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 3.71E-06 2.26E-06 1.90E-06 2.89E-06 6.51E-07 2.58E-05 1.31E-05 7.64E-06 res: 2.08E-06 4.12E-05 ene: -5.78E-01 -5.75E-01 -5.74E-01 -5.73E-01 -5.71E-01 -3.23E-01 -1.75E-01 -7.27E-02 ene: -3.75E-02 1.12E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 112 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.7767E-01 -5.7474E-01 -5.7420E-01 -5.7272E-01 -5.7140E-01 -3.2314E-01 -1.7545E-01 -7.2686E-02 -3.7542E-02 1.1180E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 3.52E-06 3.73E-06 4.39E-06 5.15E-07 5.53E-07 4.87E-05 2.24E-05 6.72E-06 res: 6.29E-06 3.61E-05 ene: -5.77E-01 -5.75E-01 -5.75E-01 -5.72E-01 -5.72E-01 -3.67E-01 -1.05E-01 1.72E-03 ene: 4.30E-03 7.38E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 113 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.7665E-01 -5.7543E-01 -5.7537E-01 -5.7233E-01 -5.7162E-01 -3.6707E-01 -1.0532E-01 1.7170E-03 4.2965E-03 7.3756E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 3.76E-06 2.08E-06 1.96E-06 3.28E-06 4.57E-07 2.62E-05 1.30E-05 7.81E-06 res: 2.33E-06 4.63E-05 ene: -5.78E-01 -5.74E-01 -5.74E-01 -5.72E-01 -5.72E-01 -3.23E-01 -1.75E-01 -7.13E-02 ene: -3.91E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 114 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.7809E-01 -5.7426E-01 -5.7423E-01 -5.7213E-01 -5.7201E-01 -3.2319E-01 -1.7548E-01 -7.1282E-02 -3.9057E-02 1.1081E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 3.45E-06 4.09E-06 3.76E-06 5.97E-07 5.83E-07 4.82E-05 2.29E-05 6.48E-06 res: 5.22E-06 3.56E-05 ene: -5.77E-01 -5.76E-01 -5.75E-01 -5.72E-01 -5.72E-01 -3.67E-01 -1.07E-01 3.12E-03 ene: 4.21E-03 7.50E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 115 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.7676E-01 -5.7561E-01 -5.7509E-01 -5.7232E-01 -5.7160E-01 -3.6685E-01 -1.0711E-01 3.1163E-03 4.2120E-03 7.4967E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 3.66E-06 2.25E-06 1.44E-06 3.06E-06 3.91E-07 2.50E-05 1.28E-05 7.87E-06 res: 1.88E-06 4.33E-05 ene: -5.78E-01 -5.75E-01 -5.74E-01 -5.72E-01 -5.72E-01 -3.23E-01 -1.77E-01 -7.26E-02 ene: -3.72E-02 1.13E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 116 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.7813E-01 -5.7451E-01 -5.7396E-01 -5.7212E-01 -5.7200E-01 -3.2270E-01 -1.7682E-01 -7.2583E-02 -3.7178E-02 1.1334E-01 ,Min el dens= 1.4936E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.9372E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 4 -61.576886066454 -2.608E-03 4.866E-05 7.565E+01 2.316E-03 2.269E-03 scprqt: = -3.2400975E-01 hartree findmin : lambda_predict 8.6592E-01 etotal_predict -6.1576887864E+01 scfcge: actual 4-0-3 8.6890E-01 -6.157688606645E+01 3.1561E+01 scfcge: predict 8.6592E-01 suff. close => next line, ilinear= 0 scfcge: scfcge: start 4-1-0 0.0000E+00 -6.157688606645E+01 3.1561E+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= -0.25000 0.50000 0.00000 band residuals: res: 3.77E-04 8.50E-05 9.40E-05 7.30E-05 1.63E-05 3.54E-04 1.92E-04 1.06E-04 res: 8.34E-05 2.93E-04 ene: -4.97E-01 -4.90E-01 -4.90E-01 -4.88E-01 -4.87E-01 -3.32E-01 -1.73E-01 -7.80E-02 ene: -4.55E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 117 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.9736E-01 -4.9026E-01 -4.8987E-01 -4.8796E-01 -4.8671E-01 -3.3216E-01 -1.7289E-01 -7.7973E-02 -4.5532E-02 1.1133E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 3.75E-04 9.00E-05 8.51E-05 7.28E-05 1.70E-05 3.72E-04 2.07E-04 1.03E-04 res: 8.54E-05 2.91E-04 ene: -4.97E-01 -4.90E-01 -4.90E-01 -4.88E-01 -4.87E-01 -3.32E-01 -1.73E-01 -7.83E-02 ene: -4.54E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 118 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.9735E-01 -4.9029E-01 -4.8989E-01 -4.8796E-01 -4.8669E-01 -3.3219E-01 -1.7259E-01 -7.8250E-02 -4.5429E-02 1.1124E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 2.55E-04 1.99E-04 1.61E-04 9.85E-06 1.64E-05 3.19E-04 2.77E-04 1.63E-04 res: 1.95E-04 2.53E-04 ene: -4.95E-01 -4.92E-01 -4.92E-01 -4.87E-01 -4.87E-01 -3.75E-01 -1.08E-01 -5.55E-03 ene: -5.01E-03 7.53E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 119 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.9455E-01 -4.9159E-01 -4.9156E-01 -4.8720E-01 -4.8720E-01 -3.7507E-01 -1.0770E-01 -5.5518E-03 -5.0077E-03 7.5342E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 3.78E-04 9.88E-05 7.13E-05 8.29E-05 8.21E-06 3.79E-04 2.13E-04 1.14E-04 res: 6.86E-05 3.11E-04 ene: -4.97E-01 -4.90E-01 -4.90E-01 -4.88E-01 -4.87E-01 -3.32E-01 -1.73E-01 -7.79E-02 ene: -4.57E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 120 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.9736E-01 -4.9027E-01 -4.8991E-01 -4.8795E-01 -4.8670E-01 -3.3218E-01 -1.7266E-01 -7.7878E-02 -4.5717E-02 1.1116E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 2.58E-04 1.73E-04 1.99E-04 1.05E-05 1.50E-05 3.02E-04 2.69E-04 1.78E-04 res: 1.99E-04 2.49E-04 ene: -4.95E-01 -4.92E-01 -4.92E-01 -4.87E-01 -4.87E-01 -3.75E-01 -1.08E-01 -5.44E-03 ene: -4.95E-03 7.53E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 121 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.9457E-01 -4.9155E-01 -4.9153E-01 -4.8721E-01 -4.8720E-01 -3.7509E-01 -1.0798E-01 -5.4441E-03 -4.9452E-03 7.5288E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 3.76E-04 8.22E-05 9.78E-05 9.20E-05 8.51E-06 3.55E-04 1.93E-04 9.57E-05 res: 9.39E-05 3.11E-04 ene: -4.97E-01 -4.90E-01 -4.90E-01 -4.88E-01 -4.87E-01 -3.32E-01 -1.73E-01 -7.83E-02 ene: -4.53E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 122 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -4.9734E-01 -4.9029E-01 -4.8986E-01 -4.8797E-01 -4.8670E-01 -3.3216E-01 -1.7281E-01 -7.8346E-02 -4.5279E-02 1.1146E-01 ,Min el dens= 1.5699E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.6943E-01 el/bohr^3 at reduced coord. 0.3333 0.1389 0.2222 ETOT 5 -61.589282324813 -1.240E-02 3.788E-04 8.512E+00 7.819E-03 5.550E-03 scprqt: = -3.2514029E-01 hartree nlinear, ilinear 0 0 compute new search direction scfcge: actual 5-1-off 1.0000E+00 -6.158928232481E+01 2.9901E+00, end=2 ITER STEP NUMBER 6 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 3.77E-05 5.93E-06 5.04E-06 3.37E-06 4.32E-07 3.77E-05 1.27E-05 7.56E-06 res: 5.89E-06 2.11E-05 ene: -5.14E-01 -5.08E-01 -5.08E-01 -5.06E-01 -5.05E-01 -3.30E-01 -1.75E-01 -7.70E-02 ene: -4.41E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 123 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1393E-01 -5.0807E-01 -5.0771E-01 -5.0590E-01 -5.0464E-01 -3.2982E-01 -1.7488E-01 -7.7049E-02 -4.4070E-02 1.1036E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 3.80E-05 5.50E-06 5.18E-06 3.33E-06 4.04E-07 3.91E-05 1.35E-05 7.28E-06 res: 5.94E-06 2.07E-05 ene: -5.14E-01 -5.08E-01 -5.08E-01 -5.06E-01 -5.05E-01 -3.30E-01 -1.74E-01 -7.76E-02 ene: -4.40E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 124 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1391E-01 -5.0810E-01 -5.0772E-01 -5.0590E-01 -5.0464E-01 -3.2996E-01 -1.7418E-01 -7.7645E-02 -4.3955E-02 1.1029E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 2.60E-05 8.89E-06 1.11E-05 4.90E-07 5.49E-07 3.47E-05 1.94E-05 1.02E-05 res: 1.22E-05 2.16E-05 ene: -5.12E-01 -5.09E-01 -5.09E-01 -5.05E-01 -5.05E-01 -3.73E-01 -1.08E-01 -3.89E-03 ene: -2.82E-03 7.42E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 125 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1162E-01 -5.0927E-01 -5.0927E-01 -5.0525E-01 -5.0506E-01 -3.7335E-01 -1.0768E-01 -3.8912E-03 -2.8237E-03 7.4176E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 3.86E-05 6.50E-06 3.98E-06 3.12E-06 3.86E-07 3.97E-05 1.39E-05 8.17E-06 res: 4.29E-06 2.26E-05 ene: -5.14E-01 -5.08E-01 -5.08E-01 -5.06E-01 -5.05E-01 -3.30E-01 -1.74E-01 -7.70E-02 ene: -4.46E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 126 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1401E-01 -5.0799E-01 -5.0772E-01 -5.0576E-01 -5.0478E-01 -3.2998E-01 -1.7424E-01 -7.7002E-02 -4.4557E-02 1.0996E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 2.50E-05 9.86E-06 1.17E-05 5.35E-07 4.48E-07 3.33E-05 1.90E-05 1.13E-05 res: 1.25E-05 2.11E-05 ene: -5.12E-01 -5.09E-01 -5.09E-01 -5.05E-01 -5.05E-01 -3.73E-01 -1.08E-01 -3.45E-03 ene: -2.81E-03 7.44E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 127 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1168E-01 -5.0931E-01 -5.0915E-01 -5.0525E-01 -5.0507E-01 -3.7330E-01 -1.0834E-01 -3.4506E-03 -2.8052E-03 7.4426E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 3.81E-05 5.12E-06 6.06E-06 3.80E-06 3.34E-07 3.81E-05 1.28E-05 6.71E-06 res: 6.14E-06 2.15E-05 ene: -5.14E-01 -5.08E-01 -5.08E-01 -5.06E-01 -5.05E-01 -3.30E-01 -1.75E-01 -7.77E-02 ene: -4.38E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 128 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1401E-01 -5.0808E-01 -5.0761E-01 -5.0577E-01 -5.0478E-01 -3.2984E-01 -1.7468E-01 -7.7686E-02 -4.3752E-02 1.1084E-01 ,Min el dens= 1.5771E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000 ,Max el dens= 9.7273E-01 el/bohr^3 at reduced coord. 0.3333 0.1389 0.2222 ETOT 6 -61.590844589499 -1.562E-03 3.975E-05 2.337E+00 5.199E-03 3.516E-04 scprqt: = -3.2529111E-01 hartree findmin : lambda_predict 7.6871E-01 etotal_predict -6.1590844591E+01 scfcge: actual 6-1-1 7.6848E-01 -6.159084458950E+01 1.0197E+00 scfcge: predict 7.6871E-01 suff. close => next line, ilinear= 1 scfcge: scfcge: start 6-2-0 0.0000E+00 -6.159084458950E+01 1.0197E+00 ITER STEP NUMBER 7 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 7 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 9.17E-08 1.31E-07 1.17E-07 5.27E-08 8.83E-08 3.27E-07 5.80E-07 5.01E-07 res: 1.70E-07 8.91E-06 ene: -5.12E-01 -5.07E-01 -5.06E-01 -5.04E-01 -5.03E-01 -3.28E-01 -1.73E-01 -7.59E-02 ene: -4.26E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 129 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1246E-01 -5.0661E-01 -5.0625E-01 -5.0449E-01 -5.0333E-01 -3.2819E-01 -1.7322E-01 -7.5927E-02 -4.2614E-02 1.1079E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 1.21E-07 1.13E-07 1.27E-07 3.53E-08 6.02E-08 3.45E-07 6.49E-07 4.82E-07 res: 1.82E-07 8.45E-06 ene: -5.12E-01 -5.07E-01 -5.06E-01 -5.04E-01 -5.03E-01 -3.28E-01 -1.73E-01 -7.65E-02 ene: -4.25E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 130 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1244E-01 -5.0664E-01 -5.0627E-01 -5.0449E-01 -5.0332E-01 -3.2836E-01 -1.7252E-01 -7.6476E-02 -4.2503E-02 1.1072E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 1.45E-07 1.35E-07 6.03E-08 1.41E-08 7.55E-08 4.12E-07 4.47E-07 8.85E-08 res: 1.67E-07 1.03E-06 ene: -5.10E-01 -5.08E-01 -5.08E-01 -5.04E-01 -5.04E-01 -3.72E-01 -1.06E-01 -1.92E-03 ene: -1.24E-03 7.51E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 131 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1014E-01 -5.0786E-01 -5.0780E-01 -5.0380E-01 -5.0377E-01 -3.7178E-01 -1.0632E-01 -1.9241E-03 -1.2393E-03 7.5124E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 9.41E-08 2.24E-07 5.42E-08 6.89E-08 1.47E-08 2.88E-07 5.79E-07 4.96E-07 res: 9.47E-08 7.75E-06 ene: -5.12E-01 -5.07E-01 -5.06E-01 -5.04E-01 -5.03E-01 -3.28E-01 -1.73E-01 -7.59E-02 ene: -4.29E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 132 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1245E-01 -5.0659E-01 -5.0631E-01 -5.0446E-01 -5.0334E-01 -3.2835E-01 -1.7263E-01 -7.5946E-02 -4.2861E-02 1.1026E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 6.49E-08 6.81E-08 1.97E-07 1.61E-08 9.24E-08 3.63E-07 4.88E-07 1.67E-07 res: 2.08E-07 9.88E-07 ene: -5.10E-01 -5.08E-01 -5.08E-01 -5.04E-01 -5.04E-01 -3.72E-01 -1.07E-01 -1.76E-03 ene: -1.14E-03 7.56E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 133 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1021E-01 -5.0782E-01 -5.0775E-01 -5.0380E-01 -5.0379E-01 -3.7172E-01 -1.0694E-01 -1.7583E-03 -1.1402E-03 7.5558E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 8.18E-08 6.19E-08 1.99E-07 9.34E-08 1.82E-08 2.79E-07 7.50E-07 3.32E-07 res: 2.41E-07 9.98E-06 ene: -5.12E-01 -5.07E-01 -5.06E-01 -5.04E-01 -5.03E-01 -3.28E-01 -1.73E-01 -7.65E-02 ene: -4.23E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 134 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1246E-01 -5.0666E-01 -5.0620E-01 -5.0449E-01 -5.0334E-01 -3.2820E-01 -1.7308E-01 -7.6455E-02 -4.2304E-02 1.1128E-01 ,Min el dens= 1.6446E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7365E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 7 -61.591042074413 -1.975E-04 9.981E-06 4.942E-01 2.025E-04 1.490E-04 scprqt: = -3.2580071E-01 hartree nlinear, ilinear 1 1 compute new search direction energy CG update : after 2D interpolation, computation in the next plane scfcge: actual 7-2-off 8.7663E-01 -6.159104207441E+01 1.8145E-01, end=4 scfcge: ITER STEP NUMBER 8 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 8 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 1.54E-07 7.60E-08 2.72E-08 4.56E-08 1.95E-08 1.95E-07 2.54E-07 2.27E-07 res: 5.33E-08 3.21E-06 ene: -5.10E-01 -5.04E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.27E-01 -1.73E-01 -7.56E-02 ene: -4.20E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 135 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1037E-01 -5.0446E-01 -5.0409E-01 -5.0233E-01 -5.0117E-01 -3.2745E-01 -1.7251E-01 -7.5648E-02 -4.2049E-02 1.1065E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 1.41E-07 8.25E-08 2.72E-08 4.82E-08 2.65E-08 1.99E-07 2.97E-07 2.87E-07 res: 7.42E-08 3.35E-06 ene: -5.10E-01 -5.04E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.61E-02 ene: -4.19E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 136 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1035E-01 -5.0450E-01 -5.0411E-01 -5.0233E-01 -5.0115E-01 -3.2756E-01 -1.7198E-01 -7.6075E-02 -4.1940E-02 1.1056E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 1.05E-07 3.30E-08 6.30E-08 1.07E-08 3.36E-08 2.04E-07 2.53E-07 3.10E-08 res: 8.50E-08 4.57E-07 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.06E-01 -1.08E-03 ene: -5.30E-04 7.55E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 137 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0804E-01 -5.0572E-01 -5.0566E-01 -5.0163E-01 -5.0162E-01 -3.7112E-01 -1.0590E-01 -1.0787E-03 -5.3002E-04 7.5488E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 1.55E-07 6.54E-08 3.22E-08 5.06E-08 1.08E-08 1.74E-07 3.44E-07 2.29E-07 res: 3.46E-08 3.20E-06 ene: -5.10E-01 -5.04E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.56E-02 ene: -4.22E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 138 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1036E-01 -5.0445E-01 -5.0415E-01 -5.0232E-01 -5.0116E-01 -3.2756E-01 -1.7208E-01 -7.5647E-02 -4.2216E-02 1.1026E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 1.12E-07 3.80E-08 8.10E-08 8.93E-09 2.72E-08 2.21E-07 1.74E-07 5.43E-08 res: 8.56E-08 5.42E-07 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.06E-01 -9.97E-04 ene: -4.34E-04 7.58E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 139 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0810E-01 -5.0567E-01 -5.0562E-01 -5.0164E-01 -5.0162E-01 -3.7109E-01 -1.0636E-01 -9.9663E-04 -4.3381E-04 7.5763E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 1.35E-07 1.07E-07 4.21E-08 7.71E-08 6.96E-09 2.29E-07 2.02E-07 2.58E-07 res: 4.58E-08 3.21E-06 ene: -5.10E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.27E-01 -1.72E-01 -7.61E-02 ene: -4.18E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 140 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1036E-01 -5.0451E-01 -5.0406E-01 -5.0235E-01 -5.0115E-01 -3.2746E-01 -1.7241E-01 -7.6074E-02 -4.1766E-02 1.1095E-01 ,Min el dens= 1.6439E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7335E-01 el/bohr^3 at reduced coord. 0.3333 0.1389 0.2222 ETOT 8 -61.591081782404 -3.971E-05 3.348E-06 3.107E-02 1.028E-03 1.177E-03 scprqt: = -3.2617322E-01 hartree nlinear, ilinear 1 0 compute new search direction scfcge: actual 8-3-off 8.7663E-01 -6.159108178240E+01 1.2649E-02, end=2 ITER STEP NUMBER 9 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 9 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 1.34E-09 1.76E-09 1.08E-09 1.16E-09 2.14E-09 4.05E-09 8.53E-09 5.61E-09 res: 2.71E-09 7.47E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.60E-02 ene: -4.23E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 141 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1053E-01 -5.0461E-01 -5.0424E-01 -5.0249E-01 -5.0133E-01 -3.2774E-01 -1.7275E-01 -7.5951E-02 -4.2341E-02 1.1031E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 1.89E-09 1.21E-09 1.43E-09 8.37E-10 1.83E-09 3.27E-09 9.28E-09 3.64E-09 res: 3.20E-09 6.05E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.64E-02 ene: -4.22E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 142 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1051E-01 -5.0465E-01 -5.0426E-01 -5.0248E-01 -5.0132E-01 -3.2786E-01 -1.7221E-01 -7.6382E-02 -4.2233E-02 1.1022E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 2.05E-09 5.14E-10 1.43E-09 9.85E-11 2.53E-09 4.35E-09 6.38E-09 1.30E-09 res: 2.60E-09 1.51E-08 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.06E-01 -1.33E-03 ene: -8.24E-04 7.52E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 143 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0819E-01 -5.0587E-01 -5.0581E-01 -5.0179E-01 -5.0178E-01 -3.7141E-01 -1.0617E-01 -1.3272E-03 -8.2389E-04 7.5174E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 1.33E-09 3.40E-09 5.61E-10 2.87E-09 1.40E-10 3.14E-09 7.08E-09 4.75E-09 res: 9.00E-10 5.69E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.60E-02 ene: -4.25E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 144 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1051E-01 -5.0461E-01 -5.0431E-01 -5.0249E-01 -5.0131E-01 -3.2785E-01 -1.7232E-01 -7.5962E-02 -4.2480E-02 1.0989E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 8.32E-10 4.84E-10 2.47E-09 2.48E-09 1.87E-10 4.50E-09 7.14E-09 2.93E-09 res: 1.73E-09 1.45E-08 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.07E-01 -1.28E-03 ene: -7.15E-04 7.55E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 145 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0825E-01 -5.0581E-01 -5.0577E-01 -5.0181E-01 -5.0178E-01 -3.7137E-01 -1.0664E-01 -1.2790E-03 -7.1503E-04 7.5491E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 1.48E-09 5.78E-10 2.73E-09 2.82E-09 2.74E-10 4.26E-09 1.29E-08 3.51E-09 res: 2.45E-09 6.49E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.03E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.64E-02 ene: -4.21E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 146 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1051E-01 -5.0466E-01 -5.0421E-01 -5.0252E-01 -5.0131E-01 -3.2774E-01 -1.7266E-01 -7.6371E-02 -4.2057E-02 1.1063E-01 ,Min el dens= 1.6451E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7324E-01 el/bohr^3 at reduced coord. 0.3333 0.1389 0.2222 ETOT 9 -61.591083281088 -1.499E-06 7.469E-08 2.611E-02 3.061E-04 8.712E-04 scprqt: = -3.2620684E-01 hartree findmin : lambda_predict 7.6724E-01 etotal_predict -6.1591083281E+01 scfcge: actual 9-3-1 7.6742E-01 -6.159108328109E+01 1.4001E-02 scfcge: predict 7.6724E-01 suff. close => next line, ilinear= 1 scfcge: scfcge: start 9-4-0 0.0000E+00 -6.159108328109E+01 1.4001E-02 ITER STEP NUMBER 10 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 10 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 2.27E-09 1.43E-09 1.46E-09 5.80E-10 1.07E-09 2.23E-09 3.78E-09 3.35E-09 res: 3.62E-09 2.56E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.59E-02 ene: -4.23E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 147 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1052E-01 -5.0460E-01 -5.0423E-01 -5.0246E-01 -5.0129E-01 -3.2773E-01 -1.7280E-01 -7.5921E-02 -4.2319E-02 1.1028E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 2.18E-09 2.02E-09 1.51E-09 7.81E-10 1.36E-09 2.51E-09 2.94E-09 5.42E-09 res: 3.59E-09 1.84E-08 ene: -5.10E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.64E-02 ene: -4.22E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 148 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1049E-01 -5.0463E-01 -5.0425E-01 -5.0246E-01 -5.0128E-01 -3.2786E-01 -1.7220E-01 -7.6393E-02 -4.2210E-02 1.1018E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 1.28E-09 4.18E-09 7.20E-10 1.52E-09 3.04E-10 3.48E-09 3.25E-09 3.86E-09 res: 2.18E-09 4.97E-09 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.06E-01 -1.36E-03 ene: -7.89E-04 7.51E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 149 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0818E-01 -5.0585E-01 -5.0580E-01 -5.0175E-01 -5.0175E-01 -3.7141E-01 -1.0616E-01 -1.3567E-03 -7.8901E-04 7.5136E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 6.89E-10 1.32E-09 4.04E-09 1.30E-09 3.75E-10 3.49E-09 3.70E-09 5.20E-09 res: 3.87E-09 2.01E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.59E-02 ene: -4.25E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 150 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1050E-01 -5.0459E-01 -5.0429E-01 -5.0245E-01 -5.0129E-01 -3.2785E-01 -1.7231E-01 -7.5944E-02 -4.2497E-02 1.0984E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 2.61E-09 1.57E-09 1.10E-09 1.35E-09 1.83E-10 3.78E-09 5.50E-09 4.36E-09 res: 4.75E-10 5.34E-09 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.07E-01 -1.26E-03 ene: -6.88E-04 7.55E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 151 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0824E-01 -5.0581E-01 -5.0575E-01 -5.0176E-01 -5.0175E-01 -3.7136E-01 -1.0668E-01 -1.2630E-03 -6.8764E-04 7.5492E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 8.89E-10 2.92E-09 1.26E-09 1.47E-09 2.18E-10 2.81E-09 4.13E-09 5.89E-09 res: 1.15E-09 2.51E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.64E-02 ene: -4.20E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 152 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1051E-01 -5.0465E-01 -5.0419E-01 -5.0247E-01 -5.0128E-01 -3.2773E-01 -1.7269E-01 -7.6368E-02 -4.2030E-02 1.1063E-01 ,Min el dens= 1.6420E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7316E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 10 -61.591084578932 -1.298E-06 2.556E-08 6.032E-03 2.037E-04 6.674E-04 scprqt: = -3.2621425E-01 hartree nlinear, ilinear 1 1 compute new search direction energy CG update : after 2D interpolation, computation in the next plane scfcge: actual 10-4-off 8.4795E-01 -6.159108457893E+01 2.6306E-03, end=4 scfcge: ITER STEP NUMBER 11 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 11 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 4.54E-10 1.51E-10 1.63E-10 2.17E-10 2.04E-10 4.86E-10 7.56E-10 1.22E-09 res: 4.47E-10 1.60E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.59E-02 ene: -4.23E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 153 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1055E-01 -5.0463E-01 -5.0427E-01 -5.0249E-01 -5.0132E-01 -3.2770E-01 -1.7276E-01 -7.5885E-02 -4.2270E-02 1.1028E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 4.02E-10 1.85E-10 1.41E-10 2.34E-10 1.99E-10 4.86E-10 7.08E-10 1.61E-09 res: 4.09E-10 1.57E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.64E-02 ene: -4.22E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 154 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1052E-01 -5.0467E-01 -5.0428E-01 -5.0249E-01 -5.0131E-01 -3.2782E-01 -1.7217E-01 -7.6351E-02 -4.2162E-02 1.1018E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 2.83E-10 3.68E-10 1.43E-10 3.50E-11 2.60E-10 5.55E-10 1.11E-09 3.96E-10 res: 2.82E-10 2.27E-09 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.06E-01 -1.32E-03 ene: -7.41E-04 7.52E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 155 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0821E-01 -5.0589E-01 -5.0583E-01 -5.0178E-01 -5.0177E-01 -3.7137E-01 -1.0614E-01 -1.3155E-03 -7.4121E-04 7.5163E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 3.89E-10 1.37E-10 2.95E-10 6.13E-10 3.30E-11 5.57E-10 8.66E-10 1.39E-09 res: 3.68E-10 1.57E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.59E-02 ene: -4.25E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 156 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1054E-01 -5.0462E-01 -5.0432E-01 -5.0247E-01 -5.0132E-01 -3.2782E-01 -1.7227E-01 -7.5907E-02 -4.2454E-02 1.0985E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 3.61E-10 2.72E-10 9.22E-11 2.81E-10 5.57E-11 6.02E-10 1.05E-09 4.93E-10 res: 7.27E-11 2.44E-09 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.07E-01 -1.21E-03 ene: -6.44E-04 7.55E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 157 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0827E-01 -5.0584E-01 -5.0578E-01 -5.0179E-01 -5.0178E-01 -3.7133E-01 -1.0665E-01 -1.2137E-03 -6.4423E-04 7.5503E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 4.29E-10 3.00E-10 7.05E-11 2.54E-10 4.87E-11 6.09E-10 6.38E-10 2.04E-09 res: 1.20E-10 1.79E-08 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.63E-02 ene: -4.20E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 158 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1054E-01 -5.0468E-01 -5.0423E-01 -5.0250E-01 -5.0131E-01 -3.2770E-01 -1.7265E-01 -7.6327E-02 -4.1984E-02 1.1060E-01 ,Min el dens= 1.6400E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7310E-01 el/bohr^3 at reduced coord. 0.3333 0.2222 0.3056 ETOT 11 -61.591084859864 -2.809E-07 1.786E-08 6.075E-04 1.019E-04 7.693E-04 scprqt: = -3.2622452E-01 hartree nlinear, ilinear 1 0 scfcge: actual 11-5-off 8.4795E-01 -6.159108485986E+01 2.4452E-04, end=1 ITER STEP NUMBER 12 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 12 Non-SCF iterations; k pt # 1 k= -0.25000 0.50000 0.00000 band residuals: res: 7.00E-12 4.54E-12 1.73E-12 4.01E-12 1.82E-12 2.07E-11 2.80E-11 7.71E-11 res: 5.60E-12 1.40E-09 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.59E-02 ene: -4.23E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 159 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1056E-01 -5.0464E-01 -5.0427E-01 -5.0249E-01 -5.0133E-01 -3.2769E-01 -1.7276E-01 -7.5885E-02 -4.2269E-02 1.1027E-01 Non-SCF iterations; k pt # 2 k= 0.50000 -0.25000 0.00000 band residuals: res: 9.00E-12 3.66E-12 2.35E-12 3.22E-12 1.84E-12 2.35E-11 2.29E-11 8.22E-11 res: 6.79E-12 1.32E-09 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.64E-02 ene: -4.22E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 160 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1053E-01 -5.0468E-01 -5.0429E-01 -5.0249E-01 -5.0132E-01 -3.2782E-01 -1.7217E-01 -7.6352E-02 -4.2162E-02 1.1017E-01 Non-SCF iterations; k pt # 3 k= -0.25000 0.00000 0.00000 band residuals: res: 6.91E-12 4.18E-13 2.92E-12 6.81E-13 2.74E-12 4.31E-11 3.63E-11 2.71E-12 res: 6.07E-12 1.13E-10 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.06E-01 -1.31E-03 ene: -7.40E-04 7.52E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 161 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0822E-01 -5.0589E-01 -5.0584E-01 -5.0179E-01 -5.0178E-01 -3.7137E-01 -1.0614E-01 -1.3135E-03 -7.4021E-04 7.5158E-02 Non-SCF iterations; k pt # 4 k= -0.25000 0.25000 0.25000 band residuals: res: 7.31E-12 7.55E-12 3.01E-13 3.05E-12 5.27E-13 2.38E-11 2.56E-11 9.10E-11 res: 2.92E-12 1.38E-09 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.02E-01 -5.01E-01 -3.28E-01 -1.72E-01 -7.59E-02 ene: -4.25E-02 1.10E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 162 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1054E-01 -5.0463E-01 -5.0433E-01 -5.0248E-01 -5.0132E-01 -3.2782E-01 -1.7228E-01 -7.5909E-02 -4.2453E-02 1.0984E-01 Non-SCF iterations; k pt # 5 k= 0.00000 -0.25000 0.00000 band residuals: res: 3.74E-12 8.67E-13 4.68E-12 2.00E-12 5.26E-13 4.05E-11 4.11E-11 2.21E-12 res: 5.41E-12 1.09E-10 ene: -5.08E-01 -5.06E-01 -5.06E-01 -5.02E-01 -5.02E-01 -3.71E-01 -1.07E-01 -1.21E-03 ene: -6.43E-04 7.55E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 163 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.0828E-01 -5.0585E-01 -5.0579E-01 -5.0180E-01 -5.0179E-01 -3.7133E-01 -1.0665E-01 -1.2120E-03 -6.4303E-04 7.5500E-02 Non-SCF iterations; k pt # 6 k= 0.00000 0.50000 0.25000 band residuals: res: 6.59E-12 1.60E-12 4.89E-12 7.09E-12 5.19E-13 2.01E-11 2.62E-11 6.67E-11 res: 6.31E-12 1.40E-09 ene: -5.11E-01 -5.05E-01 -5.04E-01 -5.03E-01 -5.01E-01 -3.28E-01 -1.73E-01 -7.63E-02 ene: -4.20E-02 1.11E-01 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 164 eigenvalues (hartree) for 10 bands after 2 non-SCF iterations with 4 CG line minimizations -5.1054E-01 -5.0469E-01 -5.0423E-01 -5.0251E-01 -5.0132E-01 -3.2770E-01 -1.7266E-01 -7.6327E-02 -4.1984E-02 1.1059E-01 ,Min el dens= 1.6395E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500 ,Max el dens= 9.7310E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333 ETOT 12 -61.591084878816 -1.895E-08 1.404E-09 1.734E-04 1.650E-05 7.528E-04 scprqt: = -3.2622721E-01 hartree At SCF step 12, etot is converged : for the second time, diff in etot= 1.895E-08 < toldfe= 1.000E-06 Computing the polarization (Berry phase) for reciprocal vector: 0.50000 0.00000 0.00000 (in reduced coordinates) -0.04434 0.04434 0.04434 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Compute the electronic contribution to polarization istr polberry(istr) 1 -.529233636E+00 2 -.517559518E+00 3 -.551504210E+00 4 -.445081884E+00 5 -.517559518E+00 6 -.517973321E+00 7 -.551721379E+00 8 -.529670591E+00 9 -.551721378E+00 10 -.517973321E+00 11 -.517559517E+00 12 -.529233636E+00 13 -.551721378E+00 14 -.551504210E+00 15 -.551721379E+00 16 -.517559517E+00 total -.528081150E+00 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 0.443352870E-02 2 2 -.750000000E+00 total -7.455664712E-01 Summary of the results Electronic Berry phase -5.280811496E-01 Ionic phase -7.455664712E-01 Total phase -1.273647621E+00 Remapping in [-1,1] 7.263523791E-01 Polarization 1.318881473E-02 (a.u. of charge)/bohr^2 Polarization 7.545949028E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.50000 0.00000 (in reduced coordinates) 0.04434 -0.04434 0.04434 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Compute the electronic contribution to polarization istr polberry(istr) 1 -.502840871E+00 2 -.516604372E+00 3 -.538747185E+00 4 -.502840871E+00 5 -.538955057E+00 6 -.538747186E+00 7 -.426235569E+00 8 -.502840867E+00 9 -.516604372E+00 10 -.502840867E+00 11 -.502445622E+00 12 -.538747186E+00 13 -.538955057E+00 14 -.516194336E+00 15 -.538747185E+00 16 -.502445622E+00 total -.514049514E+00 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -.443352870E-02 2 2 -.750000000E+00 total -7.544335288E-01 Summary of the results Electronic Berry phase -5.140495140E-01 Ionic phase -7.544335288E-01 Total phase -1.268483043E+00 Remapping in [-1,1] 7.315169572E-01 Polarization 1.328259106E-02 (a.u. of charge)/bohr^2 Polarization 7.599602935E-01 C/m^2 Computing the polarization (Berry phase) for reciprocal vector: 0.00000 0.00000 0.50000 (in reduced coordinates) 0.04434 0.04434 -0.04434 (in cartesian coordinates - atomic units) Number of strings: 16 Number of k points in string: 2 Compute the electronic contribution to polarization istr polberry(istr) 1 -.538747185E+00 2 -.538955057E+00 3 -.502840871E+00 4 -.502840867E+00 5 -.538955057E+00 6 -.538747186E+00 7 -.538747185E+00 8 -.516604372E+00 9 -.502445622E+00 10 -.538747186E+00 11 -.502840867E+00 12 -.516604372E+00 13 -.502445622E+00 14 -.502840871E+00 15 -.516194336E+00 16 -.426235569E+00 total -.514049514E+00 (isppol= 1) Compute the ionic contributions itom itypat polion 1 1 -.443352870E-02 2 2 -.750000000E+00 total -7.544335288E-01 Summary of the results Electronic Berry phase -5.140495140E-01 Ionic phase -7.544335288E-01 Total phase -1.268483043E+00 Remapping in [-1,1] 7.315169572E-01 Polarization 1.328259106E-02 (a.u. of charge)/bohr^2 Polarization 7.599602935E-01 C/m^2 Polarization in cartesian coordinates (a.u.): (the sum of the electronic and ionic Berry phase has been fold into [-1, 1]) Electronic: -0.161667970E-01 -0.163874436E-01 -0.163874436E-01 Ionic: -0.237268461E-01 -0.235874121E-01 -0.235874121E-01 Total: 0.230061226E-01 0.229249099E-01 0.229249099E-01 Polarization in cartesian coordinates (C/m^2): (the sum of the electronic and ionic Berry phase has been fold into [-1, 1]) Electronic: -0.924979450E+00 -0.937603695E+00 -0.937603695E+00 Ionic: -0.135752586E+01 -0.134954818E+01 -0.134954818E+01 Total: 0.131628984E+01 0.131164328E+01 0.131164328E+01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.84210441E-04 sigma(3 2)= 3.65438566E-06 sigma(2 2)= 1.84181198E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.84181198E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file InPo_DS3_WFK Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.84210441E-04 sigma(3 2)= 3.65438566E-06 sigma(2 2)= 1.84181198E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.84181198E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.4191E+00 GPa] - sigma(1 1)= 5.41965759E+00 sigma(3 2)= 1.07515724E-01 - sigma(2 2)= 5.41879722E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.41879722E+00 sigma(2 1)= 0.00000000E+00 gstate : exiting == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.1277698501E+01 1.1277698501E+01 1.1277698501E+01 Bohr amu 3.09737620E+01 1.14820000E+02 berryopt -1 diemac 1.20000000E+01 ecut 2.40000000E+01 Hartree etotal1 -6.1591088473E+01 etotal2 -6.1591084879E+01 etotal3 -6.1591084879E+01 fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart2 -7.6029500061E-04 -0.0000000000E+00 -0.0000000000E+00 7.6029500061E-04 -0.0000000000E+00 -0.0000000000E+00 fcart3 7.5278363936E-04 -0.0000000000E+00 -0.0000000000E+00 -7.5278363936E-04 -0.0000000000E+00 -0.0000000000E+00 ixc 11 jdtset 1 2 3 kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 -2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -2.50000000E-01 2.50000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 kptrlen 2.25553970E+01 kptopt 1 kptrlatt 2 -2 2 -2 2 2 -2 -2 2 P mkmem1 2 P mkmem2 6 P mkmem3 6 natom 2 nband1 10 nband2 10 nband3 10 ndtset 3 ngfft 36 36 36 nkpt1 2 nkpt2 6 nkpt3 6 nstep 20 nsym1 24 nsym2 4 nsym3 4 ntypat 2 occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000 0.000000 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup1 216 spgroup2 0 spgroup3 0 strten1 1.8287262537E-04 1.8287262537E-04 1.8287262537E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 1.8421130543E-04 1.8418246804E-04 1.8418246804E-04 -3.7368882167E-06 0.0000000000E+00 0.0000000000E+00 strten3 1.8421044132E-04 1.8418119812E-04 1.8418119812E-04 3.6543856592E-06 0.0000000000E+00 0.0000000000E+00 symafm1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 symafm2 1 1 1 1 symafm3 1 1 1 1 symrel1 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 -1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1 1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0 1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1 0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 toldfe 1.00000000E-06 Hartree typat 1 2 wtk1 0.75000 0.25000 wtk2 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500 wtk3 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500 xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.4919752593E+00 1.4919752593E+00 1.4919752593E+00 xangst2 5.2917721080E-03 0.0000000000E+00 0.0000000000E+00 1.4919752592E+00 1.4919752593E+00 1.4919752593E+00 xangst3 -5.2917721080E-03 0.0000000000E+00 0.0000000000E+00 1.4919752592E+00 1.4919752593E+00 1.4919752593E+00 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.8194246252E+00 2.8194246252E+00 2.8194246252E+00 xcart2 1.0000000000E-02 0.0000000000E+00 0.0000000000E+00 2.8194246252E+00 2.8194246252E+00 2.8194246252E+00 xcart3 -1.0000000000E-02 0.0000000000E+00 0.0000000000E+00 2.8194246252E+00 2.8194246252E+00 2.8194246252E+00 xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred2 -8.8670574046E-04 8.8670574046E-04 8.8670574046E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 xred3 8.8670574046E-04 -8.8670574046E-04 -8.8670574046E-04 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 15.00000 49.00000 ================================================================================ Calculation completed. Delivered 2 WARNINGs and 2 COMMENTs to log file.