ABINIT Give name for formatted input file: ./t69.in Give name for formatted output file: t69.out Give root name for generic input files: t69i Give root name for generic output files: t69o Give root name for generic temporary files: t69 Version 4.3.2 of ABINIT (sequential version, prepared for a ibm computer) Copyright (C) 1998-2003 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/Infos/copyright 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/Infos/contributors. Please read ~ABINIT/Infos/acknowledgments.htm for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . Starting date : Tue 6 Apr 2004. - input file -> ./t69.in - output file -> t69.out - root for input files -> t69i - root for output files -> t69o instrng : 91 lines of input have been read iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 1 , psp file is ../../ppdir/12mg.pspnc read the values zionpsp= 2.0 , pspcod= 1 , lmax= 2 iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 2 , psp file is ../../ppdir/34se.pspnc read the values zionpsp= 6.0 , pspcod= 1 , lmax= 1 iofn2 : deduce mpsang = 3, n1xccc =2501. invars1m : enter jdtset= 1 ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symspgr : the symmetry operation no. 2 is an inversion symaxes : the symmetry operation no. 3 is a 2-axis symplanes : the symmetry operation no. 4 is an a,b, or c plane symaxes : the symmetry operation no. 5 is a 2_1-axis symplanes : the symmetry operation no. 6 is a mirror plane symaxes : the symmetry operation no. 7 is a 2-axis symplanes : the symmetry operation no. 8 is a mirror plane symspgr : the symmetry operation no. 9 is a pure translation symspgr : the symmetry operation no. 10 is an inversion symaxes : the symmetry operation no. 11 is a 2_1-axis symplanes : the symmetry operation no. 12 is an n plane symaxes : the symmetry operation no. 13 is a 2_1-axis symplanes : the symmetry operation no. 14 is an n plane symaxes : the symmetry operation no. 15 is a 2_1-axis symplanes : the symmetry operation no. 16 is an a,b, or c plane symspgr : spgroup= 63 Cm c m (=D2h^17) getkgrid : length of smallest supercell vector (bohr)= 3.159930E+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 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 12 and mkmem = 12, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 12 and mkqmem = 12, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 12 and mk1mem = 12, ground state wf handled in core. invars1m : enter jdtset= 2 ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symspgr : the symmetry operation no. 2 is an inversion symaxes : the symmetry operation no. 3 is a 2-axis symplanes : the symmetry operation no. 4 is an a,b, or c plane symaxes : the symmetry operation no. 5 is a 2_1-axis symplanes : the symmetry operation no. 6 is a mirror plane symaxes : the symmetry operation no. 7 is a 2-axis symplanes : the symmetry operation no. 8 is a mirror plane symspgr : the symmetry operation no. 9 is a pure translation symspgr : the symmetry operation no. 10 is an inversion symaxes : the symmetry operation no. 11 is a 2_1-axis symplanes : the symmetry operation no. 12 is an n plane symaxes : the symmetry operation no. 13 is a 2_1-axis symplanes : the symmetry operation no. 14 is an n plane symaxes : the symmetry operation no. 15 is a 2_1-axis symplanes : the symmetry operation no. 16 is an a,b, or c plane symspgr : spgroup= 63 Cm c m (=D2h^17) getkgrid : length of smallest supercell vector (bohr)= 3.159930E+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 invars1: mkmem undefined in the input file. Use default mkmem = nkpt invars1: With nkpt_me= 21 and mkmem = 21, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 21 and mkqmem = 21, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 21 and mk1mem = 21, ground state wf handled in core. invars1m : enter jdtset= 3 ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symspgr : the symmetry operation no. 2 is an inversion symaxes : the symmetry operation no. 3 is a 2-axis symplanes : the symmetry operation no. 4 is an a,b, or c plane symaxes : the symmetry operation no. 5 is a 2_1-axis symplanes : the symmetry operation no. 6 is a mirror plane symaxes : the symmetry operation no. 7 is a 2-axis symplanes : the symmetry operation no. 8 is a mirror plane symspgr : the symmetry operation no. 9 is a pure translation symspgr : the symmetry operation no. 10 is an inversion symaxes : the symmetry operation no. 11 is a 2_1-axis symplanes : the symmetry operation no. 12 is an n plane symaxes : the symmetry operation no. 13 is a 2_1-axis symplanes : the symmetry operation no. 14 is an n plane symaxes : the symmetry operation no. 15 is a 2_1-axis symplanes : the symmetry operation no. 16 is an a,b, or c plane symspgr : spgroup= 63 Cm c m (=D2h^17) getkgrid : length of smallest supercell vector (bohr)= 3.159930E+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= 12 and mkmem = 12, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 12 and mkqmem = 12, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 12 and mk1mem = 12, ground state wf handled in core. invars1m : enter jdtset= 4 ingeo : takes atomic coordinates from input array xred symspgr : the symmetry operation no. 1 is the identity symspgr : the symmetry operation no. 2 is an inversion symaxes : the symmetry operation no. 3 is a 2-axis symplanes : the symmetry operation no. 4 is an a,b, or c plane symaxes : the symmetry operation no. 5 is a 2_1-axis symplanes : the symmetry operation no. 6 is a mirror plane symaxes : the symmetry operation no. 7 is a 2-axis symplanes : the symmetry operation no. 8 is a mirror plane symspgr : the symmetry operation no. 9 is a pure translation symspgr : the symmetry operation no. 10 is an inversion symaxes : the symmetry operation no. 11 is a 2_1-axis symplanes : the symmetry operation no. 12 is an n plane symaxes : the symmetry operation no. 13 is a 2_1-axis symplanes : the symmetry operation no. 14 is an n plane symaxes : the symmetry operation no. 15 is a 2_1-axis symplanes : the symmetry operation no. 16 is an a,b, or c plane symspgr : spgroup= 63 Cm c m (=D2h^17) getkgrid : length of smallest supercell vector (bohr)= 3.159930E+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= 12 and mkmem = 12, ground state wf handled in core. invars1: mkqmem undefined in the input file. Use default mkqmem = nkpt invars1: With nkpt_me= 12 and mkqmem = 12, ground state wf handled in core. invars1: mk1mem undefined in the input file. Use default mk1mem = nkpt invars1: With nkpt_me= 12 and mk1mem = 12, ground state wf handled in core. DATASET 1 : space group Cm c m (# 63); Bravais oC (1-face-center ortho.) invars2: take the default value of fband= 1.25000000E-01 getkgrid : length of smallest supercell vector (bohr)= 3.159930E+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 0.00 For input ecut= 8.000000E+00 best grid ngfft= 24 24 36 max ecut= 9.761814E+00 getng: value of mgfft= 36 and nfft= 20736 getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 36 getmpw: optimal value of mpw= 762 iofn2 : deduce lmnmax = 4, lnmax = 2, lmnmaxso= 4, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 2 lnmax = 2 mband = 3 mffmem = 1 P mgfft = 36 mkmem = 12 mpssoang= 3 mpw = 762 mqgrid = 1201 natom = 2 nfft = 20736 nkpt = 12 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 5.706 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.421 Mbytes ; DEN or POT disk file : 0.160 Mbytes. ================================================================================ Biggest array : f_fftgr(disk), with 1.5840 MBytes. memana : allocated an array of 1.584 Mbytes, for testing purposes. memana : allocated 5.706 Mbytes, for testing purposes. The job will continue. DATASET 2 : space group Cm c m (# 63); Bravais oC (1-face-center ortho.) getkgrid : length of smallest supercell vector (bohr)= 3.159930E+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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 8.000000E+00 best grid ngfft= 24 24 36 max ecut= 9.761814E+00 getng: value of mgfft= 36 and nfft= 20736 getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 36 getmpw: optimal value of mpw= 760 iofn2 : deduce lmnmax = 4, lnmax = 2, lmnmaxso= 4, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = -2 ixc = 1 lmnmax = 2 lnmax = 2 mband = 16 mffmem = 1 P mgfft = 36 mkmem = 21 mpssoang= 3 mpw = 760 mqgrid = 1201 natom = 2 nfft = 20736 nkpt = 21 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 7.735 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 3.898 Mbytes ; DEN or POT disk file : 0.160 Mbytes. ================================================================================ Biggest array : cg(disk), with 3.8985 MBytes. memana : allocated an array of 3.898 Mbytes, for testing purposes. memana : allocated 7.735 Mbytes, for testing purposes. The job will continue. DATASET 3 : space group Cm c m (# 63); Bravais oC (1-face-center ortho.) getkgrid : length of smallest supercell vector (bohr)= 3.159930E+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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 8.000000E+00 best grid ngfft= 24 24 36 max ecut= 9.761814E+00 getng: value of mgfft= 36 and nfft= 20736 getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 36 getmpw: optimal value of mpw= 762 iofn2 : deduce lmnmax = 4, lnmax = 2, lmnmaxso= 4, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 2 lnmax = 2 mband = 25 mffmem = 1 P mgfft = 36 mkmem = 12 mpssoang= 3 mpw = 762 mqgrid = 1201 natom = 2 nfft = 20736 nkpt = 12 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 8.838 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 3.490 Mbytes ; DEN or POT disk file : 0.160 Mbytes. ================================================================================ Biggest array : cg(disk), with 3.4902 MBytes. memana : allocated an array of 3.490 Mbytes, for testing purposes. memana : allocated 8.838 Mbytes, for testing purposes. The job will continue. DATASET 4 : space group Cm c m (# 63); Bravais oC (1-face-center ortho.) getkgrid : length of smallest supercell vector (bohr)= 3.159930E+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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 For input ecut= 8.000000E+00 best grid ngfft= 24 24 36 max ecut= 9.761814E+00 getng: value of mgfft= 36 and nfft= 20736 getng: values of ngfft(4),ngfft(5),ngfft(6) 25 25 36 getmpw: optimal value of mpw= 762 iofn2 : deduce lmnmax = 4, lnmax = 2, lmnmaxso= 4, lnmaxso= 2. memory : analysis of memory needs ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 2 lnmax = 2 mband = 100 mffmem = 1 P mgfft = 36 mkmem = 12 mpssoang= 3 mpw = 762 mqgrid = 1201 natom = 2 nfft = 20736 nkpt = 12 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 2 occopt = 1 ================================================================================ P This job should need less than 19.739 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 13.955 Mbytes ; DEN or POT disk file : 0.160 Mbytes. ================================================================================ Biggest array : cg(disk), with 13.9546 MBytes. memana : allocated an array of 13.955 Mbytes, for testing purposes. memana : allocated 19.739 Mbytes, for testing purposes. The job will continue. -outvars: echo values of preprocessed input variables -------- acell 7.9000000000E+00 7.9000000000E+00 7.9000000000E+00 Bohr amu 2.43050000E+01 7.89600000E+01 bdgw4 8 9 diemac 1.20000000E+01 ecut 8.00000000E+00 Hartree ecuteps1 0.00000000E+00 Hartree ecuteps2 0.00000000E+00 Hartree ecuteps3 6.00000000E+00 Hartree ecuteps4 0.00000000E+00 Hartree ecutsigx1 0.00000000E+00 Hartree ecutsigx2 0.00000000E+00 Hartree ecutsigx3 0.00000000E+00 Hartree ecutsigx4 6.00000000E+00 Hartree ecutwfn1 0.00000000E+00 Hartree ecutwfn2 0.00000000E+00 Hartree ecutwfn3 3.60000000E+00 Hartree ecutwfn4 5.00000000E+00 Hartree getden1 0 getden2 -1 getden3 0 getden4 0 getscr1 0 getscr2 0 getscr3 0 getscr4 -1 getkss1 0 getkss2 0 getkss3 -1 getkss4 -2 iscf1 5 iscf2 -2 iscf3 5 iscf4 5 istwfk2 1 0 1 0 0 0 1 0 0 0 0 0 0 0 1 0 1 0 0 0 1 jdtset 1 2 3 4 kpt1 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 3.75000000E-01 -1.25000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 2.50000000E-01 5.00000000E-01 0.00000000E+00 2.50000000E-01 2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 2.50000000E-01 2.50000000E-01 -2.50000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 2.50000000E-01 5.00000000E-01 -2.50000000E-01 2.50000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 5.00000000E-01 kpt3 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 3.75000000E-01 -1.25000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 kpt4 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 -3.75000000E-01 1.25000000E-01 1.25000000E-01 -1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 -3.75000000E-01 3.75000000E-01 1.25000000E-01 1.25000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 1.25000000E-01 3.75000000E-01 -3.75000000E-01 1.25000000E-01 3.75000000E-01 -1.25000000E-01 1.25000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 3.75000000E-01 -3.75000000E-01 3.75000000E-01 3.75000000E-01 kptgw4 0.00000000E+00 0.00000000E+00 0.00000000E+00 kptrlen 3.15993048E+01 kptopt 1 kptrlatt 4 0 0 0 4 0 0 0 4 P mkmem1 12 P mkmem2 21 P mkmem3 12 P mkmem4 12 natom 2 nband1 3 nband2 16 nband3 25 nband4 100 nbdbuf1 0 nbdbuf2 2 nbdbuf3 0 nbdbuf4 0 ndtset 4 ngfft 24 24 36 nkptgw1 0 nkptgw2 0 nkptgw3 0 nkptgw4 1 nkpt1 12 nkpt2 21 nkpt3 12 nkpt4 12 nstep 90 nsym 8 ntypat 2 occ1 2.000000 2.000000 0.000000 occ3 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 occ4 2.000000 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 optdriver1 0 optdriver2 0 optdriver3 3 optdriver4 4 ppmfrq1 0.00000000E+00 Hartree ppmfrq2 0.00000000E+00 Hartree ppmfrq3 6.13713745E-01 Hartree ppmfrq4 0.00000000E+00 Hartree prtden1 1 prtden2 0 prtden3 0 prtden4 0 rprim 5.0000000000E-01 -8.6600000000E-01 0.0000000000E+00 5.0000000000E-01 8.6600000000E-01 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.6200000000E+00 shiftk1 5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk2 0.00000000E+00 0.00000000E+00 0.00000000E+00 shiftk3 5.00000000E-01 5.00000000E-01 5.00000000E-01 shiftk4 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 63 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 tnons 0.0000000 0.0000000 0.0000000 -0.0001000 -0.0001000 0.5000000 -0.0001000 -0.0001000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0001000 -0.0001000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0001000 -0.0001000 0.0000000 tolwfr 1.00000000E-10 typat 1 1 wtk1 0.06250 0.12500 0.12500 0.06250 0.06250 0.06250 0.06250 0.12500 0.12500 0.06250 0.06250 0.06250 wtk2 0.01563 0.06250 0.03125 0.03125 0.06250 0.03125 0.01563 0.03125 0.12500 0.06250 0.06250 0.12500 0.06250 0.03125 0.01563 0.06250 0.03125 0.03125 0.06250 0.03125 0.01563 wtk3 0.06250 0.12500 0.12500 0.06250 0.06250 0.06250 0.06250 0.12500 0.12500 0.06250 0.06250 0.06250 wtk4 0.06250 0.12500 0.12500 0.06250 0.06250 0.06250 0.06250 0.12500 0.12500 0.06250 0.06250 0.06250 xangst 2.0900409478E+00 1.2066503072E+00 0.0000000000E+00 2.0900409478E+00 -1.2066503072E+00 3.3862049559E+00 xcart 3.9496050000E+00 2.2802386200E+00 0.0000000000E+00 3.9496050000E+00 -2.2802386200E+00 6.3990000000E+00 xred 3.3330000000E-01 6.6660000000E-01 0.0000000000E+00 6.6660000000E-01 3.3330000000E-01 5.0000000000E-01 znucl 12.00000 34.00000 ================================================================================ 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. chkinp: Checking input parameters for consistency, jdtset= 4. ================================================================================ == DATASET 1 ================================================================== iofn2 : deduce lmnmax = 4, lnmax = 2, lmnmaxso= 4, lnmaxso= 2. Unit cell volume ucvol= 6.9169427E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.19998544E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 36 ecut(hartree)= 8.000 => boxcut(ratio)= 2.20928 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 9.761814 Hartrees makes boxcut=2 - pspatm: opening atomic psp file ../../ppdir/12mg.pspnc Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994 12.00000 2.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg pspatm: epsatm= -1.54393848 --- l ekb(1:nproj) --> 0 1.755924 1 0.853613 pspatm: atomic psp has been read and splines computed - pspatm: opening atomic psp file ../../ppdir/34se.pspnc Troullier-Martins psp for element Se Thu Oct 27 17:37:31 EDT 1994 34.00000 6.00000 940714 znucl, zion, pspdat 1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 9.068 20.364 1 1.8424568 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 5.300 11.403 0 1.8424568 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.85251755370876 0.58085246563034 3.22255112745851 rchrg,fchrg,qchrg pspatm: epsatm= 30.96134535 --- l ekb(1:nproj) --> 0 3.199204 pspatm: atomic psp has been read and splines computed -1.23515078E+01 ecore*ucvol(ha*bohr**3) wfconv: 3 bands initialized randomly with npw= 749, for ikpt= 1 wfconv: 3 bands initialized randomly with npw= 747, for ikpt= 2 wfconv: 3 bands initialized randomly with npw= 752, for ikpt= 3 wfconv: 3 bands initialized randomly with npw= 738, for ikpt= 4 wfconv: 3 bands initialized randomly with npw= 751, for ikpt= 5 wfconv: 3 bands initialized randomly with npw= 750, for ikpt= 6 wfconv: 3 bands initialized randomly with npw= 741, for ikpt= 7 wfconv: 3 bands initialized randomly with npw= 753, for ikpt= 8 wfconv: 3 bands initialized randomly with npw= 746, for ikpt= 9 wfconv: 3 bands initialized randomly with npw= 739, for ikpt= 10 wfconv: 3 bands initialized randomly with npw= 762, for ikpt= 11 wfconv: 3 bands initialized randomly with npw= 749, for ikpt= 12 setup2: Arith. and geom. avg. npw (full set) are 748.438 748.415 symatm: atom number 1 is reached starting at atom 1 2 1 2 2 1 2 1 symatm: atom number 2 is reached starting at atom 2 1 2 1 1 2 1 2 initro : for itypat= 1, take decay length= 1.6000, initro : indeed, coreel= 10.0000, nval= 2 and densty= 0.0000E+00. initro : for itypat= 2, take decay length= 0.9500, initro : indeed, coreel= 28.0000, nval= 6 and densty= 0.0000E+00. ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ewald : nr and ng are 2 and 25 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 36 ecut(hartree)= 8.000 => boxcut(ratio)= 2.20928 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 9.761814 Hartrees makes boxcut=2 ITER STEP NUMBER 1 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 1 Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band residuals: res: 3.47E-02 1.51E-02 4.53E-03 ene: -1.04E-01 -3.29E-02 4.39E-02 res: 2.68E-04 3.66E-04 2.45E-04 ene: -1.32E-01 -4.67E-02 1.99E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 1 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -1.3185E-01 -4.6694E-02 1.9940E-02 Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band residuals: res: 8.97E-03 4.83E-03 7.74E-03 ene: -5.29E-02 -1.35E-02 3.27E-02 res: 3.74E-05 3.70E-06 6.25E-05 ene: -6.96E-02 -1.77E-02 2.02E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 2 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -6.9577E-02 -1.7694E-02 2.0209E-02 Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band residuals: res: 1.71E-02 6.46E-03 5.94E-03 ene: -9.58E-02 -1.72E-02 6.77E-02 res: 9.78E-05 5.73E-05 6.87E-04 ene: -1.06E-01 -2.24E-02 4.28E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 3 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -1.0616E-01 -2.2370E-02 4.2760E-02 Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band residuals: res: 3.56E-02 1.23E-02 3.78E-03 ene: -1.10E-01 -5.00E-02 1.48E-02 res: 3.82E-04 3.06E-04 2.87E-04 ene: -1.45E-01 -5.93E-02 7.75E-03 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 4 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -1.4469E-01 -5.9279E-02 7.7502E-03 Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band residuals: res: 6.58E-03 2.33E-03 1.77E-03 ene: -3.82E-02 -2.10E-02 3.09E-02 res: 1.32E-05 6.51E-06 3.02E-05 ene: -4.04E-02 -2.36E-02 2.65E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 5 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -4.0413E-02 -2.3602E-02 2.6532E-02 Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band residuals: res: 1.02E-02 2.51E-03 3.31E-03 ene: -8.60E-02 -7.83E-03 1.91E-02 res: 4.38E-05 3.49E-05 1.73E-05 ene: -9.39E-02 -1.34E-02 1.61E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 6 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -9.3873E-02 -1.3402E-02 1.6061E-02 Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band residuals: res: 1.95E-02 4.40E-02 6.64E-03 ene: -9.57E-02 -5.48E-02 1.05E-01 res: 8.03E-05 1.89E-04 3.17E-04 ene: -1.17E-01 -8.79E-02 8.76E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 7 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -1.1713E-01 -8.7936E-02 8.7591E-02 Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band residuals: res: 5.66E-03 5.50E-03 1.62E-03 ene: -5.04E-02 -1.96E-02 1.38E-02 res: 4.23E-05 4.72E-05 6.48E-05 ene: -5.54E-02 -2.91E-02 4.87E-03 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 8 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -5.5439E-02 -2.9109E-02 4.8696E-03 Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band residuals: res: 1.98E-02 1.43E-02 1.09E-02 ene: -8.05E-02 -5.01E-02 1.08E-01 res: 1.79E-04 1.46E-04 7.57E-04 ene: -9.13E-02 -6.29E-02 6.19E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 9 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -9.1265E-02 -6.2934E-02 6.1937E-02 Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band residuals: res: 1.63E-02 1.44E-02 5.89E-03 ene: -1.15E-01 -8.95E-02 8.01E-02 res: 1.50E-04 1.32E-04 2.22E-05 ene: -1.30E-01 -1.01E-01 7.66E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 10 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -1.2996E-01 -1.0081E-01 7.6605E-02 Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band residuals: res: 4.61E-03 3.70E-03 2.20E-03 ene: -2.43E-02 -1.09E-02 2.15E-02 res: 1.51E-05 2.50E-05 3.08E-04 ene: -2.74E-02 -1.48E-02 1.24E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 11 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -2.7360E-02 -1.4759E-02 1.2403E-02 Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band residuals: res: 7.17E-03 7.04E-03 2.83E-03 ene: -7.45E-02 -4.58E-02 3.94E-02 res: 3.03E-05 6.63E-05 5.04E-05 ene: -7.94E-02 -5.10E-02 2.68E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 12 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -7.9393E-02 -5.0973E-02 2.6787E-02 ,Min el dens= 2.1508E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2500 ,Max el dens= 1.0625E-02 el/bohr^3 at reduced coord. 0.3750 0.6250 0.8611 ETOT 1 -2.1311058459647 -2.131E+00 7.568E-04 1.932E-01 4.281E-04 4.281E-04 scprqt: = -2.2688218E-01 hartree scfcge: scfcge:istep-iline_cge-ilinmin lambda etot resid scfcge: actual 1-0-0 0.0000E+00 -2.131105845965E+00 1.2222E-01 ITER STEP NUMBER 2 vtorho : nnsclo_now= 2, note that nnsclo,dbl_nnsclo,istep= 0 0 2 Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band residuals: res: 1.56E-08 2.71E-07 7.91E-08 ene: -1.31E-01 -4.55E-02 2.14E-02 res: 5.20E-11 4.88E-11 2.67E-11 ene: -1.31E-01 -4.55E-02 2.14E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 13 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.3051E-01 -4.5532E-02 2.1393E-02 Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band residuals: res: 1.57E-07 7.77E-08 1.19E-07 ene: -6.83E-02 -1.66E-02 2.16E-02 res: 3.38E-11 1.91E-11 5.22E-11 ene: -6.83E-02 -1.66E-02 2.16E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 14 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -6.8287E-02 -1.6591E-02 2.1632E-02 Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band residuals: res: 6.72E-07 2.35E-07 1.00E-04 ene: -1.05E-01 -2.14E-02 4.15E-02 res: 8.22E-12 6.67E-11 1.39E-06 ene: -1.05E-01 -2.14E-02 4.14E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 15 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -1.0504E-01 -2.1417E-02 4.1448E-02 Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band residuals: res: 2.54E-08 1.03E-07 6.87E-08 ene: -1.43E-01 -5.81E-02 9.23E-03 res: 1.69E-11 9.36E-11 6.53E-11 ene: -1.43E-01 -5.81E-02 9.23E-03 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 16 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.4337E-01 -5.8064E-02 9.2312E-03 Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band residuals: res: 4.10E-09 4.20E-08 9.77E-08 ene: -3.93E-02 -2.23E-02 2.77E-02 res: 1.63E-11 1.78E-11 1.23E-10 ene: -3.93E-02 -2.23E-02 2.77E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 17 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -3.9273E-02 -2.2256E-02 2.7683E-02 Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band residuals: res: 4.70E-08 2.12E-08 4.65E-08 ene: -9.26E-02 -1.24E-02 1.76E-02 res: 1.20E-11 2.92E-11 2.31E-11 ene: -9.26E-02 -1.24E-02 1.76E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 18 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -9.2564E-02 -1.2352E-02 1.7574E-02 Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band residuals: res: 1.01E-07 5.30E-07 6.08E-07 ene: -1.16E-01 -8.68E-02 8.88E-02 res: 1.97E-11 8.13E-11 1.31E-09 ene: -1.16E-01 -8.68E-02 8.88E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 19 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -1.1581E-01 -8.6770E-02 8.8786E-02 Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band residuals: res: 6.12E-09 8.03E-08 4.51E-07 ene: -5.42E-02 -2.80E-02 6.34E-03 res: 2.12E-11 2.45E-11 3.88E-11 ene: -5.42E-02 -2.80E-02 6.34E-03 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 20 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -5.4170E-02 -2.8003E-02 6.3439E-03 Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band residuals: res: 1.65E-06 4.69E-07 5.43E-06 ene: -9.05E-02 -6.17E-02 6.28E-02 res: 3.36E-10 8.96E-11 1.43E-08 ene: -9.05E-02 -6.17E-02 6.28E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 21 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -9.0467E-02 -6.1731E-02 6.2809E-02 Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band residuals: res: 1.13E-07 9.48E-08 8.71E-08 ene: -1.29E-01 -9.95E-02 7.79E-02 res: 4.52E-11 4.11E-11 4.43E-11 ene: -1.29E-01 -9.95E-02 7.79E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 22 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.2863E-01 -9.9486E-02 7.7943E-02 Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band residuals: res: 6.14E-08 1.61E-07 2.27E-06 ene: -2.63E-02 -1.37E-02 1.35E-02 res: 4.30E-11 1.60E-11 9.58E-09 ene: -2.63E-02 -1.37E-02 1.35E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 23 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -2.6336E-02 -1.3680E-02 1.3518E-02 Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band residuals: res: 4.58E-08 1.22E-07 4.94E-07 ene: -7.81E-02 -4.97E-02 2.82E-02 res: 7.93E-12 2.80E-11 1.27E-10 ene: -7.81E-02 -4.97E-02 2.82E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 24 eigenvalues (hartree) for 3 bands after 3 non-SCF iterations with 4 CG line minimizations -7.8097E-02 -4.9736E-02 2.8169E-02 ,Min el dens= 2.1118E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2500 ,Max el dens= 1.0613E-02 el/bohr^3 at reduced coord. 0.5000 0.5833 0.9444 ETOT 2 -2.1314653225373 -3.595E-04 1.394E-06 1.273E-02 2.691E-05 4.012E-04 scprqt: = -2.2678659E-01 hartree findmin : lambda_predict 1.3528E+00 etotal_predict -2.1314682645E+00 scfcge: actual 2-0-1 1.0000E+00 -2.131465322537E+00 6.9763E-03 scfcge: predict 1.3528E+00 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= 0.12500 0.12500 0.12500 band residuals: res: 1.42E-09 1.02E-08 1.19E-08 ene: -1.31E-01 -4.56E-02 2.14E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 25 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.3056E-01 -4.5632E-02 2.1387E-02 Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band residuals: res: 1.09E-09 1.21E-08 1.03E-08 ene: -6.83E-02 -1.67E-02 2.16E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 26 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -6.8349E-02 -1.6725E-02 2.1614E-02 Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band residuals: res: 7.64E-10 1.75E-08 8.62E-08 ene: -1.05E-01 -2.15E-02 4.14E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 27 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0509E-01 -2.1541E-02 4.1396E-02 Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band residuals: res: 2.64E-09 9.05E-09 9.51E-09 ene: -1.43E-01 -5.82E-02 9.23E-03 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 28 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.4342E-01 -5.8157E-02 9.2322E-03 Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band residuals: res: 2.39E-09 5.41E-09 1.13E-08 ene: -3.94E-02 -2.23E-02 2.76E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 29 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9393E-02 -2.2304E-02 2.7569E-02 Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band residuals: res: 3.06E-09 2.10E-09 5.35E-09 ene: -9.26E-02 -1.25E-02 1.76E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 30 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -9.2622E-02 -1.2504E-02 1.7586E-02 Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band residuals: res: 7.47E-10 1.37E-08 1.97E-08 ene: -1.16E-01 -8.68E-02 8.87E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 31 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1586E-01 -8.6830E-02 8.8709E-02 Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band residuals: res: 2.40E-09 8.02E-09 7.46E-09 ene: -5.42E-02 -2.81E-02 6.35E-03 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 32 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -5.4243E-02 -2.8127E-02 6.3482E-03 Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band residuals: res: 7.72E-10 1.31E-08 1.48E-08 ene: -9.05E-02 -6.18E-02 6.27E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 33 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -9.0523E-02 -6.1801E-02 6.2745E-02 Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band residuals: res: 1.19E-09 1.09E-08 1.08E-08 ene: -1.29E-01 -9.95E-02 7.79E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 34 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.2868E-01 -9.9543E-02 7.7893E-02 Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band residuals: res: 4.22E-10 8.70E-09 1.20E-08 ene: -2.65E-02 -1.38E-02 1.35E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 35 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -2.6478E-02 -1.3810E-02 1.3514E-02 Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band residuals: res: 3.25E-09 6.89E-09 1.02E-08 ene: -7.82E-02 -4.98E-02 2.81E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 36 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -7.8161E-02 -4.9818E-02 2.8142E-02 ,Min el dens= 2.1031E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2500 ,Max el dens= 1.0619E-02 el/bohr^3 at reduced coord. 0.5000 0.5833 0.9444 ETOT 3 -2.1314683793236 -3.057E-06 8.624E-08 2.848E-03 6.189E-07 4.006E-04 scprqt: = -2.2675082E-01 hartree findmin : lambda_predict 1.3706E+00 etotal_predict -2.1314683864E+00 scfcge: actual 3-0-2 1.3528E+00 -2.131468379324E+00 1.9454E-03 scfcge: predict 1.3706E+00 suff. close => next line, ilinear= 0 scfcge: scfcge: start 3-1-0 0.0000E+00 -2.131468379324E+00 1.9454E-03 ITER STEP NUMBER 4 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 4 Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band residuals: res: 2.69E-10 7.33E-10 6.10E-10 ene: -1.31E-01 -4.56E-02 2.14E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 37 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.3053E-01 -4.5615E-02 2.1412E-02 Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band residuals: res: 6.47E-10 1.12E-09 6.73E-10 ene: -6.83E-02 -1.67E-02 2.16E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 38 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -6.8330E-02 -1.6711E-02 2.1644E-02 Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band residuals: res: 4.24E-10 5.39E-10 3.72E-09 ene: -1.05E-01 -2.15E-02 4.14E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 39 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0506E-01 -2.1531E-02 4.1411E-02 Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band residuals: res: 6.65E-11 6.50E-10 5.45E-10 ene: -1.43E-01 -5.81E-02 9.26E-03 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 40 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.4339E-01 -5.8139E-02 9.2589E-03 Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band residuals: res: 1.16E-11 1.93E-10 1.93E-10 ene: -3.94E-02 -2.23E-02 2.76E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 41 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -3.9361E-02 -2.2317E-02 2.7596E-02 Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band residuals: res: 7.89E-10 1.45E-09 1.44E-09 ene: -9.26E-02 -1.25E-02 1.76E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 42 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -9.2597E-02 -1.2512E-02 1.7630E-02 Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band residuals: res: 3.09E-10 6.23E-10 3.75E-10 ene: -1.16E-01 -8.68E-02 8.87E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 43 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1584E-01 -8.6807E-02 8.8720E-02 Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band residuals: res: 7.43E-10 1.91E-10 2.93E-10 ene: -5.42E-02 -2.81E-02 6.39E-03 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 44 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -5.4227E-02 -2.8120E-02 6.3899E-03 Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band residuals: res: 6.17E-10 1.05E-09 1.20E-09 ene: -9.05E-02 -6.18E-02 6.28E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 45 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -9.0499E-02 -6.1781E-02 6.2766E-02 Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band residuals: res: 2.62E-10 5.33E-10 2.63E-10 ene: -1.29E-01 -9.95E-02 7.79E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 46 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.2865E-01 -9.9518E-02 7.7908E-02 Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band residuals: res: 1.52E-10 6.03E-10 3.86E-10 ene: -2.65E-02 -1.38E-02 1.36E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 47 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -2.6457E-02 -1.3831E-02 1.3574E-02 Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band residuals: res: 8.98E-10 1.78E-09 1.69E-09 ene: -7.81E-02 -4.98E-02 2.82E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 48 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -7.8137E-02 -4.9801E-02 2.8166E-02 ,Min el dens= 2.1000E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2500 ,Max el dens= 1.0630E-02 el/bohr^3 at reduced coord. 0.5000 0.5833 0.9444 ETOT 4 -2.1314688182842 -4.390E-07 3.723E-09 1.399E-04 2.417E-06 3.981E-04 scprqt: = -2.2674168E-01 hartree nlinear, ilinear 0 0 compute new search direction scfcge: actual 4-1-off 1.0000E+00 -2.131468818284E+00 6.3944E-05, end=2 ITER STEP NUMBER 5 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 5 Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band residuals: res: 5.31E-11 1.68E-10 1.30E-10 ene: -1.31E-01 -4.56E-02 2.14E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 49 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.3054E-01 -4.5624E-02 2.1412E-02 Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band residuals: res: 9.50E-11 1.72E-10 1.94E-10 ene: -6.83E-02 -1.67E-02 2.16E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 50 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -6.8336E-02 -1.6723E-02 2.1644E-02 Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band residuals: res: 4.45E-11 2.24E-10 3.37E-10 ene: -1.05E-01 -2.15E-02 4.14E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 51 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.0507E-01 -2.1543E-02 4.1405E-02 Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band residuals: res: 7.73E-11 1.50E-10 1.17E-10 ene: -1.43E-01 -5.81E-02 9.26E-03 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 52 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.4339E-01 -5.8146E-02 9.2597E-03 Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band residuals: res: 2.33E-12 7.64E-11 8.87E-11 ene: -3.94E-02 -2.23E-02 2.76E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 53 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -3.9366E-02 -2.2332E-02 2.7590E-02 Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band residuals: res: 6.40E-11 1.40E-10 1.75E-10 ene: -9.26E-02 -1.25E-02 1.76E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 54 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -9.2600E-02 -1.2532E-02 1.7638E-02 Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band residuals: res: 3.82E-11 1.72E-10 2.34E-10 ene: -1.16E-01 -8.68E-02 8.87E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 55 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.1584E-01 -8.6811E-02 8.8711E-02 Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band residuals: res: 1.13E-11 8.14E-11 9.49E-11 ene: -5.42E-02 -2.81E-02 6.40E-03 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 56 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -5.4234E-02 -2.8133E-02 6.3959E-03 Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band residuals: res: 7.00E-11 2.68E-10 2.77E-10 ene: -9.05E-02 -6.18E-02 6.28E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 57 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -9.0503E-02 -6.1786E-02 6.2761E-02 Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band residuals: res: 4.86E-11 1.34E-10 1.15E-10 ene: -1.29E-01 -9.95E-02 7.79E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 58 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -1.2865E-01 -9.9522E-02 7.7902E-02 Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band residuals: res: 2.19E-11 9.29E-11 5.69E-11 ene: -2.65E-02 -1.39E-02 1.36E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 59 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -2.6466E-02 -1.3854E-02 1.3585E-02 Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band residuals: res: 8.63E-11 3.31E-10 2.83E-10 ene: -7.81E-02 -4.98E-02 2.82E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 60 eigenvalues (hartree) for 3 bands after 2 non-SCF iterations with 4 CG line minimizations -7.8141E-02 -4.9808E-02 2.8164E-02 ,Min el dens= 2.0984E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2500 ,Max el dens= 1.0634E-02 el/bohr^3 at reduced coord. 0.3333 0.5833 0.8611 ETOT 5 -2.1314688565411 -3.826E-08 3.372E-10 5.540E-05 7.692E-07 3.974E-04 scprqt: = -2.2673662E-01 hartree findmin : lambda_predict 1.3386E+00 etotal_predict -2.1314688565E+00 scfcge: actual 5-1-1 1.3377E+00 -2.131468856541E+00 4.3503E-05 scfcge: predict 1.3386E+00 suff. close => next line, ilinear= 1 scfcge: scfcge: start 5-2-0 0.0000E+00 -2.131468856541E+00 4.3503E-05 ITER STEP NUMBER 6 vtorho : nnsclo_now= 1, note that nnsclo,dbl_nnsclo,istep= 0 0 6 Non-SCF iterations; k pt # 1 k= 0.12500 0.12500 0.12500 band residuals: res: 7.34E-11 5.31E-12 7.35E-11 ene: -1.31E-01 -4.56E-02 2.14E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 61 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -1.3053E-01 -4.5617E-02 2.1419E-02 Non-SCF iterations; k pt # 2 k= 0.37500 0.12500 0.12500 band residuals: res: 6.64E-12 6.26E-12 6.82E-12 ene: -6.83E-02 -1.67E-02 2.17E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 62 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -6.8328E-02 -1.6716E-02 2.1652E-02 Non-SCF iterations; k pt # 3 k= -0.37500 0.12500 0.12500 band residuals: res: 2.97E-12 5.82E-12 3.17E-11 ene: -1.05E-01 -2.15E-02 4.14E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 63 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -1.0506E-01 -2.1536E-02 4.1411E-02 Non-SCF iterations; k pt # 4 k= -0.12500 0.12500 0.12500 band residuals: res: 8.33E-11 4.85E-12 6.74E-11 ene: -1.43E-01 -5.81E-02 9.27E-03 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 64 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -1.4338E-01 -5.8139E-02 9.2667E-03 Non-SCF iterations; k pt # 5 k= 0.37500 0.37500 0.12500 band residuals: res: 6.58E-12 4.28E-12 6.11E-12 ene: -3.94E-02 -2.23E-02 2.76E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 65 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -3.9358E-02 -2.2326E-02 2.7595E-02 Non-SCF iterations; k pt # 6 k= -0.37500 0.37500 0.12500 band residuals: res: 5.59E-12 5.92E-12 5.75E-11 ene: -9.26E-02 -1.25E-02 1.76E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 66 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -9.2593E-02 -1.2526E-02 1.7645E-02 Non-SCF iterations; k pt # 7 k= 0.12500 0.12500 0.37500 band residuals: res: 8.75E-11 3.47E-12 9.12E-12 ene: -1.16E-01 -8.68E-02 8.87E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 67 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -1.1583E-01 -8.6804E-02 8.8718E-02 Non-SCF iterations; k pt # 8 k= 0.37500 0.12500 0.37500 band residuals: res: 4.78E-12 5.83E-12 5.51E-11 ene: -5.42E-02 -2.81E-02 6.40E-03 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 68 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -5.4227E-02 -2.8127E-02 6.4031E-03 Non-SCF iterations; k pt # 9 k= -0.37500 0.12500 0.37500 band residuals: res: 5.25E-12 4.64E-12 1.20E-11 ene: -9.05E-02 -6.18E-02 6.28E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 69 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -9.0496E-02 -6.1780E-02 6.2768E-02 Non-SCF iterations; k pt # 10 k= -0.12500 0.12500 0.37500 band residuals: res: 7.42E-11 3.33E-12 4.09E-12 ene: -1.29E-01 -9.95E-02 7.79E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 70 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -1.2865E-01 -9.9515E-02 7.7909E-02 Non-SCF iterations; k pt # 11 k= 0.37500 0.37500 0.37500 band residuals: res: 5.39E-12 6.67E-12 8.29E-11 ene: -2.65E-02 -1.38E-02 1.36E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 71 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -2.6458E-02 -1.3848E-02 1.3593E-02 Non-SCF iterations; k pt # 12 k= -0.37500 0.37500 0.37500 band residuals: res: 6.86E-12 5.01E-12 8.29E-12 ene: -7.81E-02 -4.98E-02 2.82E-02 vtowfk : number of one-way 3D ffts skipped in vtowfk until now = 72 eigenvalues (hartree) for 3 bands after 1 non-SCF iterations with 4 CG line minimizations -7.8134E-02 -4.9801E-02 2.8171E-02 ,Min el dens= 2.0983E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.2500 ,Max el dens= 1.0634E-02 el/bohr^3 at reduced coord. 0.3333 0.5833 0.8611 ETOT 6 -2.1314688605840 -4.043E-09 8.750E-11 6.907E-07 3.339E-07 3.977E-04 scprqt: = -2.2673657E-01 hartree At SCF step 6 max residual= 8.75E-11 < tolwfr= 1.00E-10 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.39434147E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.12489837E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.43322382E-04 sigma(2 1)= 0.00000000E+00 ioarr: writing density data ioarr: file name is t69o_DS1_DEN ioarr: data written to disk file t69o_DS1_DEN ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file t69o_DS1_WFK Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.39434147E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.12489837E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.43322382E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.8762E+00 GPa] - sigma(1 1)= 4.10229341E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.30956462E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.21668922E+00 sigma(2 1)= 0.00000000E+00 gstate : exiting ================================================================================ == DATASET 2 ================================================================== mkfilename : getden/=0, take file _DEN from output of DATASET 1. iofn2 : deduce lmnmax = 4, lnmax = 2, lmnmaxso= 4, lnmaxso= 2. Unit cell volume ucvol= 6.9169427E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.19998544E+02 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 36 ecut(hartree)= 8.000 => boxcut(ratio)= 2.20928 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 9.761814 Hartrees makes boxcut=2 wfconv: 16 bands initialized randomly with npw= 713, for ikpt= 1 wfconv: 16 bands initialized randomly with npw= 745, for ikpt= 2 wfconv: 16 bands initialized randomly with npw= 742, for ikpt= 3 wfconv: 16 bands initialized randomly with npw= 757, for ikpt= 4 wfconv: 16 bands initialized randomly with npw= 757, for ikpt= 5 wfconv: 16 bands initialized randomly with npw= 745, for ikpt= 6 wfconv: 16 bands initialized randomly with npw= 742, for ikpt= 7 wfconv: 16 bands initialized randomly with npw= 718, for ikpt= 8 wfconv: 16 bands initialized randomly with npw= 741, for ikpt= 9 wfconv: 16 bands initialized randomly with npw= 758, for ikpt= 10 wfconv: 16 bands initialized randomly with npw= 753, for ikpt= 11 wfconv: 16 bands initialized randomly with npw= 753, for ikpt= 12 wfconv: 16 bands initialized randomly with npw= 741, for ikpt= 13 wfconv: 16 bands initialized randomly with npw= 758, for ikpt= 14 wfconv: 16 bands initialized randomly with npw= 712, for ikpt= 15 wfconv: 16 bands initialized randomly with npw= 742, for ikpt= 16 wfconv: 16 bands initialized randomly with npw= 760, for ikpt= 17 wfconv: 16 bands initialized randomly with npw= 758, for ikpt= 18 wfconv: 16 bands initialized randomly with npw= 758, for ikpt= 19 wfconv: 16 bands initialized randomly with npw= 742, for ikpt= 20 wfconv: 16 bands initialized randomly with npw= 760, for ikpt= 21 symatm: atom number 1 is reached starting at atom 1 2 1 2 2 1 2 1 symatm: atom number 2 is reached starting at atom 2 1 2 1 1 2 1 2 ioarr: reading density data ioarr: file name is t69o_DS1_DEN ================================================================================ - hdr_check: checking restart file header for consistency - current calculation restart file ------------------- ------------ calculation expects a density | input file contains a density ABINIT code version 4.3.2 | ABINIT code version 4.3.2 date 20040406 bantot 336 natom 2 | date 20040406 bantot 36 natom 2 nkpt 21 nsym 8 ngfft 24, 24, 36 | nkpt 12 nsym 8 ngfft 24, 24, 36 ntypat 2 ecut_eff 8.0000000 | ntypat 2 ecut_eff 8.0000000 rprimd: | rprimd: 3.9500000 -6.8414000 0.0000000 | 3.9500000 -6.8414000 0.0000000 3.9500000 6.8414000 0.0000000 | 3.9500000 6.8414000 0.0000000 0.0000000 0.0000000 12.7980000 | 0.0000000 0.0000000 12.7980000 symafm: | symafm: 1 1 1 1 1 1 1 1 | 1 1 1 1 1 1 1 1 symrel: | symrel: 1 0 0 0 1 0 0 0 1 | 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 | -1 0 0 0 -1 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 | 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 | 0 1 0 1 0 0 0 0 1 -1 0 0 0 -1 0 0 0 1 | -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 | 1 0 0 0 1 0 0 0 -1 0 1 0 1 0 0 0 0 -1 | 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 | 0 -1 0 -1 0 0 0 0 1 typat: | typat: 1 1 | 1 1 so_typat: | so_typat: 1 1 | 1 1 tnons: | tnons: 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 -0.0001000 -0.0001000 0.5000000 | -0.0001000 -0.0001000 0.5000000 -0.0001000 -0.0001000 0.0000000 | -0.0001000 -0.0001000 0.0000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -0.0001000 -0.0001000 0.5000000 | -0.0001000 -0.0001000 0.5000000 0.0000000 0.0000000 0.0000000 | 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 | 0.0000000 0.0000000 0.5000000 -0.0001000 -0.0001000 0.0000000 | -0.0001000 -0.0001000 0.0000000 znucl: | znucl: 12.00 34.00 | 12.00 34.00 pseudopotential atom type 1: | pseudopotential atom type 1: pspso 1 pspxc 1 | pspso 1 pspxc 1 pspdat 940714 pspcod 1 zion 2.0 | pspdat 940714 pspcod 1 zion 2.0 pseudopotential atom type 2: | pseudopotential atom type 2: pspso 1 pspxc 1 | pspso 1 pspxc 1 pspdat 940714 pspcod 1 zion 6.0 | pspdat 940714 pspcod 1 zion 6.0 xred: | xred: 0.3333000 0.6666000 0.0000000 | 0.3333000 0.6666000 0.0000000 0.6666000 0.3333000 0.5000000 | 0.6666000 0.3333000 0.5000000 hdr_check: Density/Potential file is OK for restart of calculation ================================================================================ ioarr: data read from disk file t69o_DS1_DEN ================================================================================ ewald : nr and ng are 2 and 25 getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 36 ecut(hartree)= 8.000 => boxcut(ratio)= 2.20928 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 9.761814 Hartrees makes boxcut=2 vtorho : nnsclo_now= 90, note that nnsclo,dbl_nnsclo,istep= 0 0 1 Non-SCF iterations; k pt # 1 k= 0.00000 0.00000 0.00000 band residuals: res: 5.35E-02 4.29E-02 3.62E-02 2.53E-02 4.28E-02 2.47E-02 3.10E-02 2.01E-02 res: 2.23E-02 2.04E-02 2.27E-02 2.01E-02 2.03E-02 2.45E-02 2.19E-02 1.47E-02 ene: -1.24E-01 -3.62E-02 6.09E-03 2.23E-01 2.28E-01 2.52E-01 2.53E-01 2.78E-01 ene: 2.82E-01 3.12E-01 3.28E-01 3.43E-01 3.66E-01 3.85E-01 3.95E-01 4.10E-01 res: 3.35E-04 1.78E-04 3.23E-04 8.14E-05 1.16E-04 6.29E-05 7.17E-05 1.37E-04 res: 9.61E-05 2.72E-04 1.58E-04 5.20E-04 2.69E-04 4.71E-04 8.86E-04 1.48E-03 ene: -1.51E-01 -4.92E-02 -1.53E-02 2.19E-01 2.19E-01 2.48E-01 2.48E-01 2.69E-01 ene: 2.76E-01 3.00E-01 3.20E-01 3.22E-01 3.49E-01 3.52E-01 3.57E-01 3.66E-01 res: 1.69E-06 2.58E-07 4.97E-07 1.83E-07 1.15E-06 7.32E-07 2.48E-07 2.22E-07 res: 3.19E-07 3.42E-06 2.01E-06 1.54E-05 3.74E-06 2.42E-06 5.68E-04 6.23E-06 ene: -1.52E-01 -4.93E-02 -1.55E-02 2.19E-01 2.19E-01 2.48E-01 2.48E-01 2.68E-01 ene: 2.76E-01 2.99E-01 3.20E-01 3.20E-01 3.49E-01 3.50E-01 3.52E-01 3.65E-01 res: 4.20E-10 4.52E-11 4.40E-11 4.23E-11 5.36E-11 5.51E-11 3.73E-11 3.48E-11 res: 1.10E-10 1.05E-08 1.00E-07 8.36E-08 2.03E-07 8.03E-06 6.15E-07 3.87E-08 ene: -1.52E-01 -4.93E-02 -1.55E-02 2.19E-01 2.19E-01 2.48E-01 2.48E-01 2.68E-01 ene: 2.76E-01 2.99E-01 3.20E-01 3.20E-01 3.49E-01 3.49E-01 3.52E-01 3.65E-01 res: 6.31E-11 4.52E-11 4.39E-11 4.18E-11 5.27E-11 5.42E-11 3.62E-11 3.43E-11 res: 1.16E-11 7.74E-11 1.27E-09 1.06E-09 2.94E-07 2.36E-07 8.49E-08 2.39E-08 ene: -1.52E-01 -4.93E-02 -1.55E-02 2.19E-01 2.19E-01 2.48E-01 2.48E-01 2.68E-01 ene: 2.76E-01 2.99E-01 3.20E-01 3.20E-01 3.49E-01 3.49E-01 3.52E-01 3.65E-01 res: 6.31E-11 4.52E-11 4.39E-11 4.18E-11 5.27E-11 5.42E-11 3.62E-11 3.43E-11 res: 1.16E-11 7.74E-11 7.15E-11 8.18E-11 1.13E-08 1.81E-08 1.72E-08 1.64E-08 ene: -1.52E-01 -4.93E-02 -1.55E-02 2.19E-01 2.19E-01 2.48E-01 2.48E-01 2.68E-01 ene: 2.76E-01 2.99E-01 3.20E-01 3.20E-01 3.49E-01 3.49E-01 3.52E-01 3.65E-01 res: 6.31E-11 4.52E-11 4.39E-11 4.18E-11 5.27E-11 5.42E-11 3.62E-11 3.43E-11 res: 1.16E-11 7.74E-11 7.15E-11 8.18E-11 2.17E-09 1.85E-09 2.51E-09 2.62E-08 ene: -1.52E-01 -4.93E-02 -1.55E-02 2.19E-01 2.19E-01 2.48E-01 2.48E-01 2.68E-01 ene: 2.76E-01 2.99E-01 3.20E-01 3.20E-01 3.49E-01 3.49E-01 3.52E-01 3.65E-01 res: 6.31E-11 4.52E-11 4.39E-11 4.18E-11 5.27E-11 5.42E-11 3.62E-11 3.43E-11 res: 1.16E-11 7.74E-11 7.15E-11 8.18E-11 8.06E-11 1.72E-10 5.17E-10 1.78E-08 ene: -1.52E-01 -4.93E-02 -1.55E-02 2.19E-01 2.19E-01 2.48E-01 2.48E-01 2.68E-01 ene: 2.76E-01 2.99E-01 3.20E-01 3.20E-01 3.49E-01 3.49E-01 3.52E-01 3.65E-01 res: 6.31E-11 4.52E-11 4.39E-11 4.18E-11 5.27E-11 5.42E-11 3.62E-11 3.43E-11 res: 1.16E-11 7.74E-11 7.15E-11 8.18E-11 8.06E-11 4.32E-11 7.76E-11 2.73E-08 ene: -1.52E-01 -4.93E-02 -1.55E-02 2.19E-01 2.19E-01 2.48E-01 2.48E-01 2.68E-01 ene: 2.76E-01 2.99E-01 3.20E-01 3.20E-01 3.49E-01 3.49E-01 3.52E-01 3.65E-01 eigenvalues (hartree) for 16 bands after 9 non-SCF iterations with 4 CG line minimizations -1.5168E-01 -4.9306E-02 -1.5472E-02 2.1873E-01 2.1879E-01 2.4769E-01 2.4792E-01 2.6837E-01 2.7578E-01 2.9907E-01 3.1969E-01 3.1989E-01 3.4870E-01 3.4889E-01 3.5186E-01 3.6518E-01 mean kinetic energy (hartree) for 16 bands after 9 non-SCF iterations with 4 CG line minimizations 1.6446E-02 1.4053E-01 1.3419E-01 4.4359E-01 4.4362E-01 4.6413E-01 4.6408E-01 5.1546E-01 4.5026E-01 4.7733E-01 5.4592E-01 5.4588E-01 5.7310E-01 5.7313E-01 4.6819E-01 5.8435E-01 mean non-local energy (hartree) for 16 bands after 9 non-SCF iterations with 4 CG line minimizations 8.4776E-02 1.3534E-01 3.7369E-02 1.1006E-01 1.1022E-01 9.5160E-02 9.5270E-02 1.4956E-01 1.4024E-01 5.4479E-03 6.3400E-02 6.3575E-02 2.0986E-02 2.1088E-02 1.0146E-01 1.6187E-07 Non-SCF iterations; k pt # 2 k= 0.25000 0.00000 0.00000 band residuals: res: 4.32E-02 6.97E-02 3.05E-02 2.87E-02 4.02E-02 3.67E-02 5.25E-02 3.75E-02 res: 4.17E-02 3.72E-02 3.65E-02 3.14E-02 1.63E-02 2.78E-02 1.87E-02 1.50E-02 ene: -1.08E-01 1.83E-03 3.93E-02 9.93E-02 1.77E-01 1.97E-01 2.16E-01 2.50E-01 ene: 2.62E-01 3.15E-01 3.26E-01 3.50E-01 3.71E-01 3.91E-01 4.35E-01 4.89E-01 res: 3.60E-04 7.39E-04 9.82E-04 6.67E-04 2.79E-04 1.08E-03 4.89E-04 1.50E-03 res: 1.26E-03 1.53E-04 8.69E-04 1.63E-03 5.55E-04 1.22E-03 2.46E-03 1.88E-03 ene: -1.26E-01 -2.39E-02 9.95E-03 8.12E-02 1.66E-01 1.71E-01 2.04E-01 2.13E-01 ene: 2.47E-01 3.00E-01 3.10E-01 3.11E-01 3.52E-01 3.62E-01 3.74E-01 3.97E-01 res: 1.48E-06 3.23E-06 4.97E-06 2.43E-06 2.53E-06 9.07E-06 5.63E-06 8.07E-06 res: 1.42E-05 4.25E-06 4.86E-07 4.23E-06 2.37E-06 2.91E-06 8.16E-06 1.74E-05 ene: -1.26E-01 -2.46E-02 9.19E-03 8.08E-02 1.65E-01 1.70E-01 2.04E-01 2.12E-01 ene: 2.45E-01 2.99E-01 3.10E-01 3.11E-01 3.51E-01 3.61E-01 3.74E-01 3.96E-01 res: 1.08E-10 2.75E-10 4.95E-10 4.21E-10 4.96E-11 1.27E-10 1.21E-10 1.50E-10 res: 3.77E-10 3.63E-10 2.14E-10 5.38E-10 2.53E-09 5.53E-09 3.07E-08 3.85E-07 ene: -1.26E-01 -2.46E-02 9.19E-03 8.08E-02 1.65E-01 1.70E-01 2.04E-01 2.12E-01 ene: 2.45E-01 2.99E-01 3.10E-01 3.11E-01 3.51E-01 3.61E-01 3.74E-01 3.96E-01 res: 5.47E-12 1.36E-11 2.03E-11 1.77E-11 4.95E-11 6.62E-12 6.66E-12 8.14E-12 res: 2.54E-11 2.85E-11 2.30E-11 5.44E-11 7.51E-11 8.42E-11 1.50E-10 2.65E-09 ene: -1.26E-01 -2.46E-02 9.19E-03 8.08E-02 1.65E-01 1.70E-01 2.04E-01 2.12E-01 ene: 2.45E-01 2.99E-01 3.10E-01 3.11E-01 3.51E-01 3.61E-01 3.74E-01 3.96E-01 eigenvalues (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations -1.2597E-01 -2.4571E-02 9.1926E-03 8.0808E-02 1.6517E-01 1.6993E-01 2.0354E-01 2.1182E-01 2.4518E-01 2.9876E-01 3.1008E-01 3.1071E-01 3.5110E-01 3.6141E-01 3.7365E-01 3.9597E-01 mean kinetic energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 4.3511E-02 1.6865E-01 1.6212E-01 2.5544E-01 3.6354E-01 3.7680E-01 3.9431E-01 3.6817E-01 4.8397E-01 4.9470E-01 4.9766E-01 4.9912E-01 5.5159E-01 5.1029E-01 5.8668E-01 5.9725E-01 mean non-local energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 8.8418E-02 1.4709E-01 3.8358E-02 7.6238E-02 8.0456E-02 1.5684E-01 6.2389E-02 1.7217E-02 1.3029E-01 8.3249E-02 7.9720E-02 1.5295E-08 5.3968E-02 1.9280E-02 1.8293E-02 1.2581E-01 Non-SCF iterations; k pt # 3 k= 0.50000 0.00000 0.00000 band residuals: res: 2.43E-02 4.43E-02 3.10E-02 3.07E-02 3.67E-02 3.69E-02 4.77E-02 4.76E-02 res: 4.41E-02 2.44E-02 2.21E-02 2.39E-02 2.54E-02 2.50E-02 2.38E-02 3.85E-02 ene: -2.84E-02 -4.45E-04 6.25E-02 7.42E-02 1.01E-01 1.14E-01 1.53E-01 1.86E-01 ene: 2.41E-01 2.89E-01 2.94E-01 3.14E-01 4.19E-01 4.40E-01 4.60E-01 5.12E-01 res: 4.60E-04 2.01E-03 4.56E-04 4.00E-04 1.00E-03 5.04E-04 3.37E-04 2.41E-04 res: 7.89E-04 3.09E-05 1.29E-04 1.29E-03 1.56E-04 4.76E-04 1.48E-03 2.08E-03 ene: -5.83E-02 -3.83E-02 4.80E-02 6.33E-02 7.04E-02 9.93E-02 1.42E-01 1.80E-01 ene: 2.26E-01 2.86E-01 2.87E-01 2.87E-01 4.07E-01 4.10E-01 4.13E-01 4.41E-01 res: 8.70E-06 1.75E-06 8.71E-07 2.05E-06 1.21E-06 7.32E-07 3.48E-07 2.91E-07 res: 9.56E-07 1.37E-07 2.79E-08 7.42E-07 8.76E-07 2.55E-06 2.06E-06 6.94E-06 ene: -5.98E-02 -3.86E-02 4.79E-02 6.31E-02 7.03E-02 9.92E-02 1.42E-01 1.80E-01 ene: 2.25E-01 2.86E-01 2.87E-01 2.87E-01 4.07E-01 4.10E-01 4.12E-01 4.40E-01 res: 2.98E-10 4.87E-11 6.29E-11 8.79E-11 5.36E-11 3.08E-11 3.92E-11 2.56E-11 res: 7.43E-12 4.19E-11 1.77E-11 9.19E-11 7.25E-10 2.25E-09 1.68E-09 1.00E-08 ene: -5.98E-02 -3.86E-02 4.79E-02 6.31E-02 7.03E-02 9.92E-02 1.42E-01 1.80E-01 ene: 2.25E-01 2.86E-01 2.87E-01 2.87E-01 4.07E-01 4.10E-01 4.12E-01 4.40E-01 res: 1.03E-11 4.87E-11 6.29E-11 8.79E-11 5.36E-11 3.08E-11 3.92E-11 2.56E-11 res: 7.43E-12 4.19E-11 1.77E-11 9.19E-11 3.63E-11 3.77E-11 7.68E-11 3.08E-11 ene: -5.98E-02 -3.86E-02 4.79E-02 6.31E-02 7.03E-02 9.92E-02 1.42E-01 1.80E-01 ene: 2.25E-01 2.86E-01 2.87E-01 2.87E-01 4.07E-01 4.10E-01 4.12E-01 4.40E-01 eigenvalues (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations -5.9797E-02 -3.8578E-02 4.7859E-02 6.3081E-02 7.0295E-02 9.9203E-02 1.4196E-01 1.8007E-01 2.2544E-01 2.8611E-01 2.8692E-01 2.8715E-01 4.0715E-01 4.0981E-01 4.1242E-01 4.4015E-01 mean kinetic energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.2456E-01 1.2698E-01 2.4345E-01 2.4118E-01 2.4148E-01 2.4993E-01 3.3460E-01 3.3473E-01 4.5515E-01 4.6962E-01 4.6939E-01 4.6839E-01 6.3651E-01 6.4119E-01 5.7379E-01 6.2925E-01 mean non-local energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.1879E-01 8.5755E-02 1.5791E-01 8.4026E-02 5.0071E-02 2.9326E-02 7.7542E-02 3.7882E-02 1.2131E-01 1.7209E-11 8.2107E-02 9.8081E-02 5.2220E-02 6.8742E-02 4.1089E-02 7.1436E-02 Non-SCF iterations; k pt # 4 k= 0.25000 0.25000 0.00000 band residuals: res: 2.46E-02 2.79E-02 3.08E-02 6.72E-02 3.72E-02 4.77E-02 4.87E-02 4.53E-02 res: 3.34E-02 3.26E-02 4.21E-02 3.76E-02 2.31E-02 2.89E-02 3.64E-02 3.60E-02 ene: -6.30E-02 2.57E-02 5.09E-02 7.22E-02 7.64E-02 1.36E-01 1.50E-01 1.69E-01 ene: 2.02E-01 3.30E-01 3.45E-01 4.01E-01 4.33E-01 4.58E-01 4.96E-01 5.15E-01 res: 2.64E-04 4.15E-04 1.60E-04 7.25E-04 8.87E-04 3.80E-04 1.74E-04 8.59E-04 res: 6.17E-04 1.14E-04 3.02E-04 1.00E-03 1.04E-03 8.00E-04 2.17E-03 1.89E-03 ene: -7.56E-02 5.78E-03 4.27E-02 4.30E-02 5.74E-02 1.26E-01 1.37E-01 1.43E-01 ene: 1.87E-01 3.24E-01 3.34E-01 3.64E-01 4.00E-01 4.17E-01 4.36E-01 4.70E-01 res: 3.35E-07 8.34E-07 6.00E-07 1.67E-06 6.02E-07 6.65E-07 4.15E-07 8.63E-07 res: 1.60E-06 2.97E-07 1.85E-07 5.36E-06 7.32E-06 2.98E-04 3.46E-05 2.15E-03 ene: -7.57E-02 5.60E-03 4.23E-02 4.28E-02 5.72E-02 1.26E-01 1.37E-01 1.43E-01 ene: 1.87E-01 3.24E-01 3.34E-01 3.63E-01 4.00E-01 4.15E-01 4.34E-01 4.42E-01 res: 7.31E-11 5.38E-10 5.57E-10 3.74E-10 2.27E-10 5.16E-10 1.82E-10 1.89E-10 res: 1.00E-10 3.46E-10 8.00E-11 1.51E-08 1.29E-07 5.45E-06 1.74E-05 1.01E-04 ene: -7.57E-02 5.60E-03 4.23E-02 4.28E-02 5.72E-02 1.26E-01 1.37E-01 1.43E-01 ene: 1.87E-01 3.24E-01 3.34E-01 3.63E-01 4.00E-01 4.14E-01 4.31E-01 4.36E-01 res: 7.28E-11 2.28E-11 2.62E-11 1.73E-11 9.27E-12 2.89E-11 9.63E-12 7.87E-12 res: 7.50E-12 4.25E-11 7.29E-11 6.53E-11 2.21E-10 2.75E-08 1.97E-07 1.95E-07 ene: -7.57E-02 5.60E-03 4.23E-02 4.28E-02 5.72E-02 1.26E-01 1.37E-01 1.43E-01 ene: 1.87E-01 3.24E-01 3.34E-01 3.63E-01 4.00E-01 4.14E-01 4.31E-01 4.36E-01 res: 7.28E-11 2.28E-11 2.62E-11 1.73E-11 9.27E-12 2.89E-11 9.63E-12 7.87E-12 res: 7.50E-12 4.25E-11 7.29E-11 6.53E-11 2.24E-11 6.43E-10 4.37E-09 5.53E-09 ene: -7.57E-02 5.60E-03 4.23E-02 4.28E-02 5.72E-02 1.26E-01 1.37E-01 1.43E-01 ene: 1.87E-01 3.24E-01 3.34E-01 3.63E-01 4.00E-01 4.14E-01 4.31E-01 4.36E-01 res: 7.28E-11 2.28E-11 2.62E-11 1.73E-11 9.27E-12 2.89E-11 9.63E-12 7.87E-12 res: 7.50E-12 4.25E-11 7.29E-11 6.53E-11 2.24E-11 8.13E-11 1.49E-10 2.13E-10 ene: -7.57E-02 5.60E-03 4.23E-02 4.28E-02 5.72E-02 1.26E-01 1.37E-01 1.43E-01 ene: 1.87E-01 3.24E-01 3.34E-01 3.63E-01 4.00E-01 4.14E-01 4.31E-01 4.36E-01 eigenvalues (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations -7.5684E-02 5.5975E-03 4.2332E-02 4.2758E-02 5.7231E-02 1.2583E-01 1.3713E-01 1.4305E-01 1.8651E-01 3.2375E-01 3.3437E-01 3.6292E-01 4.0004E-01 4.1447E-01 4.3136E-01 4.3629E-01 mean kinetic energy (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations 9.8767E-02 2.1211E-01 2.0875E-01 2.0123E-01 2.1879E-01 3.2356E-01 3.2485E-01 3.2681E-01 3.2277E-01 5.3032E-01 5.3897E-01 5.9556E-01 6.1030E-01 6.5703E-01 6.8817E-01 6.6936E-01 mean non-local energy (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations 9.9636E-02 1.8956E-01 4.9904E-02 5.7846E-02 4.2333E-02 1.3841E-01 8.1001E-02 5.6279E-02 7.8599E-03 5.9915E-02 5.8695E-02 8.6369E-02 4.3368E-02 8.5354E-02 7.6626E-02 1.2059E-01 Non-SCF iterations; k pt # 5 k= 0.50000 0.25000 0.00000 band residuals: res: 3.03E-02 2.10E-02 3.70E-02 4.62E-02 3.19E-02 3.48E-02 4.63E-02 4.23E-02 res: 4.35E-02 3.44E-02 3.75E-02 3.49E-02 2.45E-02 3.92E-02 3.40E-02 3.14E-02 ene: -5.56E-02 1.62E-02 5.36E-02 5.76E-02 7.45E-02 1.39E-01 1.53E-01 1.64E-01 ene: 2.01E-01 3.34E-01 3.46E-01 3.73E-01 4.38E-01 4.64E-01 4.99E-01 5.13E-01 res: 3.04E-04 2.02E-04 1.59E-04 2.28E-04 2.73E-04 1.85E-04 3.64E-04 7.38E-04 res: 3.51E-04 1.85E-04 2.60E-04 2.81E-04 8.72E-04 2.18E-03 4.64E-03 5.30E-03 ene: -7.55E-02 5.81E-03 4.25E-02 4.27E-02 5.73E-02 1.27E-01 1.37E-01 1.43E-01 ene: 1.87E-01 3.24E-01 3.35E-01 3.63E-01 4.03E-01 4.19E-01 4.35E-01 4.44E-01 res: 4.42E-07 4.25E-07 6.23E-07 4.89E-07 5.21E-07 3.31E-06 7.58E-07 1.22E-06 res: 1.08E-06 5.21E-07 1.06E-06 2.28E-06 3.59E-05 7.24E-05 1.03E-04 2.46E-04 ene: -7.57E-02 5.71E-03 4.23E-02 4.26E-02 5.72E-02 1.26E-01 1.37E-01 1.43E-01 ene: 1.86E-01 3.24E-01 3.34E-01 3.63E-01 4.00E-01 4.15E-01 4.32E-01 4.37E-01 res: 6.24E-11 1.76E-10 2.35E-10 8.89E-11 1.17E-10 9.15E-11 1.21E-10 6.12E-10 res: 2.05E-11 3.64E-10 4.68E-10 2.31E-09 1.13E-07 8.07E-07 5.37E-06 1.16E-05 ene: -7.57E-02 5.71E-03 4.23E-02 4.26E-02 5.72E-02 1.26E-01 1.37E-01 1.43E-01 ene: 1.86E-01 3.24E-01 3.34E-01 3.63E-01 4.00E-01 4.14E-01 4.32E-01 4.36E-01 res: 6.23E-11 8.29E-12 1.34E-11 8.88E-11 5.27E-12 8.99E-11 5.86E-12 3.33E-11 res: 2.01E-11 4.40E-11 5.83E-11 4.31E-11 8.99E-10 1.28E-08 9.31E-08 3.72E-07 ene: -7.57E-02 5.71E-03 4.23E-02 4.26E-02 5.72E-02 1.26E-01 1.37E-01 1.43E-01 ene: 1.86E-01 3.24E-01 3.34E-01 3.63E-01 4.00E-01 4.14E-01 4.32E-01 4.36E-01 res: 6.23E-11 8.29E-12 1.34E-11 8.88E-11 5.27E-12 8.99E-11 5.86E-12 3.33E-11 res: 2.01E-11 4.40E-11 5.83E-11 4.31E-11 7.18E-11 1.58E-10 6.90E-09 2.45E-08 ene: -7.57E-02 5.71E-03 4.23E-02 4.26E-02 5.72E-02 1.26E-01 1.37E-01 1.43E-01 ene: 1.86E-01 3.24E-01 3.34E-01 3.63E-01 4.00E-01 4.14E-01 4.32E-01 4.36E-01 res: 6.23E-11 8.29E-12 1.34E-11 8.88E-11 5.27E-12 8.99E-11 5.86E-12 3.33E-11 res: 2.01E-11 4.40E-11 5.83E-11 4.31E-11 7.18E-11 8.22E-11 1.13E-10 8.58E-10 ene: -7.57E-02 5.71E-03 4.23E-02 4.26E-02 5.72E-02 1.26E-01 1.37E-01 1.43E-01 ene: 1.86E-01 3.24E-01 3.34E-01 3.63E-01 4.00E-01 4.14E-01 4.32E-01 4.36E-01 eigenvalues (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations -7.5697E-02 5.7081E-03 4.2316E-02 4.2635E-02 5.7216E-02 1.2603E-01 1.3698E-01 1.4313E-01 1.8644E-01 3.2372E-01 3.3436E-01 3.6284E-01 4.0009E-01 4.1447E-01 4.3152E-01 4.3620E-01 mean kinetic energy (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations 9.8786E-02 2.1215E-01 2.0857E-01 2.0142E-01 2.1881E-01 3.2351E-01 3.2483E-01 3.2679E-01 3.2277E-01 5.3039E-01 5.3886E-01 5.9564E-01 6.1024E-01 6.5708E-01 6.8808E-01 6.6931E-01 mean non-local energy (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations 9.9659E-02 1.8977E-01 5.0021E-02 5.7682E-02 4.2342E-02 1.3835E-01 8.0856E-02 5.6300E-02 7.8402E-03 5.9871E-02 5.8711E-02 8.6384E-02 4.3664E-02 8.5310E-02 7.6638E-02 1.2044E-01 Non-SCF iterations; k pt # 6 k= -0.25000 0.25000 0.00000 band residuals: res: 4.98E-02 4.37E-02 3.51E-02 3.93E-02 4.05E-02 1.97E-02 3.42E-02 2.11E-02 res: 4.35E-02 3.05E-02 3.96E-02 2.08E-02 1.41E-02 2.48E-02 2.24E-02 1.52E-02 ene: -1.09E-01 6.17E-03 3.09E-02 9.60E-02 1.75E-01 1.82E-01 2.17E-01 2.39E-01 ene: 2.55E-01 3.07E-01 3.18E-01 3.44E-01 3.70E-01 3.87E-01 4.09E-01 4.67E-01 res: 4.00E-04 5.66E-04 5.15E-04 3.14E-04 1.69E-04 3.10E-04 2.88E-04 8.46E-04 res: 2.94E-04 1.91E-04 1.42E-04 8.87E-04 3.57E-04 6.50E-04 1.08E-03 1.67E-03 ene: -1.26E-01 -2.43E-02 9.40E-03 8.10E-02 1.65E-01 1.70E-01 2.04E-01 2.12E-01 ene: 2.45E-01 2.99E-01 3.10E-01 3.11E-01 3.51E-01 3.62E-01 3.74E-01 3.98E-01 res: 6.23E-07 2.01E-06 8.11E-07 9.68E-07 1.96E-06 2.41E-06 3.56E-06 4.75E-07 res: 5.28E-07 5.90E-07 3.55E-07 2.39E-06 8.27E-07 7.30E-06 4.45E-06 5.85E-05 ene: -1.26E-01 -2.46E-02 9.19E-03 8.08E-02 1.65E-01 1.70E-01 2.04E-01 2.12E-01 ene: 2.45E-01 2.99E-01 3.10E-01 3.11E-01 3.51E-01 3.61E-01 3.74E-01 3.96E-01 res: 7.67E-11 1.10E-10 9.81E-11 7.69E-11 3.34E-10 3.44E-10 4.96E-11 1.15E-11 res: 1.48E-11 3.52E-11 1.48E-10 4.00E-10 1.43E-09 9.55E-09 2.51E-08 9.17E-08 ene: -1.26E-01 -2.46E-02 9.19E-03 8.08E-02 1.65E-01 1.70E-01 2.04E-01 2.12E-01 ene: 2.45E-01 2.99E-01 3.10E-01 3.11E-01 3.51E-01 3.61E-01 3.74E-01 3.96E-01 res: 7.67E-11 3.34E-12 9.81E-11 7.69E-11 1.18E-11 1.93E-11 4.96E-11 1.15E-11 res: 1.48E-11 3.51E-11 1.39E-11 3.64E-11 4.78E-11 3.30E-11 8.82E-11 2.25E-09 ene: -1.26E-01 -2.46E-02 9.19E-03 8.08E-02 1.65E-01 1.70E-01 2.04E-01 2.12E-01 ene: 2.45E-01 2.99E-01 3.10E-01 3.11E-01 3.51E-01 3.61E-01 3.74E-01 3.96E-01 eigenvalues (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations -1.2597E-01 -2.4563E-02 9.1899E-03 8.0825E-02 1.6519E-01 1.6988E-01 2.0361E-01 2.1181E-01 2.4523E-01 2.9863E-01 3.1002E-01 3.1070E-01 3.5103E-01 3.6146E-01 3.7365E-01 3.9608E-01 mean kinetic energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 4.3514E-02 1.6864E-01 1.6213E-01 2.5546E-01 3.6353E-01 3.7680E-01 3.9427E-01 3.6820E-01 4.8394E-01 4.9480E-01 4.9764E-01 4.9911E-01 5.5170E-01 5.1021E-01 5.8669E-01 5.9707E-01 mean non-local energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 8.8423E-02 1.4707E-01 3.8360E-02 7.6318E-02 8.0422E-02 1.5674E-01 6.2364E-02 1.7198E-02 1.3026E-01 8.3263E-02 8.0028E-02 7.9035E-12 5.3783E-02 1.9262E-02 1.8326E-02 1.2597E-01 Non-SCF iterations; k pt # 7 k= 0.50000 0.50000 0.00000 band residuals: res: 3.19E-02 4.61E-02 4.04E-02 2.45E-02 4.21E-02 2.27E-02 3.94E-02 2.17E-02 res: 4.36E-02 3.30E-02 5.04E-02 2.43E-02 4.20E-02 4.44E-02 1.71E-02 2.76E-02 ene: -3.07E-02 -1.37E-02 5.92E-02 7.34E-02 9.37E-02 1.15E-01 1.71E-01 1.91E-01 ene: 2.49E-01 2.92E-01 3.00E-01 3.15E-01 4.24E-01 4.44E-01 4.75E-01 5.26E-01 res: 7.18E-04 7.80E-04 3.54E-04 2.79E-04 7.19E-04 3.79E-04 1.22E-03 9.36E-04 res: 1.58E-03 1.31E-04 5.43E-04 1.25E-03 2.92E-04 6.22E-04 1.09E-03 2.30E-03 ene: -5.94E-02 -3.82E-02 4.78E-02 6.35E-02 7.08E-02 9.94E-02 1.43E-01 1.80E-01 ene: 2.26E-01 2.86E-01 2.87E-01 2.88E-01 4.07E-01 4.10E-01 4.13E-01 4.41E-01 res: 3.06E-06 1.14E-06 9.31E-07 1.45E-06 4.70E-06 7.61E-07 9.04E-06 1.01E-07 res: 8.57E-07 2.74E-07 6.11E-08 1.36E-06 6.60E-07 1.04E-06 2.65E-06 1.08E-05 ene: -5.99E-02 -3.84E-02 4.76E-02 6.33E-02 7.02E-02 9.93E-02 1.42E-01 1.80E-01 ene: 2.25E-01 2.86E-01 2.87E-01 2.87E-01 4.07E-01 4.10E-01 4.12E-01 4.40E-01 res: 1.98E-10 5.60E-11 6.16E-11 1.25E-10 3.45E-10 8.79E-11 9.11E-10 6.41E-11 res: 6.36E-11 6.81E-12 4.46E-11 8.36E-12 8.02E-10 1.09E-09 3.37E-09 1.20E-08 ene: -5.99E-02 -3.84E-02 4.76E-02 6.33E-02 7.02E-02 9.93E-02 1.42E-01 1.80E-01 ene: 2.25E-01 2.86E-01 2.87E-01 2.87E-01 4.07E-01 4.10E-01 4.12E-01 4.40E-01 res: 6.15E-12 5.60E-11 6.16E-11 4.80E-12 1.14E-11 8.79E-11 4.27E-11 6.41E-11 res: 6.36E-11 6.81E-12 4.46E-11 8.35E-12 4.66E-11 6.31E-11 2.87E-11 7.45E-11 ene: -5.99E-02 -3.84E-02 4.76E-02 6.33E-02 7.02E-02 9.93E-02 1.42E-01 1.80E-01 ene: 2.25E-01 2.86E-01 2.87E-01 2.87E-01 4.07E-01 4.10E-01 4.12E-01 4.40E-01 eigenvalues (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations -5.9916E-02 -3.8390E-02 4.7627E-02 6.3263E-02 7.0210E-02 9.9334E-02 1.4197E-01 1.8001E-01 2.2548E-01 2.8610E-01 2.8679E-01 2.8709E-01 4.0735E-01 4.0965E-01 4.1232E-01 4.4035E-01 mean kinetic energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.2456E-01 1.2691E-01 2.4355E-01 2.4117E-01 2.4151E-01 2.4987E-01 3.3458E-01 3.3473E-01 4.5512E-01 4.6961E-01 4.6956E-01 4.6838E-01 6.3642E-01 6.4123E-01 5.7375E-01 6.2913E-01 mean non-local energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.1876E-01 8.5614E-02 1.5812E-01 8.4003E-02 5.0056E-02 2.9308E-02 7.7523E-02 3.7821E-02 1.2129E-01 2.0362E-12 8.2182E-02 9.8282E-02 5.2197E-02 6.8677E-02 4.0991E-02 7.1400E-02 Non-SCF iterations; k pt # 8 k= 0.00000 0.00000 0.25000 band residuals: res: 5.86E-02 5.77E-02 4.88E-02 4.95E-02 1.47E-02 2.69E-02 1.91E-02 1.66E-02 res: 1.26E-02 2.93E-02 1.33E-02 2.20E-02 1.03E-02 1.67E-02 2.00E-02 1.52E-02 ene: -1.12E-01 -5.85E-02 5.36E-02 2.05E-01 2.30E-01 2.34E-01 2.54E-01 2.62E-01 ene: 2.94E-01 3.05E-01 3.11E-01 3.25E-01 3.37E-01 3.54E-01 3.74E-01 4.62E-01 res: 5.06E-04 3.88E-04 2.40E-04 8.63E-05 8.82E-05 1.27E-04 6.66E-05 2.76E-04 res: 1.59E-04 1.40E-04 2.77E-04 1.41E-04 2.32E-04 5.34E-04 7.15E-04 3.86E-03 ene: -1.44E-01 -8.62E-02 3.54E-02 1.99E-01 2.24E-01 2.25E-01 2.48E-01 2.49E-01 ene: 2.83E-01 2.98E-01 2.99E-01 3.15E-01 3.24E-01 3.24E-01 3.46E-01 3.97E-01 res: 8.48E-08 6.22E-07 7.00E-07 6.39E-08 4.81E-08 1.18E-07 2.02E-08 5.06E-07 res: 3.85E-07 6.82E-08 4.76E-07 9.51E-07 3.03E-07 1.83E-06 3.31E-06 3.16E-04 ene: -1.44E-01 -8.63E-02 3.53E-02 1.99E-01 2.24E-01 2.24E-01 2.48E-01 2.49E-01 ene: 2.82E-01 2.98E-01 2.98E-01 3.15E-01 3.24E-01 3.24E-01 3.46E-01 3.91E-01 res: 3.94E-11 4.87E-11 8.61E-11 2.29E-11 3.80E-11 2.90E-11 5.99E-11 1.30E-10 res: 9.48E-11 2.11E-10 3.65E-10 2.86E-09 5.49E-09 2.39E-09 2.55E-08 3.55E-05 ene: -1.44E-01 -8.63E-02 3.53E-02 1.99E-01 2.24E-01 2.24E-01 2.48E-01 2.49E-01 ene: 2.82E-01 2.98E-01 2.98E-01 3.15E-01 3.24E-01 3.24E-01 3.46E-01 3.90E-01 res: 3.94E-11 4.87E-11 8.61E-11 2.29E-11 3.80E-11 2.90E-11 5.98E-11 4.60E-12 res: 9.42E-11 1.76E-11 2.00E-11 4.21E-11 4.08E-11 4.13E-11 1.34E-10 6.60E-06 ene: -1.44E-01 -8.63E-02 3.53E-02 1.99E-01 2.24E-01 2.24E-01 2.48E-01 2.49E-01 ene: 2.82E-01 2.98E-01 2.98E-01 3.15E-01 3.24E-01 3.24E-01 3.46E-01 3.90E-01 eigenvalues (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations -1.4428E-01 -8.6294E-02 3.5308E-02 1.9922E-01 2.2436E-01 2.2442E-01 2.4845E-01 2.4864E-01 2.8242E-01 2.9832E-01 2.9843E-01 3.1489E-01 3.2397E-01 3.2412E-01 3.4582E-01 3.9032E-01 mean kinetic energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 2.4140E-02 8.6992E-02 2.0388E-01 3.9985E-01 4.5164E-01 4.5169E-01 4.7496E-01 4.7500E-01 4.5870E-01 5.0017E-01 5.0025E-01 4.9801E-01 5.2616E-01 5.2614E-01 4.6524E-01 4.9648E-01 mean non-local energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 8.5691E-02 9.7424E-02 7.6219E-02 9.9136E-02 1.1343E-01 1.1361E-01 1.1454E-01 1.1477E-01 1.3941E-01 1.9370E-02 1.9621E-02 1.0667E-01 1.2958E-02 1.3087E-02 2.5111E-02 5.0177E-02 Non-SCF iterations; k pt # 9 k= 0.25000 0.00000 0.25000 band residuals: res: 4.85E-02 4.37E-02 3.15E-02 3.37E-02 2.72E-02 3.41E-02 3.28E-02 3.46E-02 res: 2.50E-02 2.34E-02 3.20E-02 4.06E-02 2.68E-02 2.22E-02 2.88E-02 1.36E-02 ene: -9.33E-02 -3.29E-02 7.20E-02 1.06E-01 1.52E-01 1.85E-01 2.13E-01 2.31E-01 ene: 2.43E-01 2.76E-01 2.88E-01 3.62E-01 3.88E-01 4.07E-01 4.49E-01 4.96E-01 res: 4.19E-04 6.78E-04 3.28E-04 4.51E-04 3.17E-04 3.30E-04 2.07E-04 2.74E-04 res: 2.21E-04 2.10E-04 2.98E-04 3.70E-04 2.08E-04 4.01E-04 2.73E-03 3.85E-03 ene: -1.18E-01 -6.10E-02 5.85E-02 8.90E-02 1.40E-01 1.72E-01 2.02E-01 2.21E-01 ene: 2.27E-01 2.66E-01 2.76E-01 3.44E-01 3.77E-01 3.86E-01 3.92E-01 4.38E-01 res: 7.71E-07 3.28E-07 3.05E-06 8.73E-07 2.19E-06 7.57E-07 1.49E-06 1.91E-07 res: 1.23E-07 3.74E-07 1.67E-07 8.72E-07 8.84E-07 2.17E-05 7.02E-05 1.18E-03 ene: -1.19E-01 -6.11E-02 5.81E-02 8.89E-02 1.40E-01 1.72E-01 2.02E-01 2.21E-01 ene: 2.27E-01 2.66E-01 2.76E-01 3.44E-01 3.77E-01 3.85E-01 3.89E-01 4.23E-01 res: 9.27E-11 2.21E-11 6.21E-10 2.04E-10 2.21E-11 2.19E-10 5.00E-11 1.18E-11 res: 1.37E-11 8.55E-11 2.67E-11 2.40E-09 6.67E-09 4.60E-07 1.24E-06 2.16E-04 ene: -1.19E-01 -6.11E-02 5.81E-02 8.89E-02 1.40E-01 1.72E-01 2.02E-01 2.21E-01 ene: 2.27E-01 2.66E-01 2.76E-01 3.44E-01 3.77E-01 3.85E-01 3.89E-01 4.20E-01 res: 9.25E-11 2.21E-11 1.91E-11 6.29E-12 2.15E-11 9.53E-12 4.70E-11 1.16E-11 res: 1.35E-11 8.32E-11 2.51E-11 5.49E-11 6.82E-11 4.40E-09 8.72E-09 1.53E-05 ene: -1.19E-01 -6.11E-02 5.81E-02 8.89E-02 1.40E-01 1.72E-01 2.02E-01 2.21E-01 ene: 2.27E-01 2.66E-01 2.76E-01 3.44E-01 3.77E-01 3.85E-01 3.89E-01 4.20E-01 res: 9.25E-11 2.21E-11 1.91E-11 6.29E-12 2.15E-11 9.52E-12 4.70E-11 1.16E-11 res: 1.35E-11 8.32E-11 2.51E-11 5.49E-11 6.81E-11 5.48E-11 2.44E-10 3.19E-06 ene: -1.19E-01 -6.11E-02 5.81E-02 8.89E-02 1.40E-01 1.72E-01 2.02E-01 2.21E-01 ene: 2.27E-01 2.66E-01 2.76E-01 3.44E-01 3.77E-01 3.85E-01 3.89E-01 4.20E-01 eigenvalues (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations -1.1862E-01 -6.1060E-02 5.8140E-02 8.8896E-02 1.3992E-01 1.7175E-01 2.0231E-01 2.2132E-01 2.2714E-01 2.6609E-01 2.7638E-01 3.4364E-01 3.7661E-01 3.8474E-01 3.8865E-01 4.1974E-01 mean kinetic energy (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations 5.1252E-02 1.1459E-01 2.3358E-01 2.6239E-01 3.3117E-01 3.7186E-01 3.9371E-01 4.3983E-01 4.0493E-01 4.4059E-01 4.4072E-01 5.6011E-01 5.7022E-01 5.9611E-01 6.1223E-01 6.6741E-01 mean non-local energy (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations 8.9473E-02 1.0336E-01 9.2008E-02 6.7868E-02 1.1416E-01 8.1469E-02 7.8562E-02 9.9332E-02 7.4406E-02 1.8287E-02 7.9287E-02 3.7621E-02 6.9803E-02 1.0318E-02 8.8761E-02 4.7028E-02 Non-SCF iterations; k pt # 10 k= 0.50000 0.00000 0.25000 band residuals: res: 2.80E-02 2.95E-02 3.74E-02 4.02E-02 2.52E-02 4.25E-02 3.75E-02 4.02E-02 res: 5.39E-02 4.12E-02 3.43E-02 3.27E-02 2.16E-02 4.55E-02 2.90E-02 3.35E-02 ene: -4.05E-02 -2.02E-02 3.51E-02 5.16E-02 1.34E-01 1.54E-01 1.64E-01 1.99E-01 ene: 2.14E-01 2.52E-01 3.00E-01 3.33E-01 3.52E-01 4.06E-01 5.18E-01 5.70E-01 res: 1.80E-04 3.14E-04 5.03E-04 7.54E-04 2.40E-04 1.70E-04 4.33E-04 2.64E-04 res: 5.63E-04 2.33E-04 2.89E-04 2.02E-04 7.71E-04 9.91E-04 1.50E-03 1.15E-03 ene: -5.28E-02 -3.26E-02 9.85E-03 2.88E-02 1.22E-01 1.46E-01 1.49E-01 1.89E-01 ene: 2.00E-01 2.41E-01 2.90E-01 3.21E-01 3.26E-01 3.74E-01 4.81E-01 5.18E-01 res: 2.16E-07 4.03E-07 6.99E-07 8.09E-07 4.66E-07 7.39E-07 1.10E-06 2.18E-07 res: 9.98E-07 3.71E-07 9.42E-08 1.84E-08 4.30E-07 3.73E-07 7.31E-05 6.44E-04 ene: -5.29E-02 -3.27E-02 9.71E-03 2.86E-02 1.22E-01 1.46E-01 1.49E-01 1.88E-01 ene: 2.00E-01 2.41E-01 2.90E-01 3.21E-01 3.25E-01 3.73E-01 4.79E-01 5.13E-01 res: 2.53E-11 3.83E-11 7.75E-11 4.83E-11 8.98E-11 9.19E-11 1.47E-10 8.88E-11 res: 1.06E-10 7.41E-11 4.17E-11 1.57E-11 2.99E-11 1.24E-10 3.05E-06 2.01E-04 ene: -5.29E-02 -3.27E-02 9.71E-03 2.86E-02 1.22E-01 1.46E-01 1.49E-01 1.88E-01 ene: 2.00E-01 2.41E-01 2.90E-01 3.21E-01 3.25E-01 3.73E-01 4.79E-01 5.11E-01 res: 2.53E-11 3.83E-11 7.75E-11 4.83E-11 8.98E-11 9.18E-11 7.74E-12 8.87E-11 res: 6.13E-12 7.41E-11 4.17E-11 1.57E-11 2.95E-11 1.17E-11 1.22E-07 5.23E-05 ene: -5.29E-02 -3.27E-02 9.71E-03 2.86E-02 1.22E-01 1.46E-01 1.49E-01 1.88E-01 ene: 2.00E-01 2.41E-01 2.90E-01 3.21E-01 3.25E-01 3.73E-01 4.79E-01 5.11E-01 eigenvalues (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations -5.2861E-02 -3.2743E-02 9.7096E-03 2.8640E-02 1.2153E-01 1.4623E-01 1.4863E-01 1.8848E-01 1.9951E-01 2.4131E-01 2.8986E-01 3.2126E-01 3.2537E-01 3.7346E-01 4.7869E-01 5.1071E-01 mean kinetic energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.3275E-01 1.3805E-01 1.8513E-01 1.9107E-01 3.1305E-01 3.1821E-01 3.4284E-01 3.4291E-01 4.0997E-01 4.0783E-01 4.9734E-01 5.0554E-01 5.3211E-01 5.2570E-01 7.4492E-01 7.5892E-01 mean non-local energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.2255E-01 9.8503E-02 9.2353E-02 6.0486E-02 1.1067E-01 5.2069E-02 7.8246E-02 2.9606E-02 9.2057E-02 1.0424E-01 5.2556E-02 6.1003E-02 2.8942E-02 8.1282E-02 3.4499E-02 3.3544E-02 Non-SCF iterations; k pt # 11 k= 0.25000 0.25000 0.25000 band residuals: res: 4.45E-02 4.09E-02 3.90E-02 2.91E-02 4.14E-02 3.75E-02 3.41E-02 3.15E-02 res: 5.32E-02 3.07E-02 3.25E-02 4.45E-02 3.23E-02 3.30E-02 3.15E-02 1.56E-02 ene: -4.16E-02 6.19E-03 5.56E-02 6.89E-02 1.00E-01 1.11E-01 1.34E-01 2.07E-01 ene: 2.56E-01 2.96E-01 3.48E-01 3.65E-01 3.93E-01 4.24E-01 4.40E-01 4.92E-01 res: 7.87E-04 5.54E-04 9.52E-04 9.28E-04 5.23E-04 3.73E-04 7.24E-04 4.56E-04 res: 1.20E-03 2.43E-04 4.14E-04 8.60E-04 3.20E-04 1.03E-03 9.43E-04 1.44E-03 ene: -6.82E-02 -1.42E-02 3.08E-02 4.94E-02 8.58E-02 1.01E-01 1.16E-01 1.94E-01 ene: 2.31E-01 2.85E-01 3.33E-01 3.34E-01 3.78E-01 3.89E-01 3.95E-01 4.08E-01 res: 1.12E-06 1.73E-06 3.05E-06 4.71E-07 5.11E-07 1.52E-07 6.71E-07 3.25E-07 res: 3.07E-07 1.32E-07 7.21E-07 3.23E-07 3.86E-07 1.19E-06 1.52E-06 4.66E-06 ene: -6.85E-02 -1.46E-02 3.02E-02 4.93E-02 8.57E-02 1.01E-01 1.16E-01 1.93E-01 ene: 2.31E-01 2.85E-01 3.33E-01 3.34E-01 3.78E-01 3.89E-01 3.95E-01 4.07E-01 res: 8.13E-11 1.05E-10 2.17E-10 8.67E-11 9.13E-11 2.76E-11 9.79E-11 1.46E-11 res: 2.84E-11 5.04E-11 2.12E-10 6.54E-11 7.66E-10 1.40E-09 1.09E-09 1.41E-08 ene: -6.85E-02 -1.46E-02 3.02E-02 4.93E-02 8.57E-02 1.01E-01 1.16E-01 1.93E-01 ene: 2.31E-01 2.85E-01 3.33E-01 3.34E-01 3.78E-01 3.89E-01 3.95E-01 4.07E-01 res: 8.13E-11 3.84E-12 8.99E-12 8.67E-11 9.13E-11 2.76E-11 9.79E-11 1.46E-11 res: 2.84E-11 5.04E-11 1.45E-11 6.54E-11 2.39E-11 4.05E-11 3.63E-11 8.61E-11 ene: -6.85E-02 -1.46E-02 3.02E-02 4.93E-02 8.57E-02 1.01E-01 1.16E-01 1.93E-01 ene: 2.31E-01 2.85E-01 3.33E-01 3.34E-01 3.78E-01 3.89E-01 3.95E-01 4.07E-01 eigenvalues (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations -6.8511E-02 -1.4567E-02 3.0166E-02 4.9257E-02 8.5685E-02 1.0112E-01 1.1559E-01 1.9332E-01 2.3060E-01 2.8480E-01 3.3268E-01 3.3391E-01 3.7771E-01 3.8927E-01 3.9517E-01 4.0721E-01 mean kinetic energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.0675E-01 1.7497E-01 2.0219E-01 2.1020E-01 2.6845E-01 2.7585E-01 2.8532E-01 3.9961E-01 3.9027E-01 4.7466E-01 5.3579E-01 5.4873E-01 5.8630E-01 6.0508E-01 5.9520E-01 6.1014E-01 mean non-local energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.0169E-01 1.4055E-01 7.4628E-02 6.3464E-02 9.2892E-02 5.3668E-02 7.3911E-02 9.9719E-02 3.0753E-02 6.8350E-02 7.0145E-02 6.0618E-02 8.7785E-02 6.7884E-02 4.7110E-02 3.0838E-02 Non-SCF iterations; k pt # 12 k= 0.50000 0.25000 0.25000 band residuals: res: 5.38E-02 3.49E-02 5.05E-02 2.48E-02 4.50E-02 3.42E-02 3.02E-02 3.49E-02 res: 4.29E-02 3.49E-02 2.16E-02 3.60E-02 3.31E-02 2.28E-02 3.06E-02 1.46E-02 ene: -4.70E-02 1.55E-02 4.22E-02 8.64E-02 9.62E-02 1.24E-01 1.33E-01 2.03E-01 ene: 2.38E-01 3.00E-01 3.38E-01 3.52E-01 4.05E-01 4.10E-01 4.30E-01 5.03E-01 res: 4.47E-04 8.59E-04 2.36E-04 1.34E-03 7.74E-04 1.34E-03 4.79E-04 3.71E-04 res: 4.65E-04 8.66E-04 1.01E-04 4.53E-04 4.23E-04 5.94E-04 5.84E-04 1.95E-03 ene: -6.82E-02 -1.40E-02 3.06E-02 4.98E-02 8.59E-02 1.01E-01 1.16E-01 1.94E-01 ene: 2.31E-01 2.85E-01 3.33E-01 3.34E-01 3.78E-01 3.89E-01 3.95E-01 4.08E-01 res: 2.08E-06 2.76E-06 1.78E-06 4.06E-06 1.22E-07 1.61E-06 1.43E-07 1.55E-06 res: 1.42E-06 1.34E-06 2.89E-08 4.70E-07 1.15E-06 1.52E-06 4.88E-07 8.50E-06 ene: -6.85E-02 -1.45E-02 3.03E-02 4.91E-02 8.58E-02 1.01E-01 1.15E-01 1.93E-01 ene: 2.31E-01 2.85E-01 3.33E-01 3.34E-01 3.78E-01 3.89E-01 3.95E-01 4.07E-01 res: 9.98E-11 2.25E-10 1.80E-10 3.39E-10 1.64E-11 1.24E-10 2.67E-11 2.17E-10 res: 2.21E-11 1.21E-11 6.49E-11 7.66E-11 1.30E-09 2.22E-09 2.85E-09 5.87E-09 ene: -6.85E-02 -1.45E-02 3.03E-02 4.91E-02 8.58E-02 1.01E-01 1.15E-01 1.93E-01 ene: 2.31E-01 2.85E-01 3.33E-01 3.34E-01 3.78E-01 3.89E-01 3.95E-01 4.07E-01 res: 9.98E-11 7.77E-12 6.93E-12 1.36E-11 1.64E-11 4.73E-12 2.67E-11 1.28E-11 res: 2.21E-11 1.21E-11 6.49E-11 7.66E-11 5.88E-11 2.82E-11 2.66E-11 2.20E-11 ene: -6.85E-02 -1.45E-02 3.03E-02 4.91E-02 8.58E-02 1.01E-01 1.15E-01 1.93E-01 ene: 2.31E-01 2.85E-01 3.33E-01 3.34E-01 3.78E-01 3.89E-01 3.95E-01 4.07E-01 eigenvalues (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations -6.8523E-02 -1.4550E-02 3.0256E-02 4.9123E-02 8.5840E-02 1.0107E-01 1.1549E-01 1.9344E-01 2.3051E-01 2.8476E-01 3.3271E-01 3.3396E-01 3.7778E-01 3.8927E-01 3.9510E-01 4.0713E-01 mean kinetic energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.0677E-01 1.7494E-01 2.0224E-01 2.1022E-01 2.6840E-01 2.7582E-01 2.8538E-01 3.9961E-01 3.9024E-01 4.7471E-01 5.3579E-01 5.4861E-01 5.8630E-01 6.0511E-01 5.9505E-01 6.1020E-01 mean non-local energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.0171E-01 1.4046E-01 7.4824E-02 6.3472E-02 9.2838E-02 5.3627E-02 7.3908E-02 9.9769E-02 3.0666E-02 6.8377E-02 7.0172E-02 6.0597E-02 8.7767E-02 6.7949E-02 4.6870E-02 3.1040E-02 Non-SCF iterations; k pt # 13 k= -0.25000 0.25000 0.25000 band residuals: res: 3.27E-02 3.33E-02 3.38E-02 3.84E-02 3.46E-02 3.77E-02 4.48E-02 3.49E-02 res: 3.09E-02 2.26E-02 3.26E-02 4.48E-02 3.24E-02 1.69E-02 2.36E-02 2.76E-02 ene: -9.76E-02 -4.07E-02 7.23E-02 9.81E-02 1.53E-01 1.84E-01 2.18E-01 2.27E-01 ene: 2.36E-01 2.74E-01 2.97E-01 3.74E-01 4.02E-01 4.15E-01 4.44E-01 4.82E-01 res: 3.93E-04 4.08E-04 3.05E-04 1.15E-04 3.13E-04 1.73E-04 3.47E-04 6.26E-05 res: 2.19E-04 1.38E-04 5.52E-04 7.34E-04 8.53E-04 1.44E-03 1.09E-03 2.58E-03 ene: -1.18E-01 -6.09E-02 5.83E-02 8.89E-02 1.40E-01 1.72E-01 2.03E-01 2.21E-01 ene: 2.27E-01 2.66E-01 2.77E-01 3.44E-01 3.78E-01 3.86E-01 3.89E-01 4.33E-01 res: 9.32E-07 6.30E-07 7.05E-07 2.58E-07 2.29E-06 1.21E-06 4.04E-07 5.03E-07 res: 2.19E-07 1.99E-07 5.40E-07 2.91E-06 1.17E-05 2.82E-05 1.01E-05 1.18E-03 ene: -1.19E-01 -6.11E-02 5.82E-02 8.89E-02 1.40E-01 1.72E-01 2.02E-01 2.21E-01 ene: 2.27E-01 2.66E-01 2.76E-01 3.44E-01 3.77E-01 3.85E-01 3.89E-01 4.22E-01 res: 9.50E-11 7.62E-11 1.55E-10 8.35E-11 4.09E-10 1.65E-11 6.42E-11 2.49E-11 res: 4.57E-11 7.47E-11 2.27E-10 3.56E-09 6.52E-08 1.42E-07 9.32E-08 1.21E-04 ene: -1.19E-01 -6.11E-02 5.82E-02 8.89E-02 1.40E-01 1.72E-01 2.02E-01 2.21E-01 ene: 2.27E-01 2.66E-01 2.76E-01 3.44E-01 3.77E-01 3.85E-01 3.89E-01 4.20E-01 res: 9.45E-11 7.62E-11 7.35E-12 8.34E-11 1.54E-11 1.46E-11 6.31E-11 2.41E-11 res: 4.45E-11 7.37E-11 2.14E-11 4.70E-11 5.21E-10 6.01E-10 1.26E-09 1.66E-05 ene: -1.19E-01 -6.11E-02 5.82E-02 8.89E-02 1.40E-01 1.72E-01 2.02E-01 2.21E-01 ene: 2.27E-01 2.66E-01 2.76E-01 3.44E-01 3.77E-01 3.85E-01 3.89E-01 4.20E-01 res: 9.45E-11 7.62E-11 7.35E-12 8.34E-11 1.54E-11 1.46E-11 6.31E-11 2.41E-11 res: 4.45E-11 7.37E-11 2.14E-11 4.69E-11 4.37E-11 7.62E-11 7.67E-11 1.57E-06 ene: -1.19E-01 -6.11E-02 5.82E-02 8.89E-02 1.40E-01 1.72E-01 2.02E-01 2.21E-01 ene: 2.27E-01 2.66E-01 2.76E-01 3.44E-01 3.77E-01 3.85E-01 3.89E-01 4.20E-01 eigenvalues (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations -1.1862E-01 -6.1060E-02 5.8161E-02 8.8895E-02 1.3994E-01 1.7177E-01 2.0224E-01 2.2135E-01 2.2709E-01 2.6610E-01 2.7639E-01 3.4367E-01 3.7653E-01 3.8472E-01 3.8867E-01 4.1979E-01 mean kinetic energy (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations 5.1256E-02 1.1459E-01 2.3356E-01 2.6242E-01 3.3117E-01 3.7184E-01 3.9369E-01 4.3979E-01 4.0499E-01 4.4054E-01 4.4077E-01 5.6009E-01 5.7014E-01 5.9613E-01 6.1229E-01 6.6737E-01 mean non-local energy (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations 8.9477E-02 1.0335E-01 9.1939E-02 6.8025E-02 1.1413E-01 8.1446E-02 7.8510E-02 9.9287E-02 7.4524E-02 1.8160E-02 7.9268E-02 3.7646E-02 6.9648E-02 1.0359E-02 8.9095E-02 4.7036E-02 Non-SCF iterations; k pt # 14 k= 0.50000 0.50000 0.25000 band residuals: res: 4.49E-02 3.51E-02 2.51E-02 3.11E-02 4.84E-02 4.54E-02 4.00E-02 2.84E-02 res: 4.12E-02 2.03E-02 2.94E-02 5.02E-02 6.19E-02 2.35E-02 4.42E-02 3.56E-02 ene: -2.95E-02 -1.51E-02 2.06E-02 4.53E-02 1.35E-01 1.55E-01 1.63E-01 2.01E-01 ene: 2.15E-01 2.49E-01 3.03E-01 3.40E-01 3.43E-01 3.96E-01 5.60E-01 5.94E-01 res: 4.01E-04 4.78E-04 3.19E-04 3.77E-04 3.71E-04 1.80E-04 4.26E-04 2.57E-04 res: 5.19E-04 2.96E-04 3.97E-04 4.34E-04 3.05E-04 5.21E-04 3.21E-03 1.87E-03 ene: -5.28E-02 -3.24E-02 9.59E-03 2.89E-02 1.22E-01 1.46E-01 1.49E-01 1.89E-01 ene: 2.00E-01 2.41E-01 2.90E-01 3.22E-01 3.26E-01 3.73E-01 4.97E-01 5.21E-01 res: 6.24E-07 3.13E-07 1.82E-07 4.08E-07 8.27E-07 3.35E-07 4.28E-07 1.63E-06 res: 2.51E-07 4.01E-07 3.39E-07 1.13E-07 4.47E-07 2.68E-07 7.83E-04 1.09E-03 ene: -5.30E-02 -3.26E-02 9.54E-03 2.88E-02 1.21E-01 1.46E-01 1.49E-01 1.88E-01 ene: 2.00E-01 2.41E-01 2.90E-01 3.21E-01 3.25E-01 3.73E-01 4.79E-01 5.13E-01 res: 7.72E-11 6.28E-11 4.37E-11 5.66E-11 1.21E-11 7.24E-11 9.44E-12 3.54E-11 res: 9.95E-11 1.76E-11 2.64E-11 2.96E-11 1.21E-10 4.07E-10 1.13E-05 7.50E-05 ene: -5.30E-02 -3.26E-02 9.54E-03 2.88E-02 1.21E-01 1.46E-01 1.49E-01 1.88E-01 ene: 2.00E-01 2.41E-01 2.90E-01 3.21E-01 3.25E-01 3.73E-01 4.79E-01 5.11E-01 res: 7.71E-11 6.28E-11 4.37E-11 5.63E-11 1.18E-11 7.23E-11 8.99E-12 3.40E-11 res: 9.92E-11 1.72E-11 2.59E-11 2.88E-11 1.16E-11 3.94E-11 7.27E-07 7.56E-05 ene: -5.30E-02 -3.26E-02 9.54E-03 2.88E-02 1.21E-01 1.46E-01 1.49E-01 1.88E-01 ene: 2.00E-01 2.41E-01 2.90E-01 3.21E-01 3.25E-01 3.73E-01 4.79E-01 5.10E-01 eigenvalues (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations -5.2974E-02 -3.2557E-02 9.5440E-03 2.8794E-02 1.2137E-01 1.4637E-01 1.4864E-01 1.8843E-01 1.9954E-01 2.4121E-01 2.8977E-01 3.2145E-01 3.2538E-01 3.7334E-01 4.7873E-01 5.1037E-01 mean kinetic energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.3274E-01 1.3802E-01 1.8517E-01 1.9106E-01 3.1309E-01 3.1819E-01 3.4282E-01 3.4291E-01 4.0995E-01 4.0791E-01 4.9731E-01 5.0546E-01 5.3209E-01 5.2580E-01 7.4488E-01 7.5755E-01 mean non-local energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.2249E-01 9.8464E-02 9.2425E-02 6.0502E-02 1.1069E-01 5.2052E-02 7.8233E-02 2.9542E-02 9.2023E-02 1.0442E-01 5.2435E-02 6.0973E-02 2.8950E-02 8.1365E-02 3.4438E-02 3.4247E-02 Non-SCF iterations; k pt # 15 k= 0.00000 0.00000 0.50000 band residuals: res: 4.01E-02 5.91E-02 4.89E-02 5.95E-02 2.87E-02 2.19E-02 1.99E-02 2.08E-02 res: 1.86E-02 1.65E-02 1.75E-02 2.47E-02 1.18E-02 1.91E-02 1.75E-02 8.57E-03 ene: -1.02E-01 -7.91E-02 1.24E-01 1.35E-01 2.41E-01 2.45E-01 2.53E-01 2.63E-01 ene: 3.00E-01 3.02E-01 3.05E-01 3.12E-01 3.24E-01 3.53E-01 3.67E-01 4.02E-01 res: 2.89E-04 1.11E-03 2.52E-04 4.54E-04 4.10E-05 9.18E-05 2.75E-04 5.82E-04 res: 1.95E-05 4.79E-05 5.88E-05 1.00E-04 7.55E-04 9.87E-04 6.83E-04 1.03E-03 ene: -1.22E-01 -1.22E-01 1.12E-01 1.12E-01 2.39E-01 2.39E-01 2.39E-01 2.40E-01 ene: 2.97E-01 2.97E-01 2.97E-01 2.97E-01 3.01E-01 3.01E-01 3.55E-01 3.55E-01 res: 5.17E-07 3.46E-06 3.42E-08 2.51E-06 2.71E-09 2.73E-09 2.25E-07 5.35E-07 res: 2.03E-08 5.00E-08 4.92E-08 1.37E-07 2.70E-08 2.25E-07 1.41E-07 4.03E-07 ene: -1.22E-01 -1.22E-01 1.12E-01 1.12E-01 2.39E-01 2.39E-01 2.39E-01 2.39E-01 ene: 2.97E-01 2.97E-01 2.97E-01 2.97E-01 3.01E-01 3.01E-01 3.55E-01 3.55E-01 res: 4.19E-11 1.30E-10 1.62E-11 2.58E-10 1.63E-11 8.42E-11 1.10E-11 2.41E-11 res: 3.11E-11 7.39E-11 4.08E-11 5.78E-11 3.17E-11 8.16E-11 2.19E-11 2.63E-11 ene: -1.22E-01 -1.22E-01 1.12E-01 1.12E-01 2.39E-01 2.39E-01 2.39E-01 2.39E-01 ene: 2.97E-01 2.97E-01 2.97E-01 2.97E-01 3.01E-01 3.01E-01 3.55E-01 3.55E-01 res: 6.93E-12 4.21E-11 1.05E-11 1.47E-11 1.65E-11 8.40E-11 1.09E-11 2.42E-11 res: 3.33E-11 7.17E-11 3.20E-11 6.66E-11 3.41E-11 7.91E-11 2.38E-11 2.44E-11 ene: -1.22E-01 -1.22E-01 1.12E-01 1.12E-01 2.39E-01 2.39E-01 2.39E-01 2.39E-01 ene: 2.97E-01 2.97E-01 2.97E-01 2.97E-01 3.01E-01 3.01E-01 3.55E-01 3.55E-01 eigenvalues (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations -1.2224E-01 -1.2224E-01 1.1217E-01 1.1217E-01 2.3892E-01 2.3892E-01 2.3893E-01 2.3893E-01 2.9724E-01 2.9724E-01 2.9731E-01 2.9731E-01 3.0075E-01 3.0075E-01 3.5522E-01 3.5522E-01 mean kinetic energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 4.7370E-02 4.7369E-02 2.9247E-01 2.9247E-01 4.7275E-01 4.7275E-01 4.7272E-01 4.7272E-01 4.8642E-01 4.8642E-01 4.8639E-01 4.8639E-01 4.8509E-01 4.8509E-01 4.5645E-01 4.5645E-01 mean non-local energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 8.8900E-02 8.8901E-02 8.7803E-02 8.7803E-02 1.2516E-01 1.2516E-01 1.2503E-01 1.2503E-01 1.6478E-03 1.6478E-03 1.7026E-03 1.7026E-03 1.3679E-01 1.3679E-01 3.5978E-02 3.5978E-02 Non-SCF iterations; k pt # 16 k= 0.25000 0.00000 0.50000 band residuals: res: 4.86E-02 3.67E-02 3.42E-02 5.18E-02 2.57E-02 3.63E-02 3.12E-02 2.09E-02 res: 3.17E-02 4.12E-02 2.34E-02 2.58E-02 3.77E-02 3.19E-02 1.63E-02 1.91E-02 ene: -8.63E-02 -6.65E-02 1.15E-01 1.27E-01 1.47E-01 1.56E-01 1.98E-01 2.00E-01 ene: 2.45E-01 2.71E-01 3.44E-01 3.77E-01 4.06E-01 4.24E-01 4.53E-01 4.71E-01 res: 1.92E-04 8.62E-04 2.26E-04 4.70E-04 1.70E-04 4.95E-04 1.03E-04 2.06E-04 res: 2.94E-04 8.65E-04 4.26E-04 1.16E-03 9.31E-04 1.21E-03 1.33E-03 1.41E-03 ene: -9.67E-02 -9.64E-02 1.05E-01 1.06E-01 1.38E-01 1.38E-01 1.91E-01 1.91E-01 ene: 2.34E-01 2.35E-01 3.35E-01 3.35E-01 3.86E-01 3.87E-01 4.23E-01 4.33E-01 res: 1.59E-07 1.28E-06 3.90E-07 1.58E-06 1.64E-07 1.35E-06 3.93E-07 1.14E-06 res: 1.27E-06 7.88E-07 3.94E-07 4.41E-06 6.04E-06 5.89E-05 5.53E-05 1.46E-04 ene: -9.67E-02 -9.67E-02 1.05E-01 1.05E-01 1.38E-01 1.38E-01 1.91E-01 1.91E-01 ene: 2.34E-01 2.34E-01 3.34E-01 3.34E-01 3.85E-01 3.85E-01 4.22E-01 4.31E-01 res: 1.25E-11 1.15E-10 3.76E-12 1.27E-11 4.43E-11 1.50E-11 7.48E-12 2.35E-11 res: 1.43E-10 4.88E-11 9.45E-10 3.91E-09 1.70E-07 5.91E-07 2.48E-05 9.69E-04 ene: -9.67E-02 -9.67E-02 1.05E-01 1.05E-01 1.38E-01 1.38E-01 1.91E-01 1.91E-01 ene: 2.34E-01 2.34E-01 3.34E-01 3.34E-01 3.85E-01 3.85E-01 4.22E-01 4.26E-01 res: 3.59E-12 1.26E-11 3.69E-12 1.26E-11 1.44E-11 4.39E-11 7.70E-12 2.28E-11 res: 1.52E-11 4.72E-11 6.25E-11 2.76E-11 1.15E-09 8.31E-09 3.47E-06 9.59E-05 ene: -9.67E-02 -9.67E-02 1.05E-01 1.05E-01 1.38E-01 1.38E-01 1.91E-01 1.91E-01 ene: 2.34E-01 2.34E-01 3.34E-01 3.34E-01 3.85E-01 3.85E-01 4.21E-01 4.22E-01 res: 3.59E-12 1.26E-11 3.69E-12 1.26E-11 1.44E-11 4.39E-11 7.69E-12 2.28E-11 res: 1.52E-11 4.71E-11 2.65E-11 6.25E-11 7.26E-11 1.64E-10 1.36E-06 1.05E-04 ene: -9.67E-02 -9.67E-02 1.05E-01 1.05E-01 1.38E-01 1.38E-01 1.91E-01 1.91E-01 ene: 2.34E-01 2.34E-01 3.34E-01 3.34E-01 3.85E-01 3.85E-01 4.21E-01 4.22E-01 res: 3.59E-12 1.26E-11 3.69E-12 1.25E-11 1.44E-11 4.38E-11 7.69E-12 2.28E-11 res: 1.51E-11 4.71E-11 2.65E-11 6.23E-11 6.06E-11 9.75E-11 2.11E-07 2.83E-06 ene: -9.67E-02 -9.67E-02 1.05E-01 1.05E-01 1.38E-01 1.38E-01 1.91E-01 1.91E-01 ene: 2.34E-01 2.34E-01 3.34E-01 3.34E-01 3.85E-01 3.85E-01 4.21E-01 4.21E-01 eigenvalues (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations -9.6721E-02 -9.6721E-02 1.0515E-01 1.0515E-01 1.3825E-01 1.3825E-01 1.9116E-01 1.9116E-01 2.3414E-01 2.3414E-01 3.3445E-01 3.3445E-01 3.8511E-01 3.8511E-01 4.2147E-01 4.2148E-01 mean kinetic energy (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations 7.4635E-02 7.4635E-02 2.9061E-01 2.9061E-01 3.1974E-01 3.1974E-01 3.9703E-01 3.9703E-01 3.9383E-01 3.9383E-01 5.4162E-01 5.4162E-01 6.2126E-01 6.2126E-01 6.3613E-01 6.3611E-01 mean non-local energy (hartree) for 16 bands after 7 non-SCF iterations with 4 CG line minimizations 9.3237E-02 9.3238E-02 1.0557E-01 1.0557E-01 7.5924E-02 7.5924E-02 8.5697E-02 8.5697E-02 5.1530E-02 5.1530E-02 6.8551E-02 6.8553E-02 4.9903E-02 4.9903E-02 7.2938E-02 7.2649E-02 Non-SCF iterations; k pt # 17 k= 0.50000 0.00000 0.50000 band residuals: res: 3.70E-02 2.85E-02 4.00E-02 4.60E-02 3.89E-02 4.16E-02 4.55E-02 3.83E-02 res: 5.18E-02 4.31E-02 2.49E-02 6.04E-02 1.98E-02 2.66E-02 4.37E-02 2.99E-02 ene: -1.67E-02 -1.26E-02 1.04E-02 2.68E-02 1.75E-01 1.83E-01 1.89E-01 1.96E-01 ene: 2.34E-01 2.40E-01 2.49E-01 2.64E-01 4.20E-01 4.61E-01 4.84E-01 5.68E-01 res: 3.55E-04 3.32E-04 2.70E-04 8.03E-04 1.71E-04 1.60E-04 3.73E-04 7.75E-04 res: 3.37E-04 3.83E-04 4.11E-04 1.13E-03 4.81E-04 1.29E-03 7.94E-04 2.26E-03 ene: -3.40E-02 -3.40E-02 -3.11E-03 -2.80E-03 1.68E-01 1.69E-01 1.80E-01 1.80E-01 ene: 2.21E-01 2.21E-01 2.38E-01 2.38E-01 3.96E-01 3.98E-01 4.40E-01 4.41E-01 res: 2.66E-07 7.00E-07 4.05E-07 1.84E-06 4.94E-07 8.02E-06 3.26E-07 1.88E-06 res: 7.07E-08 4.68E-06 1.92E-08 1.57E-06 2.02E-07 5.44E-06 1.04E-06 6.89E-06 ene: -3.41E-02 -3.41E-02 -3.17E-03 -3.17E-03 1.68E-01 1.68E-01 1.80E-01 1.80E-01 ene: 2.20E-01 2.20E-01 2.38E-01 2.38E-01 3.96E-01 3.96E-01 4.40E-01 4.40E-01 res: 2.22E-11 5.15E-11 2.30E-11 1.33E-10 4.76E-11 9.01E-10 5.38E-11 2.18E-10 res: 1.02E-11 7.62E-11 3.65E-11 2.91E-11 8.45E-11 2.09E-09 3.83E-09 4.41E-09 ene: -3.41E-02 -3.41E-02 -3.17E-03 -3.17E-03 1.68E-01 1.68E-01 1.80E-01 1.80E-01 ene: 2.20E-01 2.20E-01 2.38E-01 2.38E-01 3.96E-01 3.96E-01 4.40E-01 4.40E-01 res: 2.21E-11 5.16E-11 5.15E-12 2.29E-11 4.21E-11 5.53E-11 1.36E-11 5.42E-11 res: 9.29E-12 7.71E-11 2.57E-11 4.00E-11 8.69E-11 8.99E-11 4.13E-11 1.54E-11 ene: -3.41E-02 -3.41E-02 -3.17E-03 -3.17E-03 1.68E-01 1.68E-01 1.80E-01 1.80E-01 ene: 2.20E-01 2.20E-01 2.38E-01 2.38E-01 3.96E-01 3.96E-01 4.40E-01 4.40E-01 eigenvalues (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations -3.4085E-02 -3.4085E-02 -3.1726E-03 -3.1726E-03 1.6838E-01 1.6838E-01 1.7988E-01 1.7988E-01 2.2049E-01 2.2049E-01 2.3774E-01 2.3774E-01 3.9603E-01 3.9603E-01 4.4004E-01 4.4004E-01 mean kinetic energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.5697E-01 1.5697E-01 1.5020E-01 1.5020E-01 3.6774E-01 3.6774E-01 3.8602E-01 3.8602E-01 3.8283E-01 3.8283E-01 3.9774E-01 3.9774E-01 6.2697E-01 6.2697E-01 6.1843E-01 6.1843E-01 mean non-local energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.4046E-01 1.4047E-01 4.1714E-02 4.1714E-02 8.1320E-02 8.1320E-02 1.2427E-01 1.2427E-01 1.3793E-02 1.3793E-02 7.1214E-02 7.1213E-02 3.8242E-02 3.8243E-02 7.4828E-02 7.4826E-02 Non-SCF iterations; k pt # 18 k= 0.25000 0.25000 0.50000 band residuals: res: 3.67E-02 3.77E-02 4.26E-02 3.47E-02 2.84E-02 5.24E-02 4.56E-02 3.39E-02 res: 2.68E-02 2.62E-02 2.63E-02 2.30E-02 1.98E-02 3.05E-02 1.61E-02 1.83E-02 ene: -2.99E-02 -9.02E-03 5.85E-02 6.30E-02 8.60E-02 1.03E-01 1.99E-01 2.21E-01 ene: 2.80E-01 2.85E-01 3.16E-01 3.23E-01 3.63E-01 3.88E-01 4.30E-01 4.62E-01 res: 3.70E-04 9.53E-04 2.35E-04 6.06E-04 3.45E-04 1.21E-03 6.31E-04 2.22E-03 res: 1.29E-04 3.16E-04 9.59E-05 4.19E-04 3.17E-04 4.85E-04 1.24E-03 1.84E-03 ene: -4.72E-02 -4.69E-02 4.80E-02 4.85E-02 7.31E-02 7.35E-02 1.84E-01 1.85E-01 ene: 2.75E-01 2.76E-01 3.12E-01 3.12E-01 3.51E-01 3.51E-01 3.77E-01 3.77E-01 res: 7.60E-07 1.52E-06 3.22E-07 2.96E-06 4.30E-07 2.86E-06 1.51E-06 8.42E-06 res: 1.69E-08 1.56E-07 1.34E-08 2.49E-07 6.12E-08 5.00E-08 3.10E-07 2.04E-06 ene: -4.73E-02 -4.73E-02 4.79E-02 4.79E-02 7.30E-02 7.30E-02 1.84E-01 1.84E-01 ene: 2.75E-01 2.75E-01 3.12E-01 3.12E-01 3.51E-01 3.51E-01 3.77E-01 3.77E-01 res: 6.03E-11 9.06E-11 2.92E-11 3.51E-10 3.87E-11 3.19E-10 1.53E-11 8.35E-11 res: 2.90E-11 6.07E-11 4.83E-11 6.63E-11 5.95E-11 5.96E-12 7.26E-11 1.69E-10 ene: -4.73E-02 -4.73E-02 4.79E-02 4.79E-02 7.30E-02 7.30E-02 1.84E-01 1.84E-01 ene: 2.75E-01 2.75E-01 3.12E-01 3.12E-01 3.51E-01 3.51E-01 3.77E-01 3.77E-01 res: 6.03E-11 9.06E-11 1.19E-11 2.90E-11 1.28E-11 3.87E-11 1.43E-11 8.45E-11 res: 3.25E-11 5.72E-11 4.51E-11 6.95E-11 6.32E-12 5.92E-11 1.81E-11 7.09E-11 ene: -4.73E-02 -4.73E-02 4.79E-02 4.79E-02 7.30E-02 7.30E-02 1.84E-01 1.84E-01 ene: 2.75E-01 2.75E-01 3.12E-01 3.12E-01 3.51E-01 3.51E-01 3.77E-01 3.77E-01 eigenvalues (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations -4.7322E-02 -4.7322E-02 4.7947E-02 4.7947E-02 7.3023E-02 7.3023E-02 1.8386E-01 1.8386E-01 2.7547E-01 2.7547E-01 3.1192E-01 3.1192E-01 3.5088E-01 3.5088E-01 3.7690E-01 3.7690E-01 mean kinetic energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.3116E-01 1.3116E-01 2.2918E-01 2.2918E-01 2.3331E-01 2.3331E-01 3.7932E-01 3.7933E-01 4.7377E-01 4.7377E-01 4.8394E-01 4.8394E-01 5.6011E-01 5.6011E-01 5.7044E-01 5.7044E-01 mean non-local energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.0998E-01 1.0998E-01 1.0423E-01 1.0423E-01 4.3582E-02 4.3581E-02 8.8051E-02 8.8051E-02 7.8257E-02 7.8256E-02 4.1232E-02 4.1232E-02 5.4389E-02 5.4389E-02 6.6083E-02 6.6085E-02 Non-SCF iterations; k pt # 19 k= 0.50000 0.25000 0.50000 band residuals: res: 5.11E-02 3.59E-02 4.21E-02 2.93E-02 2.68E-02 3.92E-02 4.16E-02 4.08E-02 res: 2.38E-02 1.97E-02 2.50E-02 3.44E-02 3.20E-02 2.15E-02 1.63E-02 1.61E-02 ene: -2.99E-02 -1.66E-02 5.81E-02 7.40E-02 9.03E-02 1.05E-01 1.90E-01 2.01E-01 ene: 2.90E-01 3.08E-01 3.19E-01 3.32E-01 3.67E-01 3.81E-01 4.27E-01 4.38E-01 res: 3.28E-04 5.26E-04 1.41E-04 6.83E-04 6.40E-04 1.85E-03 1.60E-04 1.18E-03 res: 4.37E-04 1.01E-03 2.11E-04 1.30E-03 3.24E-04 7.15E-04 1.85E-03 1.70E-03 ene: -4.73E-02 -4.72E-02 4.81E-02 4.92E-02 7.31E-02 7.35E-02 1.84E-01 1.84E-01 ene: 2.76E-01 2.77E-01 3.12E-01 3.12E-01 3.51E-01 3.51E-01 3.77E-01 3.78E-01 res: 2.36E-07 9.42E-07 1.46E-07 7.52E-06 6.04E-07 4.49E-06 1.63E-07 6.56E-06 res: 7.78E-08 2.84E-06 5.69E-08 1.68E-07 2.84E-08 1.92E-07 5.37E-07 2.47E-06 ene: -4.73E-02 -4.73E-02 4.80E-02 4.80E-02 7.30E-02 7.30E-02 1.84E-01 1.84E-01 ene: 2.76E-01 2.76E-01 3.12E-01 3.12E-01 3.51E-01 3.51E-01 3.77E-01 3.77E-01 res: 2.59E-11 6.52E-11 2.08E-11 7.39E-10 6.35E-11 4.13E-10 4.48E-11 3.70E-11 res: 1.78E-11 4.59E-10 1.09E-11 7.41E-11 2.02E-11 7.49E-12 5.40E-11 3.63E-10 ene: -4.73E-02 -4.73E-02 4.80E-02 4.80E-02 7.30E-02 7.30E-02 1.84E-01 1.84E-01 ene: 2.76E-01 2.76E-01 3.12E-01 3.12E-01 3.51E-01 3.51E-01 3.77E-01 3.77E-01 res: 2.60E-11 6.51E-11 1.69E-11 2.20E-11 1.24E-11 6.35E-11 3.73E-11 4.45E-11 res: 1.17E-11 2.21E-11 1.17E-11 7.34E-11 7.17E-12 2.06E-11 4.14E-11 4.96E-11 ene: -4.73E-02 -4.73E-02 4.80E-02 4.80E-02 7.30E-02 7.30E-02 1.84E-01 1.84E-01 ene: 2.76E-01 2.76E-01 3.12E-01 3.12E-01 3.51E-01 3.51E-01 3.77E-01 3.77E-01 eigenvalues (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations -4.7329E-02 -4.7329E-02 4.8028E-02 4.8028E-02 7.2954E-02 7.2954E-02 1.8382E-01 1.8382E-01 2.7561E-01 2.7561E-01 3.1182E-01 3.1182E-01 3.5088E-01 3.5088E-01 3.7686E-01 3.7686E-01 mean kinetic energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.3117E-01 1.3117E-01 2.2919E-01 2.2919E-01 2.3330E-01 2.3330E-01 3.7936E-01 3.7936E-01 4.7374E-01 4.7374E-01 4.8392E-01 4.8392E-01 5.6011E-01 5.6011E-01 5.7042E-01 5.7042E-01 mean non-local energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.0998E-01 1.0998E-01 1.0436E-01 1.0436E-01 4.3453E-02 4.3453E-02 8.8093E-02 8.8094E-02 7.8195E-02 7.8195E-02 4.1200E-02 4.1200E-02 5.4425E-02 5.4424E-02 6.6101E-02 6.6101E-02 Non-SCF iterations; k pt # 20 k= -0.25000 0.25000 0.50000 band residuals: res: 5.48E-02 3.24E-02 4.13E-02 3.82E-02 3.45E-02 3.94E-02 3.75E-02 2.02E-02 res: 2.98E-02 4.72E-02 2.44E-02 3.42E-02 3.06E-02 2.37E-02 1.34E-02 1.73E-02 ene: -7.52E-02 -6.83E-02 1.11E-01 1.27E-01 1.45E-01 1.61E-01 1.96E-01 2.17E-01 ene: 2.49E-01 2.59E-01 3.42E-01 3.76E-01 4.01E-01 4.20E-01 4.55E-01 4.95E-01 res: 4.97E-04 4.74E-04 1.45E-04 6.85E-04 1.15E-04 9.66E-04 7.23E-05 1.14E-03 res: 5.69E-04 1.51E-03 1.64E-04 1.58E-03 5.44E-04 2.39E-03 1.26E-03 2.06E-03 ene: -9.67E-02 -9.64E-02 1.05E-01 1.06E-01 1.38E-01 1.39E-01 1.91E-01 1.92E-01 ene: 2.34E-01 2.35E-01 3.35E-01 3.37E-01 3.85E-01 3.87E-01 4.23E-01 4.32E-01 res: 1.36E-07 1.09E-06 4.47E-07 6.93E-06 8.46E-08 7.09E-06 2.15E-08 1.26E-05 res: 1.56E-07 1.02E-05 1.19E-07 1.16E-05 5.91E-06 8.62E-05 9.66E-05 2.12E-04 ene: -9.67E-02 -9.67E-02 1.05E-01 1.05E-01 1.38E-01 1.38E-01 1.91E-01 1.91E-01 ene: 2.34E-01 2.34E-01 3.35E-01 3.35E-01 3.85E-01 3.85E-01 4.22E-01 4.26E-01 res: 1.18E-11 1.70E-10 9.64E-11 2.24E-09 1.39E-11 3.13E-09 2.02E-11 3.27E-10 res: 4.34E-11 6.25E-10 1.37E-10 2.87E-08 4.61E-08 3.73E-07 1.33E-05 4.27E-04 ene: -9.67E-02 -9.67E-02 1.05E-01 1.05E-01 1.38E-01 1.38E-01 1.91E-01 1.91E-01 ene: 2.34E-01 2.34E-01 3.35E-01 3.35E-01 3.85E-01 3.85E-01 4.22E-01 4.23E-01 res: 6.26E-12 1.24E-11 6.90E-11 1.14E-11 1.17E-11 9.98E-12 1.51E-11 2.66E-11 res: 3.97E-11 5.32E-11 2.86E-11 7.33E-11 7.89E-10 5.32E-09 5.89E-06 2.80E-05 ene: -9.67E-02 -9.67E-02 1.05E-01 1.05E-01 1.38E-01 1.38E-01 1.91E-01 1.91E-01 ene: 2.34E-01 2.34E-01 3.35E-01 3.35E-01 3.85E-01 3.85E-01 4.21E-01 4.22E-01 res: 6.25E-12 1.24E-11 1.17E-11 6.86E-11 1.11E-11 1.06E-11 1.51E-11 2.66E-11 res: 3.97E-11 5.32E-11 3.10E-11 7.04E-11 7.61E-11 6.19E-11 8.21E-07 2.92E-05 ene: -9.67E-02 -9.67E-02 1.05E-01 1.05E-01 1.38E-01 1.38E-01 1.91E-01 1.91E-01 ene: 2.34E-01 2.34E-01 3.35E-01 3.35E-01 3.85E-01 3.85E-01 4.21E-01 4.21E-01 eigenvalues (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations -9.6722E-02 -9.6722E-02 1.0521E-01 1.0521E-01 1.3819E-01 1.3819E-01 1.9118E-01 1.9118E-01 2.3407E-01 2.3407E-01 3.3454E-01 3.3454E-01 3.8517E-01 3.8517E-01 4.2142E-01 4.2149E-01 mean kinetic energy (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations 7.4638E-02 7.4637E-02 2.9058E-01 2.9058E-01 3.1980E-01 3.1980E-01 3.9701E-01 3.9701E-01 3.9385E-01 3.9385E-01 5.4154E-01 5.4154E-01 6.2124E-01 6.2124E-01 6.3621E-01 6.3615E-01 mean non-local energy (hartree) for 16 bands after 6 non-SCF iterations with 4 CG line minimizations 9.3239E-02 9.3239E-02 1.0552E-01 1.0552E-01 7.6063E-02 7.6064E-02 8.5667E-02 8.5667E-02 5.1463E-02 5.1462E-02 6.8485E-02 6.8486E-02 4.9940E-02 4.9939E-02 7.2696E-02 7.3576E-02 Non-SCF iterations; k pt # 21 k= 0.50000 0.50000 0.50000 band residuals: res: 5.10E-02 4.32E-02 3.72E-02 2.88E-02 2.35E-02 3.18E-02 3.67E-02 2.81E-02 res: 5.45E-02 2.30E-02 4.01E-02 4.05E-02 2.96E-02 2.59E-02 3.20E-02 3.37E-02 ene: -2.61E-02 -1.55E-02 1.59E-02 2.77E-02 1.79E-01 1.86E-01 1.89E-01 2.02E-01 ene: 2.28E-01 2.38E-01 2.45E-01 2.60E-01 4.13E-01 4.41E-01 4.75E-01 5.69E-01 res: 9.12E-05 3.30E-04 2.67E-04 9.04E-04 1.30E-04 3.00E-04 2.82E-04 7.04E-04 res: 2.76E-04 4.07E-04 7.20E-04 8.46E-04 1.83E-04 1.23E-03 1.11E-03 2.65E-03 ene: -3.41E-02 -3.41E-02 -3.01E-03 -2.66E-03 1.69E-01 1.69E-01 1.80E-01 1.80E-01 ene: 2.21E-01 2.21E-01 2.38E-01 2.38E-01 3.96E-01 3.96E-01 4.40E-01 4.41E-01 res: 4.61E-08 2.89E-07 4.20E-07 1.87E-06 7.89E-07 4.81E-06 8.40E-08 1.03E-06 res: 3.64E-07 1.80E-06 7.25E-08 3.64E-07 4.61E-08 7.65E-07 2.54E-06 9.63E-06 ene: -3.41E-02 -3.41E-02 -3.09E-03 -3.09E-03 1.68E-01 1.68E-01 1.80E-01 1.80E-01 ene: 2.20E-01 2.20E-01 2.38E-01 2.38E-01 3.96E-01 3.96E-01 4.40E-01 4.40E-01 res: 5.53E-12 1.67E-11 2.49E-11 1.27E-10 7.82E-12 5.59E-10 1.24E-11 1.08E-10 res: 8.43E-11 1.98E-11 2.34E-11 4.82E-11 4.14E-11 6.39E-10 1.03E-08 1.85E-08 ene: -3.41E-02 -3.41E-02 -3.09E-03 -3.09E-03 1.68E-01 1.68E-01 1.80E-01 1.80E-01 ene: 2.20E-01 2.20E-01 2.38E-01 2.38E-01 3.96E-01 3.96E-01 4.40E-01 4.40E-01 res: 5.34E-12 1.69E-11 4.14E-12 2.50E-11 7.80E-12 3.11E-11 5.29E-12 1.34E-11 res: 1.91E-11 8.51E-11 2.19E-11 4.98E-11 3.79E-11 6.19E-11 6.25E-11 8.05E-11 ene: -3.41E-02 -3.41E-02 -3.09E-03 -3.09E-03 1.68E-01 1.68E-01 1.80E-01 1.80E-01 ene: 2.20E-01 2.20E-01 2.38E-01 2.38E-01 3.96E-01 3.96E-01 4.40E-01 4.40E-01 eigenvalues (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations -3.4132E-02 -3.4132E-02 -3.0939E-03 -3.0939E-03 1.6840E-01 1.6840E-01 1.7974E-01 1.7974E-01 2.2047E-01 2.2047E-01 2.3786E-01 2.3786E-01 3.9606E-01 3.9606E-01 4.3992E-01 4.3992E-01 mean kinetic energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.5694E-01 1.5694E-01 1.5021E-01 1.5021E-01 3.6771E-01 3.6771E-01 3.8603E-01 3.8603E-01 3.8284E-01 3.8284E-01 3.9772E-01 3.9772E-01 6.2694E-01 6.2694E-01 6.1856E-01 6.1856E-01 mean non-local energy (hartree) for 16 bands after 5 non-SCF iterations with 4 CG line minimizations 1.4030E-01 1.4030E-01 4.1855E-02 4.1855E-02 8.1296E-02 8.1296E-02 1.2441E-01 1.2441E-01 1.3691E-02 1.3691E-02 7.1153E-02 7.1152E-02 3.8243E-02 3.8243E-02 7.4933E-02 7.4933E-02 ====================================================================== Calculating and writing out Kohn-Sham electronic Structure file Using diagonalized wavefunctions and energies (kssform=1) Additional amount of memory required by "outkss" routine= 18.21 Mbytes. Sorting g-vecs for an output of states on an unique "big" PW basis. The inversion is the symmetry operation no. 2 The symmetry operations no. 1 and no. 2 are related through the inversion. The symmetry operation no. 2 will be suppressed. The symmetry operations no. 7 and no. 8 are related through the inversion. The symmetry operation no. 7 will be suppressed. - outkss - WARNING: GW prog. may give incorrect results !! - outkss - ERROR: Non-symmorphic operations still remain in the symmetries list Program does not stop but _KSS file will not be created... ================================================================================ ----iterations are completed or convergence reached---- outwf : write wavefunction to file t69o_DS2_WFK gstate : exiting ================================================================================ == DATASET 3 ================================================================== mkfilename : getkss/=0, take file _KSS from output of DATASET 2. iofn2 : deduce lmnmax = 4, lnmax = 2, lmnmaxso= 4, lnmaxso= 2. gw calculation type 0 length of a real on this machine 8 ; dp= 8 Unit cell volume ucvol= 6.9169427E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.19998544E+02 degrees setshells: WARNING - The value ecutwfn= 0.360000E+01 given in the input file leads to the same values for nshwfn and npwwfn as ecutwfn= 0.343464E+01 This value will be adopted for the calculation. setshells: WARNING - The value ecuteps= 0.600000E+01 given in the input file leads to the same values for nsheps and npweps as ecuteps= 0.596503E+01 This value will be adopted for the calculation. screening : will call testlda testing Kohn-Sham structure file: t69o_DS2_KSS