.Version 5.2.0 of ABINIT .(sequential version, prepared for a x86_64_linux_pgi computer) Copyright (C) 1998-2006 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors. Please read ~abinit/doc/users/acknowledgments.html for suggested acknowledgments of the ABINIT effort. For more information, see http://www.abinit.org . .Starting date : Thu 20 Jul 2006. - input file -> /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/tutorial/Input/t43.in - output file -> t43.out - root for input files -> t43i - root for output files -> t43o DATASET 11 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 2 mpssoang= 3 mpw = 90 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 2 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 1.887 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 12 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 2 mpssoang= 3 mpw = 90 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 2 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 1.887 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 13 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 13. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 2 mpssoang= 3 mpw = 90 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 2 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 1.887 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 14 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 14. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 2 mpssoang= 3 mpw = 90 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 2 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 1.887 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 21 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 21. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 10 mpssoang= 3 mpw = 92 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 10 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 1.934 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.044 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 22 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 22. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 10 mpssoang= 3 mpw = 92 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 10 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 1.934 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.044 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 23 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 23. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 10 mpssoang= 3 mpw = 92 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 10 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 1.934 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.044 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 24 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 24. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 10 mpssoang= 3 mpw = 92 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 10 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 1.934 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.044 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 31 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 31. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 28 mpssoang= 3 mpw = 94 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 28 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 2.039 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.122 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 32 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 32. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 28 mpssoang= 3 mpw = 94 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 28 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 2.039 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.122 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 33 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 33. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 28 mpssoang= 3 mpw = 94 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 28 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 2.039 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.122 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 34 : space group Fm -3 m (#225); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 34. intxc = 0 ionmov = 3 iscf = 5 ixc = 1 lmnmax = 3 lnmax = 3 mband = 3 mffmem = 1 P mgfft = 15 mkmem = 28 mpssoang= 3 mpw = 94 mqgrid = 3001 natom = 1 nfft = 3375 nkpt = 28 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4 ================================================================================ P This job should need less than 2.039 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.122 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr amu 2.69815390E+01 dilatmx 1.05000000E+00 ecut 6.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree getwfk -1 ionmov 3 jdtset 11 12 13 14 21 22 23 24 31 32 33 34 kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt13 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt14 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt21 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kpt22 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kpt23 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kpt24 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kpt31 -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -8.33333333E-02 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -2.50000000E-01 0.00000000E+00 -8.33333333E-02 -2.50000000E-01 8.33333333E-02 -8.33333333E-02 5.00000000E-01 0.00000000E+00 -1.66666667E-01 -4.16666667E-01 0.00000000E+00 -8.33333333E-02 -4.16666667E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -3.33333333E-01 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 1.66666667E-01 -8.33333333E-02 3.33333333E-01 0.00000000E+00 -1.66666667E-01 4.16666667E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.66666667E-01 5.00000000E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 0.00000000E+00 -2.50000000E-01 -4.16666667E-01 8.33333333E-02 -1.66666667E-01 -4.16666667E-01 1.66666667E-01 -8.33333333E-02 -4.16666667E-01 2.50000000E-01 -8.33333333E-02 1.66666667E-01 0.00000000E+00 -1.66666667E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 4.16666667E-01 0.00000000E+00 -4.16666667E-01 5.00000000E-01 0.00000000E+00 -3.33333333E-01 5.00000000E-01 8.33333333E-02 -2.50000000E-01 5.00000000E-01 1.66666667E-01 -8.33333333E-02 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -4.16666667E-01 0.00000000E+00 0.00000000E+00 kpt32 -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -8.33333333E-02 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -2.50000000E-01 0.00000000E+00 -8.33333333E-02 -2.50000000E-01 8.33333333E-02 -8.33333333E-02 5.00000000E-01 0.00000000E+00 -1.66666667E-01 -4.16666667E-01 0.00000000E+00 -8.33333333E-02 -4.16666667E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -3.33333333E-01 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 1.66666667E-01 -8.33333333E-02 3.33333333E-01 0.00000000E+00 -1.66666667E-01 4.16666667E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.66666667E-01 5.00000000E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 0.00000000E+00 -2.50000000E-01 -4.16666667E-01 8.33333333E-02 -1.66666667E-01 -4.16666667E-01 1.66666667E-01 -8.33333333E-02 -4.16666667E-01 2.50000000E-01 -8.33333333E-02 1.66666667E-01 0.00000000E+00 -1.66666667E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 4.16666667E-01 0.00000000E+00 -4.16666667E-01 5.00000000E-01 0.00000000E+00 -3.33333333E-01 5.00000000E-01 8.33333333E-02 -2.50000000E-01 5.00000000E-01 1.66666667E-01 -8.33333333E-02 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -4.16666667E-01 0.00000000E+00 0.00000000E+00 kpt33 -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -8.33333333E-02 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -2.50000000E-01 0.00000000E+00 -8.33333333E-02 -2.50000000E-01 8.33333333E-02 -8.33333333E-02 5.00000000E-01 0.00000000E+00 -1.66666667E-01 -4.16666667E-01 0.00000000E+00 -8.33333333E-02 -4.16666667E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -3.33333333E-01 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 1.66666667E-01 -8.33333333E-02 3.33333333E-01 0.00000000E+00 -1.66666667E-01 4.16666667E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.66666667E-01 5.00000000E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 0.00000000E+00 -2.50000000E-01 -4.16666667E-01 8.33333333E-02 -1.66666667E-01 -4.16666667E-01 1.66666667E-01 -8.33333333E-02 -4.16666667E-01 2.50000000E-01 -8.33333333E-02 1.66666667E-01 0.00000000E+00 -1.66666667E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 4.16666667E-01 0.00000000E+00 -4.16666667E-01 5.00000000E-01 0.00000000E+00 -3.33333333E-01 5.00000000E-01 8.33333333E-02 -2.50000000E-01 5.00000000E-01 1.66666667E-01 -8.33333333E-02 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -4.16666667E-01 0.00000000E+00 0.00000000E+00 kpt34 -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -8.33333333E-02 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -2.50000000E-01 0.00000000E+00 -8.33333333E-02 -2.50000000E-01 8.33333333E-02 -8.33333333E-02 5.00000000E-01 0.00000000E+00 -1.66666667E-01 -4.16666667E-01 0.00000000E+00 -8.33333333E-02 -4.16666667E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -3.33333333E-01 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 1.66666667E-01 -8.33333333E-02 3.33333333E-01 0.00000000E+00 -1.66666667E-01 4.16666667E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.66666667E-01 5.00000000E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 0.00000000E+00 -2.50000000E-01 -4.16666667E-01 8.33333333E-02 -1.66666667E-01 -4.16666667E-01 1.66666667E-01 -8.33333333E-02 -4.16666667E-01 2.50000000E-01 -8.33333333E-02 1.66666667E-01 0.00000000E+00 -1.66666667E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 4.16666667E-01 0.00000000E+00 -4.16666667E-01 5.00000000E-01 0.00000000E+00 -3.33333333E-01 5.00000000E-01 8.33333333E-02 -2.50000000E-01 5.00000000E-01 1.66666667E-01 -8.33333333E-02 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -4.16666667E-01 0.00000000E+00 0.00000000E+00 kptrlen11 1.52000000E+01 kptrlen12 1.52000000E+01 kptrlen13 1.52000000E+01 kptrlen14 1.52000000E+01 kptrlen21 3.04000000E+01 kptrlen22 3.04000000E+01 kptrlen23 3.04000000E+01 kptrlen24 3.04000000E+01 kptrlen31 4.56000000E+01 kptrlen32 4.56000000E+01 kptrlen33 4.56000000E+01 kptrlen34 4.56000000E+01 kptopt 1 kptrlatt11 2 -2 2 -2 2 2 -2 -2 2 kptrlatt12 2 -2 2 -2 2 2 -2 -2 2 kptrlatt13 2 -2 2 -2 2 2 -2 -2 2 kptrlatt14 2 -2 2 -2 2 2 -2 -2 2 kptrlatt21 4 -4 4 -4 4 4 -4 -4 4 kptrlatt22 4 -4 4 -4 4 4 -4 -4 4 kptrlatt23 4 -4 4 -4 4 4 -4 -4 4 kptrlatt24 4 -4 4 -4 4 4 -4 -4 4 kptrlatt31 6 -6 6 -6 6 6 -6 -6 6 kptrlatt32 6 -6 6 -6 6 6 -6 -6 6 kptrlatt33 6 -6 6 -6 6 6 -6 -6 6 kptrlatt34 6 -6 6 -6 6 6 -6 -6 6 P mkmem11 2 P mkmem12 2 P mkmem13 2 P mkmem14 2 P mkmem21 10 P mkmem22 10 P mkmem23 10 P mkmem24 10 P mkmem31 28 P mkmem32 28 P mkmem33 28 P mkmem34 28 natom 1 nband11 3 nband12 3 nband13 3 nband14 3 nband21 3 nband22 3 nband23 3 nband24 3 nband31 3 nband32 3 nband33 3 nband34 3 ndtset 12 ngfft 15 15 15 nkpt11 2 nkpt12 2 nkpt13 2 nkpt14 2 nkpt21 10 nkpt22 10 nkpt23 10 nkpt24 10 nkpt31 28 nkpt32 28 nkpt33 28 nkpt34 28 nstep 10 nsym 48 ntime 10 ntypat 1 occ11 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 occ12 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 occ13 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 occ14 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 occ21 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 occ22 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 occ23 2.000000 1.000000 0.000000 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1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 2.000000 1.000000 0.000000 occopt 4 optcell 1 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 225 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 toldfe 1.00000000E-06 Hartree tsmear11 1.00000000E-02 Hartree tsmear12 2.00000000E-02 Hartree tsmear13 3.00000000E-02 Hartree tsmear14 4.00000000E-02 Hartree tsmear21 1.00000000E-02 Hartree tsmear22 2.00000000E-02 Hartree tsmear23 3.00000000E-02 Hartree tsmear24 4.00000000E-02 Hartree tsmear31 1.00000000E-02 Hartree tsmear32 2.00000000E-02 Hartree tsmear33 3.00000000E-02 Hartree tsmear34 4.00000000E-02 Hartree typat 1 wtk11 0.75000 0.25000 wtk12 0.75000 0.25000 wtk13 0.75000 0.25000 wtk14 0.75000 0.25000 wtk21 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 wtk22 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 wtk23 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 wtk24 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 wtk31 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.02778 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.05556 0.02778 0.02778 0.02778 0.02778 0.02778 0.05556 0.05556 0.00926 0.00926 0.00926 wtk32 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.02778 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.05556 0.02778 0.02778 0.02778 0.02778 0.02778 0.05556 0.05556 0.00926 0.00926 0.00926 wtk33 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.02778 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.05556 0.02778 0.02778 0.02778 0.02778 0.02778 0.05556 0.05556 0.00926 0.00926 0.00926 wtk34 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.02778 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.05556 0.02778 0.02778 0.02778 0.02778 0.02778 0.05556 0.05556 0.00926 0.00926 0.00926 znucl 13.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset=11. chkinp: Checking input parameters for consistency, jdtset=12. chkinp: Checking input parameters for consistency, jdtset=13. chkinp: Checking input parameters for consistency, jdtset=14. chkinp: Checking input parameters for consistency, jdtset=21. chkinp: Checking input parameters for consistency, jdtset=22. chkinp: Checking input parameters for consistency, jdtset=23. chkinp: Checking input parameters for consistency, jdtset=24. chkinp: Checking input parameters for consistency, jdtset=31. chkinp: Checking input parameters for consistency, jdtset=32. chkinp: Checking input parameters for consistency, jdtset=33. chkinp: Checking input parameters for consistency, jdtset=34. ================================================================================ == DATASET 11 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 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= 8.458196 Hartrees makes boxcut=2 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/13al.981214.fhi - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/13al.981214.fhi Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local 13.00000 3.00000 981214 znucl, zion, pspdat 6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well No XC core correction. 1.024700 amesh (Hamman grid) pspatm: epsatm= 1.36305739 --- l ekb(1:nproj) --> 0 1.768744 1 0.900554 pspatm: atomic psp has been read and splines computed 4.08917216E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 3 bands with npw= 90 for ikpt= 1 P newkpt: treating 3 bands with npw= 89 for ikpt= 2 setup2: Arith. and geom. avg. npw (full set) are 89.750 89.749 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0912865246706 -2.091E+00 1.024E-03 3.819E-01 0.000E+00 0.000E+00 ETOT 2 -2.0915546297426 -2.681E-04 3.236E-10 1.004E-02 0.000E+00 0.000E+00 ETOT 3 -2.0915603436527 -5.714E-06 1.037E-07 1.166E-03 0.000E+00 0.000E+00 ETOT 4 -2.0915604613793 -1.177E-07 7.427E-10 2.952E-05 0.000E+00 0.000E+00 ETOT 5 -2.0915604682955 -6.916E-09 1.446E-10 7.042E-06 0.000E+00 0.000E+00 At SCF step 5, etot is converged : for the second time, diff in etot= 6.916E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.67583474E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.67583474E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.67583474E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09156046829546E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0915793451495 -2.092E+00 2.161E-12 1.612E-05 0.000E+00 0.000E+00 ETOT 2 -2.0915793524929 -7.343E-09 1.993E-15 1.001E-06 0.000E+00 0.000E+00 ETOT 3 -2.0915793529924 -4.995E-10 7.999E-12 2.194E-08 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.995E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.51454425E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.51454425E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.51454425E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5893390968E+00 7.5893390968E+00 7.5893390968E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0928281720E+02 Bohr^3 lengths= 5.3664731401E+00 5.3664731401E+00 5.3664731401E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09157935299239E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0916027134012 -2.092E+00 2.319E-11 1.368E-04 0.000E+00 0.000E+00 ETOT 2 -2.0916027748790 -6.148E-08 1.711E-14 8.449E-06 0.000E+00 0.000E+00 ETOT 3 -2.0916027790339 -4.155E-09 6.516E-11 1.840E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.155E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.75904531E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.75904531E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.75904531E-07 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5584161305E+00 7.5584161305E+00 7.5584161305E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0795242534E+02 Bohr^3 lengths= 5.3446073009E+00 5.3446073009E+00 5.3446073009E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09160277903388E+00 Ha. At Broyd/MD step 2, gradients are converged : max grad (force/stress) = 3.7590E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.5341E-11; max= 6.5163E-11 -0.2500 0.5000 0.0000 1 6.51630E-11 kpt; spin; max resid(k); each band: 5.60E-11 3.89E-11 6.52E-11 -0.2500 0.0000 0.0000 1 2.32461E-11 kpt; spin; max resid(k); each band: 1.42E-11 2.32E-11 1.46E-11 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.558416130500 7.558416130500 7.558416130500 bohr = 3.999741566004 3.999741566004 3.999741566004 angstroms Fermi (or HOMO) energy (hartree) = 0.25727 Average Vxc (hartree)= -0.34748 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 3, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.09430 0.25445 0.41917 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 kpt# 2, nband= 3, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.07035 0.41102 0.68886 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 ,Min el dens= 2.7387E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.8408E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.3241E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.3241E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.71032671771447E-01 Hartree energy = 3.85080247681276E-03 XC energy = -8.08481258579470E-01 Ewald energy = -2.72965644882351E+00 PspCore energy = 3.78793912742667E-02 Loc. psp. energy= 8.27558267878472E-02 NL psp energy= 4.52610344700245E-01 >>>>> Internal E= -2.09000867039237E+00 -kT*entropy = -1.59410864151613E-03 >>>>>>>>> Etotal= -2.09160277903388E+00 Other information on the energy : Total energy(eV)= -5.69154074415595E+01 ; Band energy (Ha)= 3.6072914388E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.75904531E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.75904531E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.75904531E-07 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.1059E-02 GPa] - sigma(1 1)= -1.10594917E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.10594917E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.10594917E-02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 12 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 11. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 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= 8.458196 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t43o_DS11_WFK P newkpt: treating 3 bands with npw= 90 for ikpt= 1 P newkpt: treating 3 bands with npw= 89 for ikpt= 2 setup2: Arith. and geom. avg. npw (full set) are 89.750 89.749 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0931544701387 -2.093E+00 2.838E-11 1.907E-04 0.000E+00 0.000E+00 ETOT 2 -2.0931545707407 -1.006E-07 1.392E-14 1.221E-05 0.000E+00 0.000E+00 ETOT 3 -2.0931545778209 -7.080E-09 2.133E-10 1.864E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 7.080E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.66572380E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.66572380E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.66572380E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09315457782086E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0931734187613 -2.093E+00 2.176E-12 1.607E-05 0.000E+00 0.000E+00 ETOT 2 -2.0931734261280 -7.367E-09 1.955E-15 9.988E-07 0.000E+00 0.000E+00 ETOT 3 -2.0931734266290 -5.010E-10 8.005E-12 2.160E-08 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 5.010E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.51706965E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.51706965E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.51706965E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5893621497E+00 7.5893621497E+00 7.5893621497E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0928381306E+02 Bohr^3 lengths= 5.3664894410E+00 5.3664894410E+00 5.3664894410E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09317342662897E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0931967288923 -2.093E+00 1.808E-11 1.168E-04 0.000E+00 0.000E+00 ETOT 2 -2.0931967815014 -5.261E-08 1.458E-14 7.222E-06 0.000E+00 0.000E+00 ETOT 3 -2.0931967850583 -3.557E-09 5.586E-11 1.569E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 3.557E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.43293745E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.43293745E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.43293745E-06 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5607899646E+00 7.5607899646E+00 7.5607899646E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0805416953E+02 Bohr^3 lengths= 5.3462858551E+00 5.3462858551E+00 5.3462858551E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09319678505832E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0931968902983 -2.093E+00 9.348E-14 6.058E-07 0.000E+00 0.000E+00 ETOT 2 -2.0931968905734 -2.751E-10 7.795E-17 3.736E-08 0.000E+00 0.000E+00 ETOT 3 -2.0931968905919 -1.850E-11 2.941E-13 7.806E-10 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 1.850E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.83551033E-09 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.83551033E-09 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.83551033E-09 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5587576520E+00 7.5587576520E+00 7.5587576520E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0796705926E+02 Bohr^3 lengths= 5.3448487931E+00 5.3448487931E+00 5.3448487931E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -2.09319689059192E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 8.8355E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.5752E-13; max= 2.9412E-13 -0.2500 0.5000 0.0000 1 2.94122E-13 kpt; spin; max resid(k); each band: 2.54E-13 1.68E-13 2.94E-13 -0.2500 0.0000 0.0000 1 1.02451E-13 kpt; spin; max resid(k); each band: 6.11E-14 1.02E-13 6.51E-14 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.558757652037 7.558757652037 7.558757652037 bohr = 3.999922291418 3.999922291418 3.999922291418 angstroms Fermi (or HOMO) energy (hartree) = 0.26004 Average Vxc (hartree)= -0.34747 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 3, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.09427 0.25440 0.41911 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 kpt# 2, nband= 3, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.07037 0.41096 0.68877 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 ,Min el dens= 2.7390E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.8412E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.3237E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.3237E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.70958191198321E-01 Hartree energy = 3.85033504747463E-03 XC energy = -8.08448080544734E-01 Ewald energy = -2.72953311685431E+00 PspCore energy = 3.78742570799877E-02 Loc. psp. energy= 8.26956475008750E-02 NL psp energy= 4.52594093263494E-01 >>>>> Internal E= -2.09000867330889E+00 -kT*entropy = -3.18821728303179E-03 >>>>>>>>> Etotal= -2.09319689059192E+00 Other information on the energy : Total energy(eV)= -5.69587854241012E+01 ; Band energy (Ha)= 3.6061751159E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.83551033E-09 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.83551033E-09 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.83551033E-09 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.5995E-04 GPa] - sigma(1 1)= 2.59949655E-04 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.59949655E-04 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.59949655E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 13 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 12. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 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= 8.458196 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t43o_DS12_WFK P newkpt: treating 3 bands with npw= 90 for ikpt= 1 P newkpt: treating 3 bands with npw= 89 for ikpt= 2 setup2: Arith. and geom. avg. npw (full set) are 89.750 89.749 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0947485807831 -2.095E+00 2.793E-11 1.872E-04 0.000E+00 0.000E+00 ETOT 2 -2.0947486795395 -9.876E-08 1.366E-14 1.198E-05 0.000E+00 0.000E+00 ETOT 3 -2.0947486864891 -6.950E-09 2.093E-10 1.828E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 6.950E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.66574437E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.66574437E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.66574437E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09474868648911E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0947675274973 -2.095E+00 2.176E-12 1.607E-05 0.000E+00 0.000E+00 ETOT 2 -2.0947675348640 -7.367E-09 1.955E-15 9.988E-07 0.000E+00 0.000E+00 ETOT 3 -2.0947675353649 -5.009E-10 8.005E-12 2.160E-08 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 5.009E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.51706444E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.51706444E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.51706444E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5893621028E+00 7.5893621028E+00 7.5893621028E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0928381103E+02 Bohr^3 lengths= 5.3664894078E+00 5.3664894078E+00 5.3664894078E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09476753536492E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0947908379902 -2.095E+00 1.809E-11 1.169E-04 0.000E+00 0.000E+00 ETOT 2 -2.0947908906153 -5.263E-08 1.458E-14 7.224E-06 0.000E+00 0.000E+00 ETOT 3 -2.0947908941732 -3.558E-09 5.588E-11 1.570E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 3.558E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.42771725E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.42771725E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.42771725E-06 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5607855443E+00 7.5607855443E+00 7.5607855443E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0805398001E+02 Bohr^3 lengths= 5.3462827294E+00 5.3462827294E+00 5.3462827294E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09479089417322E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0947909989573 -2.095E+00 9.309E-14 6.031E-07 0.000E+00 0.000E+00 ETOT 2 -2.0947909992313 -2.739E-10 7.762E-17 3.720E-08 0.000E+00 0.000E+00 ETOT 3 -2.0947909992496 -1.837E-11 2.928E-13 7.772E-10 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 1.837E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.80844575E-09 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.80844575E-09 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.80844575E-09 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5587576317E+00 7.5587576317E+00 7.5587576317E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0796705838E+02 Bohr^3 lengths= 5.3448487787E+00 5.3448487787E+00 5.3448487787E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -2.09479099924964E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 8.8084E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.5683E-13; max= 2.9285E-13 -0.2500 0.5000 0.0000 1 2.92848E-13 kpt; spin; max resid(k); each band: 2.53E-13 1.67E-13 2.93E-13 -0.2500 0.0000 0.0000 1 1.01998E-13 kpt; spin; max resid(k); each band: 6.09E-14 1.02E-13 6.48E-14 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.558757631690 7.558757631690 7.558757631690 bohr = 3.999922280651 3.999922280651 3.999922280651 angstroms Fermi (or HOMO) energy (hartree) = 0.26286 Average Vxc (hartree)= -0.34747 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 3, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.09427 0.25440 0.41911 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 kpt# 2, nband= 3, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.07037 0.41096 0.68877 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 ,Min el dens= 2.7390E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.8412E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.3237E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.3237E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.70958196046386E-01 Hartree energy = 3.85033513045076E-03 XC energy = -8.08448082562833E-01 Ewald energy = -2.72953312420179E+00 PspCore energy = 3.78742573858425E-02 Loc. psp. energy= 8.26956504899823E-02 NL psp energy= 4.52594094393132E-01 >>>>> Internal E= -2.09000867331883E+00 -kT*entropy = -4.78232593080353E-03 >>>>>>>>> Etotal= -2.09479099924964E+00 Other information on the energy : Total energy(eV)= -5.70021633277211E+01 ; Band energy (Ha)= 3.6061751756E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.80844575E-09 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.80844575E-09 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.80844575E-09 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.5915E-04 GPa] - sigma(1 1)= 2.59153387E-04 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.59153387E-04 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.59153387E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 14 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 13. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 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= 8.458196 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t43o_DS13_WFK P newkpt: treating 3 bands with npw= 90 for ikpt= 1 P newkpt: treating 3 bands with npw= 89 for ikpt= 2 setup2: Arith. and geom. avg. npw (full set) are 89.750 89.749 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0963427024803 -2.096E+00 2.793E-11 1.872E-04 0.000E+00 0.000E+00 ETOT 2 -2.0963428012370 -9.876E-08 1.366E-14 1.198E-05 0.000E+00 0.000E+00 ETOT 3 -2.0963428081866 -6.950E-09 2.093E-10 1.828E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 6.950E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.66553338E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.66553338E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.66553338E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09634280818657E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0963616475291 -2.096E+00 2.176E-12 1.607E-05 0.000E+00 0.000E+00 ETOT 2 -2.0963616548951 -7.366E-09 1.954E-15 9.987E-07 0.000E+00 0.000E+00 ETOT 3 -2.0963616553961 -5.009E-10 8.005E-12 2.160E-08 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 5.009E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.51692028E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.51692028E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.51692028E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5893625839E+00 7.5893625839E+00 7.5893625839E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0928383181E+02 Bohr^3 lengths= 5.3664897480E+00 5.3664897480E+00 5.3664897480E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09636165539606E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0963849564225 -2.096E+00 1.809E-11 1.169E-04 0.000E+00 0.000E+00 ETOT 2 -2.0963850090450 -5.262E-08 1.458E-14 7.224E-06 0.000E+00 0.000E+00 ETOT 3 -2.0963850126028 -3.558E-09 5.588E-11 1.570E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 3.558E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.42748560E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.42748560E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.42748560E-06 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5607867371E+00 7.5607867371E+00 7.5607867371E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0805403115E+02 Bohr^3 lengths= 5.3462835729E+00 5.3462835729E+00 5.3462835729E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09638501260284E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0963851173684 -2.096E+00 9.308E-14 6.031E-07 0.000E+00 0.000E+00 ETOT 2 -2.0963851176423 -2.739E-10 7.762E-17 3.720E-08 0.000E+00 0.000E+00 ETOT 3 -2.0963851176607 -1.840E-11 2.928E-13 7.772E-10 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 1.840E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.60732862E-09 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.60732862E-09 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.60732862E-09 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5587588279E+00 7.5587588279E+00 7.5587588279E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0796710964E+02 Bohr^3 lengths= 5.3448496245E+00 5.3448496245E+00 5.3448496245E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -2.09638511766074E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 8.6073E-07 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.5683E-13; max= 2.9285E-13 -0.2500 0.5000 0.0000 1 2.92847E-13 kpt; spin; max resid(k); each band: 2.53E-13 1.67E-13 2.93E-13 -0.2500 0.0000 0.0000 1 1.01998E-13 kpt; spin; max resid(k); each band: 6.09E-14 1.02E-13 6.48E-14 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.558758827872 7.558758827872 7.558758827872 bohr = 3.999922913643 3.999922913643 3.999922913643 angstroms Fermi (or HOMO) energy (hartree) = 0.26568 Average Vxc (hartree)= -0.34747 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 3, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.09427 0.25440 0.41911 occupation numbers for kpt# 1 2.00000 1.33333 0.00000 kpt# 2, nband= 3, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.07037 0.41096 0.68877 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 ,Min el dens= 2.7390E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.8412E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.3237E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.3237E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.70958230992952E-01 Hartree energy = 3.85033131926655E-03 XC energy = -8.08447964660662E-01 Ewald energy = -2.72953269225040E+00 PspCore energy = 3.78742394049262E-02 Loc. psp. energy= 8.26954148326449E-02 NL psp energy= 4.52594038554419E-01 >>>>> Internal E= -2.09000840180686E+00 -kT*entropy = -6.37671585388418E-03 >>>>>>>>> Etotal= -2.09638511766074E+00 Other information on the energy : Total energy(eV)= -5.70455414967441E+01 ; Band energy (Ha)= 3.6061740813E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.60732862E-09 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.60732862E-09 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.60732862E-09 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.5324E-04 GPa] - sigma(1 1)= 2.53236318E-04 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.53236318E-04 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.53236318E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 21 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 14. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 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= 8.458196 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t43o_DS14_WFK - newkpt: read input wf with ikpt,npw= 1 85, make ikpt,npw= 1 85 - newkpt: read input wf with ikpt,npw= 2 87, make ikpt,npw= 2 87 - newkpt: read input wf with ikpt,npw= 3 87, make ikpt,npw= 3 87 - newkpt: read input wf with ikpt,npw= 4 88, make ikpt,npw= 4 88 - newkpt: read input wf with ikpt,npw= 5 89, make ikpt,npw= 5 89 - newkpt: read input wf with ikpt,npw= 6 90, make ikpt,npw= 6 90 - newkpt: read input wf with ikpt,npw= 7 92, make ikpt,npw= 7 92 - newkpt: read input wf with ikpt,npw= 8 92, make ikpt,npw= 8 92 - newkpt: read input wf with ikpt,npw= 9 89, make ikpt,npw= 9 89 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 setup2: Arith. and geom. avg. npw (full set) are 89.000 88.972 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0967583065080 -2.097E+00 2.943E-02 3.172E-04 0.000E+00 0.000E+00 ETOT 2 -2.0967585867872 -2.803E-07 8.299E-07 1.836E-05 0.000E+00 0.000E+00 ETOT 3 -2.0967585992710 -1.248E-08 2.645E-09 5.393E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 1.248E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.00094390E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.00094390E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.00094390E-04 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09675859927103E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0968466376663 -2.097E+00 4.886E-08 7.906E-05 0.000E+00 0.000E+00 ETOT 2 -2.0968466734602 -3.579E-08 1.192E-13 4.820E-06 0.000E+00 0.000E+00 ETOT 3 -2.0968466758494 -2.389E-09 4.927E-11 1.404E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.389E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.84743011E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.84743011E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.84743011E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5771784791E+00 7.5771784791E+00 7.5771784791E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0875833743E+02 Bohr^3 lengths= 5.3578742849E+00 5.3578742849E+00 5.3578742849E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09684667584945E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0969705992999 -2.097E+00 3.082E-09 6.959E-04 0.000E+00 0.000E+00 ETOT 2 -2.0969709024985 -3.032E-07 5.822E-13 4.186E-05 0.000E+00 0.000E+00 ETOT 3 -2.0969709223253 -1.983E-08 3.971E-10 1.225E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 1.983E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.06882239E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.06882239E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.06882239E-06 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5095875871E+00 7.5095875871E+00 7.5095875871E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0587374361E+02 Bohr^3 lengths= 5.3100803067E+00 5.3100803067E+00 5.3100803067E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09697092232529E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0969713543907 -2.097E+00 2.618E-11 2.802E-06 0.000E+00 0.000E+00 ETOT 2 -2.0969713556340 -1.243E-09 2.351E-15 1.682E-07 0.000E+00 0.000E+00 ETOT 3 -2.0969713557142 -8.021E-11 1.611E-12 4.501E-09 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 8.021E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.86432823E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.86432823E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.86432823E-08 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5054571180E+00 7.5054571180E+00 7.5054571180E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0569913972E+02 Bohr^3 lengths= 5.3071596240E+00 5.3071596240E+00 5.3071596240E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -2.09697135571420E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 2.8643E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 7.3749E-13; max= 1.6112E-12 -0.1250 -0.2500 0.0000 1 2.64099E-13 kpt; spin; max resid(k); each band: 1.22E-13 2.34E-13 2.64E-13 -0.1250 0.5000 0.0000 1 1.31400E-12 kpt; spin; max resid(k); each band: 9.81E-13 4.78E-13 1.31E-12 -0.2500 -0.3750 0.0000 1 1.30833E-12 kpt; spin; max resid(k); each band: 1.03E-12 2.36E-13 1.31E-12 -0.1250 -0.3750 0.1250 1 1.61119E-12 kpt; spin; max resid(k); each band: 3.41E-13 1.11E-12 1.61E-12 -0.1250 0.2500 0.0000 1 1.14562E-12 kpt; spin; max resid(k); each band: 3.97E-13 1.11E-12 1.15E-12 -0.2500 0.3750 0.0000 1 1.35505E-12 kpt; spin; max resid(k); each band: 3.92E-13 1.31E-12 1.36E-12 -0.3750 0.5000 0.0000 1 1.28535E-12 kpt; spin; max resid(k); each band: 1.15E-12 1.29E-12 5.52E-13 -0.2500 0.5000 0.1250 1 1.30427E-12 kpt; spin; max resid(k); each band: 1.00E-12 2.42E-13 1.30E-12 -0.1250 0.0000 0.0000 1 1.25448E-13 kpt; spin; max resid(k); each band: 1.03E-13 1.25E-13 8.42E-14 -0.3750 0.0000 0.0000 1 1.04855E-12 kpt; spin; max resid(k); each band: 2.23E-13 2.66E-13 1.05E-12 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.505457117955 7.505457117955 7.505457117955 bohr = 3.971716863458 3.971716863458 3.971716863458 angstroms Fermi (or HOMO) energy (hartree) = 0.29640 Average Vxc (hartree)= -0.34962 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 3, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.07236 0.49073 0.62454 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 kpt# 2, nband= 3, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) 0.09475 0.17745 0.57751 occupation numbers for kpt# 2 2.00000 2.00000 0.00000 kpt# 3, nband= 3, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) 0.01193 0.41198 0.50175 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 kpt# 4, nband= 3, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) 0.05360 0.29556 0.46394 occupation numbers for kpt# 4 2.00000 0.98560 0.00000 kpt# 5, nband= 3, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.03000 0.37495 0.54077 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 kpt# 6, nband= 3, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) 0.13557 0.21592 0.38704 occupation numbers for kpt# 6 2.00000 2.00000 0.00000 kpt# 7, nband= 3, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) 0.13426 0.30500 0.37433 occupation numbers for kpt# 7 2.00000 0.02880 0.00000 kpt# 8, nband= 3, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) 0.17448 0.25526 0.34615 occupation numbers for kpt# 8 2.00000 2.00000 0.00000 kpt# 9, nband= 3, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.11507 0.60478 0.73177 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 kpt# 10, nband= 3, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) 0.01197 0.25795 0.69886 occupation numbers for kpt# 10 2.00000 2.00000 0.00000 ,Min el dens= 2.6218E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.6992E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.4219E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.4219E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.76937634302139E-01 Hartree energy = 4.34984210799706E-03 XC energy = -8.13993628689750E-01 Ewald energy = -2.74891708916120E+00 PspCore energy = 3.86869010418630E-02 Loc. psp. energy= 9.58742973580602E-02 NL psp energy= 4.50638285403409E-01 >>>>> Internal E= -2.09642375763748E+00 -kT*entropy = -5.47598076715420E-04 >>>>>>>>> Etotal= -2.09697135571420E+00 Other information on the energy : Total energy(eV)= -5.70614938458253E+01 ; Band energy (Ha)= 3.7153946242E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.86432823E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.86432823E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.86432823E-08 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 8.4271E-04 GPa] - sigma(1 1)= -8.42714349E-04 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -8.42714349E-04 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -8.42714349E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 22 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 21. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 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= 8.458196 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t43o_DS21_WFK P newkpt: treating 3 bands with npw= 85 for ikpt= 1 P newkpt: treating 3 bands with npw= 87 for ikpt= 2 P newkpt: treating 3 bands with npw= 87 for ikpt= 3 P newkpt: treating 3 bands with npw= 88 for ikpt= 4 P newkpt: treating 3 bands with npw= 89 for ikpt= 5 P newkpt: treating 3 bands with npw= 90 for ikpt= 6 P newkpt: treating 3 bands with npw= 92 for ikpt= 7 P newkpt: treating 3 bands with npw= 92 for ikpt= 8 P newkpt: treating 3 bands with npw= 89 for ikpt= 9 P newkpt: treating 3 bands with npw= 89 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 89.000 88.972 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0973406905229 -2.097E+00 5.301E-09 9.607E-04 0.000E+00 0.000E+00 ETOT 2 -2.0973411774297 -4.869E-07 4.040E-12 6.109E-05 0.000E+00 0.000E+00 ETOT 3 -2.0973412123680 -3.494E-08 1.190E-09 1.780E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 3.494E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.96455590E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.96455590E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.96455590E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09734121236802E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0974284921501 -2.097E+00 4.759E-08 7.903E-05 0.000E+00 0.000E+00 ETOT 2 -2.0974285276810 -3.553E-08 1.207E-13 4.839E-06 0.000E+00 0.000E+00 ETOT 3 -2.0974285300759 -2.395E-09 4.940E-11 1.404E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.395E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.81556585E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.81556585E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.81556585E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5772808125E+00 7.5772808125E+00 7.5772808125E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0876274399E+02 Bohr^3 lengths= 5.3579466455E+00 5.3579466455E+00 5.3579466455E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09742853007593E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0975515901113 -2.098E+00 2.991E-09 6.822E-04 0.000E+00 0.000E+00 ETOT 2 -2.0975518859293 -2.958E-07 5.921E-13 4.125E-05 0.000E+00 0.000E+00 ETOT 3 -2.0975519054653 -1.954E-08 3.914E-10 1.181E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 1.954E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.03935568E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.03935568E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.03935568E-06 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5105755466E+00 7.5105755466E+00 7.5105755466E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0591553528E+02 Bohr^3 lengths= 5.3107788996E+00 5.3107788996E+00 5.3107788996E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09755190546526E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0975525266553 -2.098E+00 3.717E-11 4.069E-06 0.000E+00 0.000E+00 ETOT 2 -2.0975525284464 -1.791E-09 3.575E-15 2.458E-07 0.000E+00 0.000E+00 ETOT 3 -2.0975525285634 -1.170E-10 2.347E-12 6.421E-09 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 1.170E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.57218250E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.57218250E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.57218250E-08 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5056242059E+00 7.5056242059E+00 7.5056242059E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0570619916E+02 Bohr^3 lengths= 5.3072777730E+00 5.3072777730E+00 5.3072777730E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -2.09755252856335E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 1.5722E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.0709E-12; max= 2.3469E-12 -0.1250 -0.2500 0.0000 1 3.88667E-13 kpt; spin; max resid(k); each band: 2.00E-13 3.56E-13 3.89E-13 -0.1250 0.5000 0.0000 1 1.88804E-12 kpt; spin; max resid(k); each band: 1.39E-12 7.79E-13 1.89E-12 -0.2500 -0.3750 0.0000 1 1.84321E-12 kpt; spin; max resid(k); each band: 1.42E-12 3.87E-13 1.84E-12 -0.1250 -0.3750 0.1250 1 2.34692E-12 kpt; spin; max resid(k); each band: 5.77E-13 1.56E-12 2.35E-12 -0.1250 0.2500 0.0000 1 1.64936E-12 kpt; spin; max resid(k); each band: 6.56E-13 1.58E-12 1.65E-12 -0.2500 0.3750 0.0000 1 1.94062E-12 kpt; spin; max resid(k); each band: 6.58E-13 1.85E-12 1.94E-12 -0.3750 0.5000 0.0000 1 1.81069E-12 kpt; spin; max resid(k); each band: 1.58E-12 1.81E-12 8.56E-13 -0.2500 0.5000 0.1250 1 1.84522E-12 kpt; spin; max resid(k); each band: 1.37E-12 4.14E-13 1.85E-12 -0.1250 0.0000 0.0000 1 1.98393E-13 kpt; spin; max resid(k); each band: 1.67E-13 1.98E-13 1.29E-13 -0.3750 0.0000 0.0000 1 1.49279E-12 kpt; spin; max resid(k); each band: 3.66E-13 4.26E-13 1.49E-12 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.505624205864 7.505624205864 7.505624205864 bohr = 3.971805282572 3.971805282572 3.971805282572 angstroms Fermi (or HOMO) energy (hartree) = 0.29556 Average Vxc (hartree)= -0.34963 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 3, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.07238 0.49067 0.62448 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 kpt# 2, nband= 3, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) 0.09472 0.17742 0.57746 occupation numbers for kpt# 2 2.00000 2.00000 0.00000 kpt# 3, nband= 3, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) 0.01191 0.41193 0.50170 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 kpt# 4, nband= 3, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) 0.05357 0.29552 0.46389 occupation numbers for kpt# 4 2.00000 0.84459 0.00000 kpt# 5, nband= 3, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.03003 0.37490 0.54072 occupation numbers for kpt# 5 2.00000 0.00000 0.00000 kpt# 6, nband= 3, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) 0.13554 0.21588 0.38700 occupation numbers for kpt# 6 2.00000 2.00000 0.00000 kpt# 7, nband= 3, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) 0.13422 0.30496 0.37428 occupation numbers for kpt# 7 2.00000 0.22261 0.00000 kpt# 8, nband= 3, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) 0.17445 0.25522 0.34611 occupation numbers for kpt# 8 2.00000 2.03452 0.00110 kpt# 9, nband= 3, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.11509 0.60473 0.73170 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 kpt# 10, nband= 3, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) 0.01195 0.25791 0.69880 occupation numbers for kpt# 10 2.00000 2.05090 0.00000 ,Min el dens= 2.6310E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.7074E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.4154E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.4154E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.76510821395538E-01 Hartree energy = 4.28335987528267E-03 XC energy = -8.13922052033081E-01 Ewald energy = -2.74885589361003E+00 PspCore energy = 3.86843173915172E-02 Loc. psp. energy= 9.59111749607350E-02 NL psp energy= 4.50825739385929E-01 >>>>> Internal E= -2.09656253263411E+00 -kT*entropy = -9.89995929243193E-04 >>>>>>>>> Etotal= -2.09755252856335E+00 Other information on the energy : Total energy(eV)= -5.70773083636846E+01 ; Band energy (Ha)= 3.7129827427E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.57218250E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.57218250E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.57218250E-08 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.6255E-04 GPa] - sigma(1 1)= -4.62552000E-04 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.62552000E-04 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.62552000E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 23 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 22. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 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= 8.458196 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t43o_DS22_WFK P newkpt: treating 3 bands with npw= 85 for ikpt= 1 P newkpt: treating 3 bands with npw= 87 for ikpt= 2 P newkpt: treating 3 bands with npw= 87 for ikpt= 3 P newkpt: treating 3 bands with npw= 88 for ikpt= 4 P newkpt: treating 3 bands with npw= 89 for ikpt= 5 P newkpt: treating 3 bands with npw= 90 for ikpt= 6 P newkpt: treating 3 bands with npw= 92 for ikpt= 7 P newkpt: treating 3 bands with npw= 92 for ikpt= 8 P newkpt: treating 3 bands with npw= 89 for ikpt= 9 P newkpt: treating 3 bands with npw= 89 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 89.000 88.972 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0975935037564 -2.098E+00 5.255E-09 9.656E-04 0.000E+00 0.000E+00 ETOT 2 -2.0975939945955 -4.908E-07 4.075E-12 6.136E-05 0.000E+00 0.000E+00 ETOT 3 -2.0975940297851 -3.519E-08 1.197E-09 1.771E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 3.519E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.03723263E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.03723263E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.03723263E-04 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09759402978511E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0976886535744 -2.098E+00 6.004E-08 8.605E-05 0.000E+00 0.000E+00 ETOT 2 -2.0976886921033 -3.853E-08 1.382E-13 5.277E-06 0.000E+00 0.000E+00 ETOT 3 -2.0976886947112 -2.608E-09 5.396E-11 1.502E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.608E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.14829599E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.14829599E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.14829599E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5763510961E+00 7.5763510961E+00 7.5763510961E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0872271402E+02 Bohr^3 lengths= 5.3572892367E+00 5.3572892367E+00 5.3572892367E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09768869471121E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0978223642678 -2.098E+00 3.334E-09 7.446E-04 0.000E+00 0.000E+00 ETOT 2 -2.0978226849440 -3.207E-07 6.511E-13 4.507E-05 0.000E+00 0.000E+00 ETOT 3 -2.0978227062226 -2.128E-08 4.268E-10 1.265E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.128E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.24389001E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.24389001E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.24389001E-06 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5068680416E+00 7.5068680416E+00 7.5068680416E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0575876092E+02 Bohr^3 lengths= 5.3081572977E+00 5.3081572977E+00 5.3081572977E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09782270622259E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0978233714352 -2.098E+00 6.130E-11 4.336E-06 0.000E+00 0.000E+00 ETOT 2 -2.0978233733296 -1.894E-09 3.844E-15 2.623E-07 0.000E+00 0.000E+00 ETOT 3 -2.0978233734540 -1.244E-10 2.499E-12 6.682E-09 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 1.244E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.35030378E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.35030378E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.35030378E-08 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5017851460E+00 7.5017851460E+00 7.5017851460E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0554407877E+02 Bohr^3 lengths= 5.3045631477E+00 5.3045631477E+00 5.3045631477E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -2.09782337345398E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 4.3503E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.1383E-12; max= 2.4988E-12 -0.1250 -0.2500 0.0000 1 4.17583E-13 kpt; spin; max resid(k); each band: 2.23E-13 3.86E-13 4.18E-13 -0.1250 0.5000 0.0000 1 1.99587E-12 kpt; spin; max resid(k); each band: 1.45E-12 8.68E-13 2.00E-12 -0.2500 -0.3750 0.0000 1 1.93067E-12 kpt; spin; max resid(k); each band: 1.47E-12 4.31E-13 1.93E-12 -0.1250 -0.3750 0.1250 1 2.49878E-12 kpt; spin; max resid(k); each band: 6.51E-13 1.64E-12 2.50E-12 -0.1250 0.2500 0.0000 1 1.74818E-12 kpt; spin; max resid(k); each band: 7.36E-13 1.66E-12 1.75E-12 -0.2500 0.3750 0.0000 1 2.05053E-12 kpt; spin; max resid(k); each band: 7.41E-13 1.94E-12 2.05E-12 -0.3750 0.5000 0.0000 1 1.89642E-12 kpt; spin; max resid(k); each band: 1.64E-12 1.90E-12 9.37E-13 -0.2500 0.5000 0.1250 1 1.93529E-12 kpt; spin; max resid(k); each band: 1.42E-12 4.68E-13 1.94E-12 -0.1250 0.0000 0.0000 1 2.18416E-13 kpt; spin; max resid(k); each band: 1.85E-13 2.18E-13 1.39E-13 -0.3750 0.0000 0.0000 1 1.58244E-12 kpt; spin; max resid(k); each band: 4.10E-13 4.73E-13 1.58E-12 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.501785145964 7.501785145964 7.501785145964 bohr = 3.969773739562 3.969773739562 3.969773739562 angstroms Fermi (or HOMO) energy (hartree) = 0.29328 Average Vxc (hartree)= -0.34980 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 3, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.07216 0.49141 0.62540 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 kpt# 2, nband= 3, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) 0.09509 0.17789 0.57831 occupation numbers for kpt# 2 2.00000 2.00000 0.00000 kpt# 3, nband= 3, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) 0.01221 0.41259 0.50247 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 kpt# 4, nband= 3, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) 0.05392 0.29608 0.46464 occupation numbers for kpt# 4 2.00000 0.68795 0.00000 kpt# 5, nband= 3, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.02976 0.37553 0.54156 occupation numbers for kpt# 5 2.00000 0.00048 0.00000 kpt# 6, nband= 3, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) 0.13596 0.21638 0.38769 occupation numbers for kpt# 6 2.00000 2.00444 0.00007 kpt# 7, nband= 3, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) 0.13464 0.30555 0.37493 occupation numbers for kpt# 7 2.00000 0.27859 0.00052 kpt# 8, nband= 3, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) 0.17489 0.25574 0.34675 occupation numbers for kpt# 8 2.00000 2.14148 0.00526 kpt# 9, nband= 3, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.11491 0.60556 0.73268 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 kpt# 10, nband= 3, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) 0.01225 0.25845 0.69978 occupation numbers for kpt# 10 2.00000 2.13957 0.00000 ,Min el dens= 2.6308E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.7054E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.4180E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.4180E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.76336201408986E-01 Hartree energy = 4.27031829617617E-03 XC energy = -8.14284528864981E-01 Ewald energy = -2.75026262843747E+00 PspCore energy = 3.87437382185126E-02 Loc. psp. energy= 9.66881001432420E-02 NL psp energy= 4.51097188127037E-01 >>>>> Internal E= -2.09741161110850E+00 -kT*entropy = -4.11762345484170E-04 >>>>>>>>> Etotal= -2.09782337345398E+00 Other information on the energy : Total energy(eV)= -5.70846784281433E+01 ; Band energy (Ha)= 3.7167024575E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.35030378E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.35030378E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.35030378E-08 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.2799E-03 GPa] - sigma(1 1)= 1.27990339E-03 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.27990339E-03 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.27990339E-03 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 24 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 23. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 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= 8.458196 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t43o_DS23_WFK P newkpt: treating 3 bands with npw= 85 for ikpt= 1 P newkpt: treating 3 bands with npw= 87 for ikpt= 2 P newkpt: treating 3 bands with npw= 87 for ikpt= 3 P newkpt: treating 3 bands with npw= 88 for ikpt= 4 P newkpt: treating 3 bands with npw= 89 for ikpt= 5 P newkpt: treating 3 bands with npw= 90 for ikpt= 6 P newkpt: treating 3 bands with npw= 92 for ikpt= 7 P newkpt: treating 3 bands with npw= 92 for ikpt= 8 P newkpt: treating 3 bands with npw= 89 for ikpt= 9 P newkpt: treating 3 bands with npw= 89 for ikpt= 10 setup2: Arith. and geom. avg. npw (full set) are 89.000 88.972 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0977809592270 -2.098E+00 5.571E-09 1.052E-03 0.000E+00 0.000E+00 ETOT 2 -2.0977814952495 -5.360E-07 4.447E-12 6.678E-05 0.000E+00 0.000E+00 ETOT 3 -2.0977815336325 -3.838E-08 1.304E-09 1.909E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 3.838E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.00408493E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.00408493E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.00408493E-04 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09778153363246E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0978702615976 -2.098E+00 4.970E-08 8.089E-05 0.000E+00 0.000E+00 ETOT 2 -2.0978702977281 -3.613E-08 1.253E-13 4.967E-06 0.000E+00 0.000E+00 ETOT 3 -2.0978703001834 -2.455E-09 5.086E-11 1.404E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.455E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.89728473E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.89728473E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.89728473E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5771068636E+00 7.5771068636E+00 7.5771068636E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0875525368E+02 Bohr^3 lengths= 5.3578236450E+00 5.3578236450E+00 5.3578236450E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09787030018339E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0979969869681 -2.098E+00 3.116E-09 7.094E-04 0.000E+00 0.000E+00 ETOT 2 -2.0979972922014 -3.052E-07 6.292E-13 4.301E-05 0.000E+00 0.000E+00 ETOT 3 -2.0979973125452 -2.034E-08 4.089E-10 1.194E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.034E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.37363650E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.37363650E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.37363650E-06 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5093631974E+00 7.5093631974E+00 7.5093631974E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0586425323E+02 Bohr^3 lengths= 5.3099216392E+00 5.3099216392E+00 5.3099216392E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09799731254521E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0979980132398 -2.098E+00 4.942E-11 4.647E-06 0.000E+00 0.000E+00 ETOT 2 -2.0979980152671 -2.027E-09 4.193E-15 2.817E-07 0.000E+00 0.000E+00 ETOT 3 -2.0979980154007 -1.337E-10 2.692E-12 7.082E-09 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 1.337E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.68180969E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.68180969E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.68180969E-08 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5041035315E+00 7.5041035315E+00 7.5041035315E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0564196247E+02 Bohr^3 lengths= 5.3062024938E+00 5.3062024938E+00 5.3062024938E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -2.09799801540073E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 1.6818E-06 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.2257E-12; max= 2.6917E-12 -0.1250 -0.2500 0.0000 1 4.50334E-13 kpt; spin; max resid(k); each band: 2.50E-13 4.22E-13 4.50E-13 -0.1250 0.5000 0.0000 1 2.14115E-12 kpt; spin; max resid(k); each band: 1.55E-12 9.70E-13 2.14E-12 -0.2500 -0.3750 0.0000 1 2.05780E-12 kpt; spin; max resid(k); each band: 1.56E-12 4.84E-13 2.06E-12 -0.1250 -0.3750 0.1250 1 2.69171E-12 kpt; spin; max resid(k); each band: 7.37E-13 1.74E-12 2.69E-12 -0.1250 0.2500 0.0000 1 1.87431E-12 kpt; spin; max resid(k); each band: 8.25E-13 1.77E-12 1.87E-12 -0.2500 0.3750 0.0000 1 2.19628E-12 kpt; spin; max resid(k); each band: 8.36E-13 2.07E-12 2.20E-12 -0.3750 0.5000 0.0000 1 2.02055E-12 kpt; spin; max resid(k); each band: 1.73E-12 2.02E-12 1.03E-12 -0.2500 0.5000 0.1250 1 2.06721E-12 kpt; spin; max resid(k); each band: 1.50E-12 5.33E-13 2.07E-12 -0.1250 0.0000 0.0000 1 2.41796E-13 kpt; spin; max resid(k); each band: 2.07E-13 2.42E-13 1.52E-13 -0.3750 0.0000 0.0000 1 1.68369E-12 kpt; spin; max resid(k); each band: 4.58E-13 5.25E-13 1.68E-12 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.504103531489 7.504103531489 7.504103531489 bohr = 3.971000576348 3.971000576348 3.971000576348 angstroms Fermi (or HOMO) energy (hartree) = 0.29228 Average Vxc (hartree)= -0.34970 Eigenvalues (hartree) for nkpt= 10 k points: kpt# 1, nband= 3, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord) -0.07230 0.49095 0.62484 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 kpt# 2, nband= 3, wtk= 0.09375, kpt= -0.1250 0.5000 0.0000 (reduced coord) 0.09486 0.17759 0.57778 occupation numbers for kpt# 2 2.00000 2.00104 0.00000 kpt# 3, nband= 3, wtk= 0.09375, kpt= -0.2500 -0.3750 0.0000 (reduced coord) 0.01202 0.41218 0.50200 occupation numbers for kpt# 3 2.00000 0.00015 0.00000 kpt# 4, nband= 3, wtk= 0.18750, kpt= -0.1250 -0.3750 0.1250 (reduced coord) 0.05370 0.29573 0.46418 occupation numbers for kpt# 4 2.00000 0.69921 0.00000 kpt# 5, nband= 3, wtk= 0.09375, kpt= -0.1250 0.2500 0.0000 (reduced coord) -0.02993 0.37514 0.54104 occupation numbers for kpt# 5 2.00000 0.00389 0.00000 kpt# 6, nband= 3, wtk= 0.09375, kpt= -0.2500 0.3750 0.0000 (reduced coord) 0.13570 0.21607 0.38726 occupation numbers for kpt# 6 2.00000 2.04782 0.00183 kpt# 7, nband= 3, wtk= 0.09375, kpt= -0.3750 0.5000 0.0000 (reduced coord) 0.13438 0.30519 0.37453 occupation numbers for kpt# 7 2.00000 0.37082 0.00400 kpt# 8, nband= 3, wtk= 0.18750, kpt= -0.2500 0.5000 0.1250 (reduced coord) 0.17461 0.25542 0.34636 occupation numbers for kpt# 8 2.00071 2.07745 0.00111 kpt# 9, nband= 3, wtk= 0.03125, kpt= -0.1250 0.0000 0.0000 (reduced coord) -0.11502 0.60504 0.73208 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 kpt# 10, nband= 3, wtk= 0.03125, kpt= -0.3750 0.0000 0.0000 (reduced coord) 0.01206 0.25812 0.69918 occupation numbers for kpt# 10 2.00000 2.04046 0.00000 ,Min el dens= 2.6370E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.7122E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.4126E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.4126E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.76128393292264E-01 Hartree energy = 4.23888230079442E-03 XC energy = -8.14032980188717E-01 Ewald energy = -2.74941293745977E+00 PspCore energy = 3.87078397902879E-02 Loc. psp. energy= 9.62307741044149E-02 NL psp energy= 4.51087626195650E-01 >>>>> Internal E= -2.09705240196507E+00 -kT*entropy = -9.45613435656488E-04 >>>>>>>>> Etotal= -2.09799801540073E+00 Other information on the energy : Total energy(eV)= -5.70894306773062E+01 ; Band energy (Ha)= 3.7126295485E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.68180969E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.68180969E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.68180969E-08 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -4.9481E-04 GPa] - sigma(1 1)= 4.94805431E-04 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 4.94805431E-04 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.94805431E-04 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 31 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 24. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 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= 8.458196 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t43o_DS24_WFK - newkpt: read input wf with ikpt,npw= 1 85, make ikpt,npw= 1 85 - newkpt: read input wf with ikpt,npw= 2 87, make ikpt,npw= 2 87 - newkpt: read input wf with ikpt,npw= 3 87, make ikpt,npw= 3 87 - newkpt: read input wf with ikpt,npw= 4 86, make ikpt,npw= 4 86 - newkpt: read input wf with ikpt,npw= 5 86, make ikpt,npw= 5 86 - newkpt: read input wf with ikpt,npw= 6 87, make ikpt,npw= 6 87 - newkpt: read input wf with ikpt,npw= 7 87, make ikpt,npw= 7 87 - newkpt: read input wf with ikpt,npw= 8 87, make ikpt,npw= 8 87 - newkpt: read input wf with ikpt,npw= 9 88, make ikpt,npw= 9 88 - newkpt: read input wf with ikpt,npw= 10 89, make ikpt,npw= 10 89 - newkpt: read input wf with ikpt,npw= 11 88, make ikpt,npw= 11 88 - newkpt: read input wf with ikpt,npw= 12 91, make ikpt,npw= 12 91 - newkpt: read input wf with ikpt,npw= 13 90, make ikpt,npw= 13 90 - newkpt: read input wf with ikpt,npw= 14 90, make ikpt,npw= 14 90 - newkpt: read input wf with ikpt,npw= 15 88, make ikpt,npw= 15 88 - newkpt: read input wf with ikpt,npw= 16 90, make ikpt,npw= 16 90 - newkpt: read input wf with ikpt,npw= 17 90, make ikpt,npw= 17 90 - newkpt: read input wf with ikpt,npw= 18 93, make ikpt,npw= 18 93 - newkpt: read input wf with ikpt,npw= 19 89, make ikpt,npw= 19 89 - newkpt: read input wf with ikpt,npw= 20 89, make ikpt,npw= 20 89 - newkpt: read input wf with ikpt,npw= 21 90, make ikpt,npw= 21 90 - newkpt: read input wf with ikpt,npw= 22 94, make ikpt,npw= 22 94 - newkpt: read input wf with ikpt,npw= 23 92, make ikpt,npw= 23 92 - newkpt: read input wf with ikpt,npw= 24 94, make ikpt,npw= 24 94 - newkpt: read input wf with ikpt,npw= 25 92, make ikpt,npw= 25 92 - newkpt: read input wf with ikpt,npw= 26 89, make ikpt,npw= 26 89 - newkpt: read input wf with ikpt,npw= 27 89, make ikpt,npw= 27 89 - newkpt: read input wf with ikpt,npw= 28 89, make ikpt,npw= 28 89 setup2: Arith. and geom. avg. npw (full set) are 89.361 89.328 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0980969768494 -2.098E+00 1.781E-03 9.401E-04 0.000E+00 0.000E+00 ETOT 2 -2.0980974838697 -5.070E-07 2.370E-09 5.573E-05 0.000E+00 0.000E+00 ETOT 3 -2.0980975181338 -3.426E-08 1.764E-09 3.972E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 3.426E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.10073849E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.10073849E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.10073849E-04 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09809751813380E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0982037252387 -2.098E+00 3.140E-07 9.917E-05 0.000E+00 0.000E+00 ETOT 2 -2.0982037689062 -4.367E-08 4.711E-11 6.125E-06 0.000E+00 0.000E+00 ETOT 3 -2.0982037719149 -3.009E-09 8.676E-11 1.669E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 3.009E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.57489852E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.57489852E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.57489852E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5749031625E+00 7.5749031625E+00 7.5749031625E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0866039120E+02 Bohr^3 lengths= 5.3562653931E+00 5.3562653931E+00 5.3562653931E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09820377191490E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0983492258318 -2.098E+00 1.460E-07 7.524E-04 0.000E+00 0.000E+00 ETOT 2 -2.0983495432650 -3.174E-07 1.636E-11 4.589E-05 0.000E+00 0.000E+00 ETOT 3 -2.0983495647803 -2.152E-08 6.031E-10 1.236E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.152E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17818339E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.17818339E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.17818339E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5061443994E+00 7.5061443994E+00 7.5061443994E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0572817927E+02 Bohr^3 lengths= 5.3076456054E+00 5.3076456054E+00 5.3076456054E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09834956478034E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0983520837752 -2.098E+00 2.515E-07 1.694E-05 0.000E+00 0.000E+00 ETOT 2 -2.0983520909798 -7.205E-09 1.010E-12 1.034E-06 0.000E+00 0.000E+00 ETOT 3 -2.0983520914648 -4.850E-10 1.368E-11 2.471E-08 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.850E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.35797081E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.35797081E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.35797081E-07 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.4962971780E+00 7.4962971780E+00 7.4962971780E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0531261431E+02 Bohr^3 lengths= 5.3006825683E+00 5.3006825683E+00 5.3006825683E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -2.09835209146476E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 4.3580E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.7429E-12; max= 1.3679E-11 -0.0833 -0.1667 0.0000 1 3.07494E-12 kpt; spin; max resid(k); each band: 7.45E-13 3.07E-12 6.83E-14 -0.0833 -0.3333 0.0000 1 2.42607E-12 kpt; spin; max resid(k); each band: 1.72E-12 2.43E-12 1.29E-13 -0.1667 -0.2500 0.0000 1 2.72644E-12 kpt; spin; max resid(k); each band: 7.41E-13 2.73E-12 1.48E-12 -0.0833 -0.2500 0.0833 1 6.37880E-12 kpt; spin; max resid(k); each band: 3.09E-12 4.66E-12 6.38E-12 -0.0833 0.5000 0.0000 1 8.36469E-12 kpt; spin; max resid(k); each band: 4.46E-12 3.82E-12 8.36E-12 -0.1667 -0.4167 0.0000 1 9.58465E-12 kpt; spin; max resid(k); each band: 5.30E-12 3.82E-12 9.58E-12 -0.0833 -0.4167 0.0833 1 1.10946E-11 kpt; spin; max resid(k); each band: 3.19E-12 5.78E-12 1.11E-11 -0.2500 -0.3333 0.0000 1 7.82865E-12 kpt; spin; max resid(k); each band: 4.33E-12 2.24E-12 7.83E-12 -0.1667 -0.3333 0.0833 1 1.36791E-11 kpt; spin; max resid(k); each band: 2.45E-12 4.16E-12 1.37E-11 -0.0833 -0.3333 0.1667 1 7.46807E-12 kpt; spin; max resid(k); each band: 3.89E-12 5.67E-12 7.47E-12 -0.0833 0.3333 0.0000 1 5.77961E-12 kpt; spin; max resid(k); each band: 3.38E-12 5.76E-12 5.78E-12 -0.1667 0.4167 0.0000 1 7.43958E-12 kpt; spin; max resid(k); each band: 3.44E-12 7.35E-12 7.44E-12 -0.2500 0.5000 0.0000 1 7.38308E-12 kpt; spin; max resid(k); each band: 6.35E-12 4.27E-12 7.38E-12 -0.1667 0.5000 0.0833 1 1.12092E-11 kpt; spin; max resid(k); each band: 5.09E-12 3.90E-12 1.12E-11 -0.3333 -0.4167 0.0000 1 5.43506E-12 kpt; spin; max resid(k); each band: 5.39E-12 5.44E-12 4.04E-12 -0.2500 -0.4167 0.0833 1 9.33748E-12 kpt; spin; max resid(k); each band: 4.70E-12 1.80E-12 9.34E-12 -0.1667 -0.4167 0.1667 1 1.04042E-11 kpt; spin; max resid(k); each band: 2.46E-12 4.24E-12 1.04E-11 -0.0833 -0.4167 0.2500 1 7.20837E-12 kpt; spin; max resid(k); each band: 3.13E-12 6.32E-12 7.21E-12 -0.0833 0.1667 0.0000 1 4.94669E-12 kpt; spin; max resid(k); each band: 2.58E-12 4.18E-12 4.95E-12 -0.1667 0.2500 0.0000 1 7.02112E-12 kpt; spin; max resid(k); each band: 3.91E-12 5.65E-12 7.02E-12 -0.2500 0.3333 0.0000 1 7.51819E-12 kpt; spin; max resid(k); each band: 4.07E-12 5.99E-12 7.52E-12 -0.3333 0.4167 0.0000 1 8.05278E-12 kpt; spin; max resid(k); each band: 4.87E-12 3.62E-12 8.05E-12 -0.4167 0.5000 0.0000 1 6.02182E-12 kpt; spin; max resid(k); each band: 4.82E-12 6.02E-12 3.21E-12 -0.3333 0.5000 0.0833 1 5.88554E-12 kpt; spin; max resid(k); each band: 4.82E-12 5.89E-12 4.94E-12 -0.2500 0.5000 0.1667 1 6.38316E-12 kpt; spin; max resid(k); each band: 3.56E-12 1.54E-12 6.38E-12 -0.0833 0.0000 0.0000 1 1.73700E-12 kpt; spin; max resid(k); each band: 5.96E-13 1.05E-12 1.74E-12 -0.2500 0.0000 0.0000 1 2.62692E-12 kpt; spin; max resid(k); each band: 1.56E-12 2.63E-12 1.58E-12 -0.4167 0.0000 0.0000 1 1.11812E-11 kpt; spin; max resid(k); each band: 2.08E-12 2.21E-12 1.12E-11 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.496297177974 7.496297177974 7.496297177974 bohr = 3.966869631968 3.966869631968 3.966869631968 angstroms Fermi (or HOMO) energy (hartree) = 0.28808 Average Vxc (hartree)= -0.35005 Eigenvalues (hartree) for nkpt= 28 k points: kpt# 1, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord) -0.10452 0.58895 0.67130 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 kpt# 2, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.3333 0.0000 (reduced coord) -0.02882 0.35222 0.63997 occupation numbers for kpt# 2 2.00000 0.00000 0.00000 kpt# 3, nband= 3, wtk= 0.02778, kpt= -0.1667 -0.2500 0.0000 (reduced coord) -0.06652 0.52029 0.60690 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 kpt# 4, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.2500 0.0833 (reduced coord) -0.04763 0.43593 0.55191 occupation numbers for kpt# 4 2.00000 0.00000 0.00000 kpt# 5, nband= 3, wtk= 0.02778, kpt= -0.0833 0.5000 0.0000 (reduced coord) 0.10064 0.15670 0.63264 occupation numbers for kpt# 5 2.00000 2.00000 0.00000 kpt# 6, nband= 3, wtk= 0.02778, kpt= -0.1667 -0.4167 0.0000 (reduced coord) 0.02722 0.29908 0.56793 occupation numbers for kpt# 6 2.00000 0.00204 0.00000 kpt# 7, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.4167 0.0833 (reduced coord) 0.06421 0.22818 0.54927 occupation numbers for kpt# 7 2.00000 2.00000 0.00000 kpt# 8, nband= 3, wtk= 0.02778, kpt= -0.2500 -0.3333 0.0000 (reduced coord) -0.01009 0.46774 0.53402 occupation numbers for kpt# 8 2.00000 0.00000 0.00000 kpt# 9, nband= 3, wtk= 0.05556, kpt= -0.1667 -0.3333 0.0833 (reduced coord) 0.00860 0.38317 0.50022 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 kpt# 10, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.3333 0.1667 (reduced coord) 0.04577 0.31306 0.43473 occupation numbers for kpt# 10 2.00000 0.00122 0.00000 kpt# 11, nband= 3, wtk= 0.02778, kpt= -0.0833 0.3333 0.0000 (reduced coord) 0.00862 0.28179 0.59898 occupation numbers for kpt# 11 2.00000 1.84381 0.00000 kpt# 12, nband= 3, wtk= 0.02778, kpt= -0.1667 0.4167 0.0000 (reduced coord) 0.11882 0.17458 0.50004 occupation numbers for kpt# 12 2.00000 2.00000 0.00000 kpt# 13, nband= 3, wtk= 0.02778, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.10062 0.26322 0.43079 occupation numbers for kpt# 13 2.00000 2.00619 0.00000 kpt# 14, nband= 3, wtk= 0.05556, kpt= -0.1667 0.5000 0.0833 (reduced coord) 0.13668 0.19256 0.46425 occupation numbers for kpt# 14 2.00000 2.00000 0.00000 kpt# 15, nband= 3, wtk= 0.02778, kpt= -0.3333 -0.4167 0.0000 (reduced coord) 0.06397 0.39374 0.43429 occupation numbers for kpt# 15 2.00000 0.00000 0.00000 kpt# 16, nband= 3, wtk= 0.05556, kpt= -0.2500 -0.4167 0.0833 (reduced coord) 0.08236 0.34739 0.41188 occupation numbers for kpt# 16 2.00000 0.00000 0.00000 kpt# 17, nband= 3, wtk= 0.05556, kpt= -0.1667 -0.4167 0.1667 (reduced coord) 0.11889 0.27757 0.39739 occupation numbers for kpt# 17 2.00000 2.12312 0.00000 kpt# 18, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.4167 0.2500 (reduced coord) 0.17275 0.22480 0.34695 occupation numbers for kpt# 18 2.00000 2.00000 0.00000 kpt# 19, nband= 3, wtk= 0.02778, kpt= -0.0833 0.1667 0.0000 (reduced coord) -0.08549 0.50537 0.61639 occupation numbers for kpt# 19 2.00000 0.00000 0.00000 kpt# 20, nband= 3, wtk= 0.02778, kpt= -0.1667 0.2500 0.0000 (reduced coord) -0.01005 0.36600 0.48650 occupation numbers for kpt# 20 2.00000 0.00000 0.00000 kpt# 21, nband= 3, wtk= 0.02778, kpt= -0.2500 0.3333 0.0000 (reduced coord) 0.10092 0.26000 0.38266 occupation numbers for kpt# 21 2.00000 2.00141 0.00000 kpt# 22, nband= 3, wtk= 0.02778, kpt= -0.3333 0.4167 0.0000 (reduced coord) 0.18775 0.24462 0.31222 occupation numbers for kpt# 22 2.00000 2.00000 0.00162 kpt# 23, nband= 3, wtk= 0.02778, kpt= -0.4167 0.5000 0.0000 (reduced coord) 0.15238 0.27353 0.41624 occupation numbers for kpt# 23 2.00000 2.12097 0.00000 kpt# 24, nband= 3, wtk= 0.05556, kpt= -0.3333 0.5000 0.0833 (reduced coord) 0.17020 0.28991 0.33269 occupation numbers for kpt# 24 2.00000 0.55331 0.00000 kpt# 25, nband= 3, wtk= 0.05556, kpt= -0.2500 0.5000 0.1667 (reduced coord) 0.20557 0.25931 0.32649 occupation numbers for kpt# 25 2.00000 2.00099 0.00000 kpt# 26, nband= 3, wtk= 0.00926, kpt= -0.0833 0.0000 0.0000 (reduced coord) -0.12364 0.67075 0.74851 occupation numbers for kpt# 26 2.00000 0.00000 0.00000 kpt# 27, nband= 3, wtk= 0.00926, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.06653 0.42210 0.70480 occupation numbers for kpt# 27 2.00000 0.00000 0.00000 kpt# 28, nband= 3, wtk= 0.00926, kpt= -0.4167 0.0000 0.0000 (reduced coord) 0.04575 0.21056 0.70597 occupation numbers for kpt# 28 2.00000 2.00000 0.00000 ,Min el dens= 2.6333E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.7059E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.4135E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.4135E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.76129982598658E-01 Hartree energy = 4.19598863153016E-03 XC energy = -8.14753387728555E-01 Ewald energy = -2.75227606959509E+00 PspCore energy = 3.88288922972701E-02 Loc. psp. energy= 9.81971628525124E-02 NL psp energy= 4.51267346135342E-01 >>>>> Internal E= -2.09841008480834E+00 -kT*entropy = 5.79933435737297E-05 >>>>>>>>> Etotal= -2.09835209146476E+00 Other information on the energy : Total energy(eV)= -5.70990655772268E+01 ; Band energy (Ha)= 3.7238012267E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.35797081E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.35797081E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.35797081E-07 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.2822E-02 GPa] - sigma(1 1)= 1.28215911E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.28215911E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.28215911E-02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 32 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 31. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 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= 8.458196 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t43o_DS31_WFK P newkpt: treating 3 bands with npw= 85 for ikpt= 1 P newkpt: treating 3 bands with npw= 87 for ikpt= 2 P newkpt: treating 3 bands with npw= 87 for ikpt= 3 P newkpt: treating 3 bands with npw= 86 for ikpt= 4 P newkpt: treating 3 bands with npw= 86 for ikpt= 5 P newkpt: treating 3 bands with npw= 87 for ikpt= 6 P newkpt: treating 3 bands with npw= 87 for ikpt= 7 P newkpt: treating 3 bands with npw= 87 for ikpt= 8 P newkpt: treating 3 bands with npw= 88 for ikpt= 9 P newkpt: treating 3 bands with npw= 89 for ikpt= 10 P newkpt: treating 3 bands with npw= 88 for ikpt= 11 P newkpt: treating 3 bands with npw= 91 for ikpt= 12 P newkpt: treating 3 bands with npw= 90 for ikpt= 13 P newkpt: treating 3 bands with npw= 90 for ikpt= 14 P newkpt: treating 3 bands with npw= 88 for ikpt= 15 P newkpt: treating 3 bands with npw= 90 for ikpt= 16 P newkpt: treating 3 bands with npw= 90 for ikpt= 17 P newkpt: treating 3 bands with npw= 93 for ikpt= 18 P newkpt: treating 3 bands with npw= 89 for ikpt= 19 P newkpt: treating 3 bands with npw= 89 for ikpt= 20 P newkpt: treating 3 bands with npw= 90 for ikpt= 21 P newkpt: treating 3 bands with npw= 94 for ikpt= 22 P newkpt: treating 3 bands with npw= 92 for ikpt= 23 P newkpt: treating 3 bands with npw= 94 for ikpt= 24 P newkpt: treating 3 bands with npw= 92 for ikpt= 25 P newkpt: treating 3 bands with npw= 89 for ikpt= 26 P newkpt: treating 3 bands with npw= 89 for ikpt= 27 P newkpt: treating 3 bands with npw= 89 for ikpt= 28 setup2: Arith. and geom. avg. npw (full set) are 89.361 89.328 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0980651737672 -2.098E+00 1.769E-07 1.260E-03 0.000E+00 0.000E+00 ETOT 2 -2.0980658349036 -6.611E-07 8.759E-11 7.915E-05 0.000E+00 0.000E+00 ETOT 3 -2.0980658816616 -4.676E-08 2.292E-09 2.230E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.676E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.09901986E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.09901986E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.09901986E-04 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09806588166164E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0981718479462 -2.098E+00 3.111E-07 1.000E-04 0.000E+00 0.000E+00 ETOT 2 -2.0981718919627 -4.402E-08 4.550E-11 6.191E-06 0.000E+00 0.000E+00 ETOT 3 -2.0981718950133 -3.051E-09 8.888E-11 1.666E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 3.051E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.57890798E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.57890798E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.57890798E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5749423472E+00 7.5749423472E+00 7.5749423472E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0866207750E+02 Bohr^3 lengths= 5.3562931008E+00 5.3562931008E+00 5.3562931008E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09817189501329E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0983185960167 -2.098E+00 1.480E-07 7.699E-04 0.000E+00 0.000E+00 ETOT 2 -2.0983189209266 -3.249E-07 1.684E-11 4.707E-05 0.000E+00 0.000E+00 ETOT 3 -2.0983189430784 -2.215E-08 6.275E-10 1.244E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.215E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.18882293E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.18882293E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.18882293E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5056931913E+00 7.5056931913E+00 7.5056931913E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0570911388E+02 Bohr^3 lengths= 5.3073265531E+00 5.3073265531E+00 5.3073265531E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09831894307837E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0983215293125 -2.098E+00 6.503E-05 1.767E-05 0.000E+00 0.000E+00 ETOT 2 -2.0983215368414 -7.529E-09 1.216E-12 1.081E-06 0.000E+00 0.000E+00 ETOT 3 -2.0983215373505 -5.091E-10 1.454E-11 2.527E-08 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 5.091E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.46918636E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.46918636E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.46918636E-07 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.4956819548E+00 7.4956819548E+00 7.4956819548E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0528668733E+02 Bohr^3 lengths= 5.3002475398E+00 5.3002475398E+00 5.3002475398E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -2.09832153735047E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 4.4692E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.9601E-12; max= 1.4545E-11 -0.0833 -0.1667 0.0000 1 3.18977E-12 kpt; spin; max resid(k); each band: 8.22E-13 3.19E-12 7.33E-14 -0.0833 -0.3333 0.0000 1 2.62239E-12 kpt; spin; max resid(k); each band: 1.91E-12 2.62E-12 1.33E-13 -0.1667 -0.2500 0.0000 1 2.85194E-12 kpt; spin; max resid(k); each band: 8.20E-13 2.85E-12 1.55E-12 -0.0833 -0.2500 0.0833 1 6.68030E-12 kpt; spin; max resid(k); each band: 3.44E-12 4.79E-12 6.68E-12 -0.0833 0.5000 0.0000 1 8.75666E-12 kpt; spin; max resid(k); each band: 4.63E-12 4.21E-12 8.76E-12 -0.1667 -0.4167 0.0000 1 1.00523E-11 kpt; spin; max resid(k); each band: 5.43E-12 4.20E-12 1.01E-11 -0.0833 -0.4167 0.0833 1 1.17436E-11 kpt; spin; max resid(k); each band: 3.58E-12 5.97E-12 1.17E-11 -0.2500 -0.3333 0.0000 1 8.08798E-12 kpt; spin; max resid(k); each band: 4.32E-12 2.41E-12 8.09E-12 -0.1667 -0.3333 0.0833 1 1.45447E-11 kpt; spin; max resid(k); each band: 2.77E-12 4.26E-12 1.45E-11 -0.0833 -0.3333 0.1667 1 7.82338E-12 kpt; spin; max resid(k); each band: 4.35E-12 5.80E-12 7.82E-12 -0.0833 0.3333 0.0000 1 5.98835E-12 kpt; spin; max resid(k); each band: 3.76E-12 5.98E-12 5.99E-12 -0.1667 0.4167 0.0000 1 7.69629E-12 kpt; spin; max resid(k); each band: 3.85E-12 7.57E-12 7.70E-12 -0.2500 0.5000 0.0000 1 7.59923E-12 kpt; spin; max resid(k); each band: 6.47E-12 4.70E-12 7.60E-12 -0.1667 0.5000 0.0833 1 1.18044E-11 kpt; spin; max resid(k); each band: 5.18E-12 4.31E-12 1.18E-11 -0.3333 -0.4167 0.0000 1 5.45645E-12 kpt; spin; max resid(k); each band: 5.38E-12 5.46E-12 4.29E-12 -0.2500 -0.4167 0.0833 1 9.74075E-12 kpt; spin; max resid(k); each band: 4.71E-12 2.00E-12 9.74E-12 -0.1667 -0.4167 0.1667 1 1.09209E-11 kpt; spin; max resid(k); each band: 2.80E-12 4.31E-12 1.09E-11 -0.0833 -0.4167 0.2500 1 7.52067E-12 kpt; spin; max resid(k); each band: 3.52E-12 6.47E-12 7.52E-12 -0.0833 0.1667 0.0000 1 5.15986E-12 kpt; spin; max resid(k); each band: 2.86E-12 4.31E-12 5.16E-12 -0.1667 0.2500 0.0000 1 7.34948E-12 kpt; spin; max resid(k); each band: 4.35E-12 5.80E-12 7.35E-12 -0.2500 0.3333 0.0000 1 7.86304E-12 kpt; spin; max resid(k); each band: 4.55E-12 6.13E-12 7.86E-12 -0.3333 0.4167 0.0000 1 7.02924E-12 kpt; spin; max resid(k); each band: 4.92E-12 4.01E-12 7.03E-12 -0.4167 0.5000 0.0000 1 6.15375E-12 kpt; spin; max resid(k); each band: 4.82E-12 6.15E-12 3.45E-12 -0.3333 0.5000 0.0833 1 5.99996E-12 kpt; spin; max resid(k); each band: 4.84E-12 6.00E-12 5.26E-12 -0.2500 0.5000 0.1667 1 6.58543E-12 kpt; spin; max resid(k); each band: 3.56E-12 1.74E-12 6.59E-12 -0.0833 0.0000 0.0000 1 1.86217E-12 kpt; spin; max resid(k); each band: 6.52E-13 1.12E-12 1.86E-12 -0.2500 0.0000 0.0000 1 2.81294E-12 kpt; spin; max resid(k); each band: 1.73E-12 2.81E-12 1.65E-12 -0.4167 0.0000 0.0000 1 1.14443E-11 kpt; spin; max resid(k); each band: 2.31E-12 2.44E-12 1.14E-11 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.495681954755 7.495681954755 7.495681954755 bohr = 3.966544069861 3.966544069861 3.966544069861 angstroms Fermi (or HOMO) energy (hartree) = 0.28927 Average Vxc (hartree)= -0.35008 Eigenvalues (hartree) for nkpt= 28 k points: kpt# 1, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord) -0.10449 0.58907 0.67143 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 kpt# 2, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.3333 0.0000 (reduced coord) -0.02879 0.35231 0.64011 occupation numbers for kpt# 2 2.00000 0.00007 0.00000 kpt# 3, nband= 3, wtk= 0.02778, kpt= -0.1667 -0.2500 0.0000 (reduced coord) -0.06649 0.52040 0.60703 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 kpt# 4, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.2500 0.0833 (reduced coord) -0.04760 0.43603 0.55203 occupation numbers for kpt# 4 2.00000 0.00000 0.00000 kpt# 5, nband= 3, wtk= 0.02778, kpt= -0.0833 0.5000 0.0000 (reduced coord) 0.10070 0.15676 0.63278 occupation numbers for kpt# 5 2.00000 2.00000 0.00000 kpt# 6, nband= 3, wtk= 0.02778, kpt= -0.1667 -0.4167 0.0000 (reduced coord) 0.02727 0.29916 0.56806 occupation numbers for kpt# 6 2.00000 0.20231 0.00000 kpt# 7, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.4167 0.0833 (reduced coord) 0.06426 0.22825 0.54939 occupation numbers for kpt# 7 2.00000 2.00039 0.00000 kpt# 8, nband= 3, wtk= 0.02778, kpt= -0.2500 -0.3333 0.0000 (reduced coord) -0.01006 0.46784 0.53414 occupation numbers for kpt# 8 2.00000 0.00000 0.00000 kpt# 9, nband= 3, wtk= 0.05556, kpt= -0.1667 -0.3333 0.0833 (reduced coord) 0.00864 0.38326 0.50034 occupation numbers for kpt# 9 2.00000 0.00000 0.00000 kpt# 10, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.3333 0.1667 (reduced coord) 0.04581 0.31314 0.43484 occupation numbers for kpt# 10 2.00000 0.00011 0.00000 kpt# 11, nband= 3, wtk= 0.02778, kpt= -0.0833 0.3333 0.0000 (reduced coord) 0.00866 0.28187 0.59911 occupation numbers for kpt# 11 2.00000 1.48113 0.00000 kpt# 12, nband= 3, wtk= 0.02778, kpt= -0.1667 0.4167 0.0000 (reduced coord) 0.11887 0.17464 0.50015 occupation numbers for kpt# 12 2.00000 2.00000 0.00000 kpt# 13, nband= 3, wtk= 0.02778, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.10067 0.26329 0.43090 occupation numbers for kpt# 13 2.00000 2.13921 0.00000 kpt# 14, nband= 3, wtk= 0.05556, kpt= -0.1667 0.5000 0.0833 (reduced coord) 0.13674 0.19263 0.46436 occupation numbers for kpt# 14 2.00000 2.00000 0.00000 kpt# 15, nband= 3, wtk= 0.02778, kpt= -0.3333 -0.4167 0.0000 (reduced coord) 0.06401 0.39384 0.43438 occupation numbers for kpt# 15 2.00000 0.00000 0.00000 kpt# 16, nband= 3, wtk= 0.05556, kpt= -0.2500 -0.4167 0.0833 (reduced coord) 0.08241 0.34747 0.41198 occupation numbers for kpt# 16 2.00000 0.00023 0.00000 kpt# 17, nband= 3, wtk= 0.05556, kpt= -0.1667 -0.4167 0.1667 (reduced coord) 0.11894 0.27764 0.39749 occupation numbers for kpt# 17 2.00000 1.78638 0.00000 kpt# 18, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.4167 0.2500 (reduced coord) 0.17281 0.22487 0.34705 occupation numbers for kpt# 18 2.00000 2.00015 0.00025 kpt# 19, nband= 3, wtk= 0.02778, kpt= -0.0833 0.1667 0.0000 (reduced coord) -0.08546 0.50547 0.61653 occupation numbers for kpt# 19 2.00000 0.00000 0.00000 kpt# 20, nband= 3, wtk= 0.02778, kpt= -0.1667 0.2500 0.0000 (reduced coord) -0.01001 0.36609 0.48661 occupation numbers for kpt# 20 2.00000 0.00000 0.00000 kpt# 21, nband= 3, wtk= 0.02778, kpt= -0.2500 0.3333 0.0000 (reduced coord) 0.10097 0.26008 0.38277 occupation numbers for kpt# 21 2.00000 2.12036 0.00000 kpt# 22, nband= 3, wtk= 0.02778, kpt= -0.3333 0.4167 0.0000 (reduced coord) 0.18781 0.24469 0.31232 occupation numbers for kpt# 22 2.00000 2.01700 0.00061 kpt# 23, nband= 3, wtk= 0.02778, kpt= -0.4167 0.5000 0.0000 (reduced coord) 0.15244 0.27361 0.41633 occupation numbers for kpt# 23 2.00000 1.99056 0.00000 kpt# 24, nband= 3, wtk= 0.05556, kpt= -0.3333 0.5000 0.0833 (reduced coord) 0.17026 0.29000 0.33278 occupation numbers for kpt# 24 2.00000 0.78051 0.00314 kpt# 25, nband= 3, wtk= 0.05556, kpt= -0.2500 0.5000 0.1667 (reduced coord) 0.20564 0.25938 0.32658 occupation numbers for kpt# 25 2.00000 2.11480 0.00509 kpt# 26, nband= 3, wtk= 0.00926, kpt= -0.0833 0.0000 0.0000 (reduced coord) -0.12362 0.67088 0.74865 occupation numbers for kpt# 26 2.00000 0.00000 0.00000 kpt# 27, nband= 3, wtk= 0.00926, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.06650 0.42219 0.70494 occupation numbers for kpt# 27 2.00000 0.00000 0.00000 kpt# 28, nband= 3, wtk= 0.00926, kpt= -0.4167 0.0000 0.0000 (reduced coord) 0.04579 0.21063 0.70612 occupation numbers for kpt# 28 2.00000 2.00000 0.00000 ,Min el dens= 2.6343E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.7060E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.4101E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.4101E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.76168125117372E-01 Hartree energy = 4.15688706927612E-03 XC energy = -8.14780258150607E-01 Ewald energy = -2.75250196820622E+00 PspCore energy = 3.88384539610375E-02 Loc. psp. energy= 9.84972622232631E-02 NL psp energy= 4.51237685000567E-01 >>>>> Internal E= -2.09838381298531E+00 -kT*entropy = 6.22756348409216E-05 >>>>>>>>> Etotal= -2.09832153735047E+00 Other information on the energy : Total energy(eV)= -5.70982341574747E+01 ; Band energy (Ha)= 3.7257536912E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.46918636E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.46918636E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.46918636E-07 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.3149E-02 GPa] - sigma(1 1)= 1.31487985E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.31487985E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.31487985E-02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 33 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 32. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 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= 8.458196 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t43o_DS32_WFK P newkpt: treating 3 bands with npw= 85 for ikpt= 1 P newkpt: treating 3 bands with npw= 87 for ikpt= 2 P newkpt: treating 3 bands with npw= 87 for ikpt= 3 P newkpt: treating 3 bands with npw= 86 for ikpt= 4 P newkpt: treating 3 bands with npw= 86 for ikpt= 5 P newkpt: treating 3 bands with npw= 87 for ikpt= 6 P newkpt: treating 3 bands with npw= 87 for ikpt= 7 P newkpt: treating 3 bands with npw= 87 for ikpt= 8 P newkpt: treating 3 bands with npw= 88 for ikpt= 9 P newkpt: treating 3 bands with npw= 89 for ikpt= 10 P newkpt: treating 3 bands with npw= 88 for ikpt= 11 P newkpt: treating 3 bands with npw= 91 for ikpt= 12 P newkpt: treating 3 bands with npw= 90 for ikpt= 13 P newkpt: treating 3 bands with npw= 90 for ikpt= 14 P newkpt: treating 3 bands with npw= 88 for ikpt= 15 P newkpt: treating 3 bands with npw= 90 for ikpt= 16 P newkpt: treating 3 bands with npw= 90 for ikpt= 17 P newkpt: treating 3 bands with npw= 93 for ikpt= 18 P newkpt: treating 3 bands with npw= 89 for ikpt= 19 P newkpt: treating 3 bands with npw= 89 for ikpt= 20 P newkpt: treating 3 bands with npw= 90 for ikpt= 21 P newkpt: treating 3 bands with npw= 94 for ikpt= 22 P newkpt: treating 3 bands with npw= 92 for ikpt= 23 P newkpt: treating 3 bands with npw= 94 for ikpt= 24 P newkpt: treating 3 bands with npw= 92 for ikpt= 25 P newkpt: treating 3 bands with npw= 89 for ikpt= 26 P newkpt: treating 3 bands with npw= 89 for ikpt= 27 P newkpt: treating 3 bands with npw= 89 for ikpt= 28 setup2: Arith. and geom. avg. npw (full set) are 89.361 89.328 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0980820604723 -2.098E+00 1.770E-07 1.271E-03 0.000E+00 0.000E+00 ETOT 2 -2.0980827264822 -6.660E-07 8.808E-11 7.987E-05 0.000E+00 0.000E+00 ETOT 3 -2.0980827736145 -4.713E-08 2.311E-09 2.252E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.713E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.07847344E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.07847344E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.07847344E-04 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09808277361450E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0981848902021 -2.098E+00 2.801E-07 9.654E-05 0.000E+00 0.000E+00 ETOT 2 -2.0981849328047 -4.260E-08 4.039E-11 5.978E-06 0.000E+00 0.000E+00 ETOT 3 -2.0981849357590 -2.954E-09 8.604E-11 1.604E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.954E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.43197740E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.43197740E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.43197740E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5754108055E+00 7.5754108055E+00 7.5754108055E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0868223876E+02 Bohr^3 lengths= 5.3566243509E+00 5.3566243509E+00 5.3566243509E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09818493575904E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0983277060727 -2.098E+00 1.441E-07 7.551E-04 0.000E+00 0.000E+00 ETOT 2 -2.0983280257436 -3.197E-07 1.618E-11 4.618E-05 0.000E+00 0.000E+00 ETOT 3 -2.0983280475525 -2.181E-08 6.174E-10 1.219E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.181E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17428635E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.17428635E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.17428635E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5068921795E+00 7.5068921795E+00 7.5068921795E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0575978110E+02 Bohr^3 lengths= 5.3081743657E+00 5.3081743657E+00 5.3081743657E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09832804755251E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0983305884614 -2.098E+00 4.778E-08 1.753E-05 0.000E+00 0.000E+00 ETOT 2 -2.0983305959481 -7.487E-09 1.074E-12 1.073E-06 0.000E+00 0.000E+00 ETOT 3 -2.0983305964549 -5.068E-10 1.442E-11 2.511E-08 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 5.068E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.27981868E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.27981868E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.27981868E-07 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.4969252936E+00 7.4969252936E+00 7.4969252936E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0533908899E+02 Bohr^3 lengths= 5.3011267131E+00 5.3011267131E+00 5.3011267131E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -2.09833059645489E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 4.2798E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.9281E-12; max= 1.4420E-11 -0.0833 -0.1667 0.0000 1 3.16178E-12 kpt; spin; max resid(k); each band: 8.22E-13 3.16E-12 7.31E-14 -0.0833 -0.3333 0.0000 1 2.61335E-12 kpt; spin; max resid(k); each band: 1.91E-12 2.61E-12 1.31E-13 -0.1667 -0.2500 0.0000 1 2.82968E-12 kpt; spin; max resid(k); each band: 8.20E-13 2.83E-12 1.54E-12 -0.0833 -0.2500 0.0833 1 6.63255E-12 kpt; spin; max resid(k); each band: 3.44E-12 4.75E-12 6.63E-12 -0.0833 0.5000 0.0000 1 8.70161E-12 kpt; spin; max resid(k); each band: 4.60E-12 4.21E-12 8.70E-12 -0.1667 -0.4167 0.0000 1 9.99174E-12 kpt; spin; max resid(k); each band: 5.38E-12 4.20E-12 9.99E-12 -0.0833 -0.4167 0.0833 1 1.16760E-11 kpt; spin; max resid(k); each band: 3.58E-12 5.93E-12 1.17E-11 -0.2500 -0.3333 0.0000 1 8.00067E-12 kpt; spin; max resid(k); each band: 4.27E-12 2.41E-12 8.00E-12 -0.1667 -0.3333 0.0833 1 1.44201E-11 kpt; spin; max resid(k); each band: 2.78E-12 4.23E-12 1.44E-11 -0.0833 -0.3333 0.1667 1 7.77035E-12 kpt; spin; max resid(k); each band: 4.35E-12 5.75E-12 7.77E-12 -0.0833 0.3333 0.0000 1 5.93911E-12 kpt; spin; max resid(k); each band: 3.76E-12 5.93E-12 5.94E-12 -0.1667 0.4167 0.0000 1 7.63347E-12 kpt; spin; max resid(k); each band: 3.86E-12 7.50E-12 7.63E-12 -0.2500 0.5000 0.0000 1 7.53502E-12 kpt; spin; max resid(k); each band: 6.41E-12 4.69E-12 7.54E-12 -0.1667 0.5000 0.0833 1 1.17429E-11 kpt; spin; max resid(k); each band: 5.13E-12 4.32E-12 1.17E-11 -0.3333 -0.4167 0.0000 1 5.39704E-12 kpt; spin; max resid(k); each band: 5.32E-12 5.40E-12 4.26E-12 -0.2500 -0.4167 0.0833 1 9.68520E-12 kpt; spin; max resid(k); each band: 4.66E-12 2.01E-12 9.69E-12 -0.1667 -0.4167 0.1667 1 1.08551E-11 kpt; spin; max resid(k); each band: 2.81E-12 4.27E-12 1.09E-11 -0.0833 -0.4167 0.2500 1 7.46919E-12 kpt; spin; max resid(k); each band: 3.53E-12 6.40E-12 7.47E-12 -0.0833 0.1667 0.0000 1 5.12072E-12 kpt; spin; max resid(k); each band: 2.86E-12 4.28E-12 5.12E-12 -0.1667 0.2500 0.0000 1 7.29767E-12 kpt; spin; max resid(k); each band: 4.35E-12 5.74E-12 7.30E-12 -0.2500 0.3333 0.0000 1 7.80903E-12 kpt; spin; max resid(k); each band: 4.56E-12 6.07E-12 7.81E-12 -0.3333 0.4167 0.0000 1 6.97892E-12 kpt; spin; max resid(k); each band: 4.87E-12 4.01E-12 6.98E-12 -0.4167 0.5000 0.0000 1 6.09793E-12 kpt; spin; max resid(k); each band: 4.76E-12 6.10E-12 3.43E-12 -0.3333 0.5000 0.0833 1 5.94492E-12 kpt; spin; max resid(k); each band: 4.79E-12 5.94E-12 5.23E-12 -0.2500 0.5000 0.1667 1 6.54054E-12 kpt; spin; max resid(k); each band: 3.52E-12 1.75E-12 6.54E-12 -0.0833 0.0000 0.0000 1 1.85971E-12 kpt; spin; max resid(k); each band: 6.51E-13 1.12E-12 1.86E-12 -0.2500 0.0000 0.0000 1 2.80038E-12 kpt; spin; max resid(k); each band: 1.73E-12 2.80E-12 1.64E-12 -0.4167 0.0000 0.0000 1 1.13075E-11 kpt; spin; max resid(k); each band: 2.30E-12 2.44E-12 1.13E-11 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.496925293564 7.496925293564 7.496925293564 bohr = 3.967202016424 3.967202016424 3.967202016424 angstroms Fermi (or HOMO) energy (hartree) = 0.29052 Average Vxc (hartree)= -0.35003 Eigenvalues (hartree) for nkpt= 28 k points: kpt# 1, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord) -0.10456 0.58880 0.67112 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 kpt# 2, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.3333 0.0000 (reduced coord) -0.02888 0.35210 0.63980 occupation numbers for kpt# 2 2.00000 0.00403 0.00000 kpt# 3, nband= 3, wtk= 0.02778, kpt= -0.1667 -0.2500 0.0000 (reduced coord) -0.06657 0.52015 0.60673 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 kpt# 4, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.2500 0.0833 (reduced coord) -0.04768 0.43580 0.55175 occupation numbers for kpt# 4 2.00000 0.00000 0.00000 kpt# 5, nband= 3, wtk= 0.02778, kpt= -0.0833 0.5000 0.0000 (reduced coord) 0.10057 0.15661 0.63248 occupation numbers for kpt# 5 2.00000 2.00000 0.00000 kpt# 6, nband= 3, wtk= 0.02778, kpt= -0.1667 -0.4167 0.0000 (reduced coord) 0.02716 0.29897 0.56779 occupation numbers for kpt# 6 2.00000 0.42002 0.00000 kpt# 7, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.4167 0.0833 (reduced coord) 0.06414 0.22808 0.54912 occupation numbers for kpt# 7 2.00000 2.02819 0.00000 kpt# 8, nband= 3, wtk= 0.02778, kpt= -0.2500 -0.3333 0.0000 (reduced coord) -0.01015 0.46761 0.53388 occupation numbers for kpt# 8 2.00000 0.00000 0.00000 kpt# 9, nband= 3, wtk= 0.05556, kpt= -0.1667 -0.3333 0.0833 (reduced coord) 0.00853 0.38305 0.50008 occupation numbers for kpt# 9 2.00000 0.00010 0.00000 kpt# 10, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.3333 0.1667 (reduced coord) 0.04570 0.31295 0.43460 occupation numbers for kpt# 10 2.00000 0.05990 0.00000 kpt# 11, nband= 3, wtk= 0.02778, kpt= -0.0833 0.3333 0.0000 (reduced coord) 0.00856 0.28168 0.59882 occupation numbers for kpt# 11 2.00000 1.35517 0.00000 kpt# 12, nband= 3, wtk= 0.02778, kpt= -0.1667 0.4167 0.0000 (reduced coord) 0.11874 0.17448 0.49990 occupation numbers for kpt# 12 2.00000 2.00000 0.00000 kpt# 13, nband= 3, wtk= 0.02778, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.10054 0.26311 0.43067 occupation numbers for kpt# 13 2.00000 2.07349 0.00000 kpt# 14, nband= 3, wtk= 0.05556, kpt= -0.1667 0.5000 0.0833 (reduced coord) 0.13661 0.19246 0.46412 occupation numbers for kpt# 14 2.00000 2.00011 0.00000 kpt# 15, nband= 3, wtk= 0.02778, kpt= -0.3333 -0.4167 0.0000 (reduced coord) 0.06389 0.39363 0.43415 occupation numbers for kpt# 15 2.00000 0.00001 0.00000 kpt# 16, nband= 3, wtk= 0.05556, kpt= -0.2500 -0.4167 0.0833 (reduced coord) 0.08228 0.34728 0.41176 occupation numbers for kpt# 16 2.00000 0.00499 0.00000 kpt# 17, nband= 3, wtk= 0.05556, kpt= -0.1667 -0.4167 0.1667 (reduced coord) 0.11881 0.27746 0.39727 occupation numbers for kpt# 17 2.00000 1.58329 0.00001 kpt# 18, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.4167 0.2500 (reduced coord) 0.17266 0.22470 0.34683 occupation numbers for kpt# 18 2.00000 2.01926 0.00505 kpt# 19, nband= 3, wtk= 0.02778, kpt= -0.0833 0.1667 0.0000 (reduced coord) -0.08553 0.50523 0.61623 occupation numbers for kpt# 19 2.00000 0.00000 0.00000 kpt# 20, nband= 3, wtk= 0.02778, kpt= -0.1667 0.2500 0.0000 (reduced coord) -0.01011 0.36588 0.48635 occupation numbers for kpt# 20 2.00000 0.00116 0.00000 kpt# 21, nband= 3, wtk= 0.02778, kpt= -0.2500 0.3333 0.0000 (reduced coord) 0.10084 0.25990 0.38254 occupation numbers for kpt# 21 2.00000 2.11503 0.00010 kpt# 22, nband= 3, wtk= 0.02778, kpt= -0.3333 0.4167 0.0000 (reduced coord) 0.18766 0.24452 0.31211 occupation numbers for kpt# 22 2.00004 2.10836 0.07031 kpt# 23, nband= 3, wtk= 0.02778, kpt= -0.4167 0.5000 0.0000 (reduced coord) 0.15230 0.27343 0.41611 occupation numbers for kpt# 23 2.00000 1.77169 0.00000 kpt# 24, nband= 3, wtk= 0.05556, kpt= -0.3333 0.5000 0.0833 (reduced coord) 0.17011 0.28981 0.33257 occupation numbers for kpt# 24 2.00000 0.88119 0.00185 kpt# 25, nband= 3, wtk= 0.05556, kpt= -0.2500 0.5000 0.1667 (reduced coord) 0.20548 0.25920 0.32638 occupation numbers for kpt# 25 2.00123 2.12123 0.00010 kpt# 26, nband= 3, wtk= 0.00926, kpt= -0.0833 0.0000 0.0000 (reduced coord) -0.12368 0.67059 0.74833 occupation numbers for kpt# 26 2.00000 0.00000 0.00000 kpt# 27, nband= 3, wtk= 0.00926, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.06658 0.42197 0.70462 occupation numbers for kpt# 27 2.00000 0.00000 0.00000 kpt# 28, nband= 3, wtk= 0.00926, kpt= -0.4167 0.0000 0.0000 (reduced coord) 0.04568 0.21046 0.70579 occupation numbers for kpt# 28 2.00000 2.00276 0.00000 ,Min el dens= 2.6361E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.7082E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.4075E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.4075E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.76101568086266E-01 Hartree energy = 4.14314852736541E-03 XC energy = -8.14647728591584E-01 Ewald energy = -2.75204547539316E+00 PspCore energy = 3.88191335008533E-02 Loc. psp. energy= 9.82763278642001E-02 NL psp energy= 4.51193755874605E-01 >>>>> Internal E= -2.09815927013146E+00 -kT*entropy = -1.71326323429304E-04 >>>>>>>>> Etotal= -2.09833059645489E+00 Other information on the energy : Total energy(eV)= -5.70984806682483E+01 ; Band energy (Ha)= 3.7239045486E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.27981868E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.27981868E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.27981868E-07 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.2592E-02 GPa] - sigma(1 1)= 1.25916596E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.25916596E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.25916596E-02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 34 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 33. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789 R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789 R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789 Unit cell volume ucvol= 1.0974400E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 6.615 => boxcut(ratio)= 2.26154 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= 8.458196 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t43o_DS33_WFK P newkpt: treating 3 bands with npw= 85 for ikpt= 1 P newkpt: treating 3 bands with npw= 87 for ikpt= 2 P newkpt: treating 3 bands with npw= 87 for ikpt= 3 P newkpt: treating 3 bands with npw= 86 for ikpt= 4 P newkpt: treating 3 bands with npw= 86 for ikpt= 5 P newkpt: treating 3 bands with npw= 87 for ikpt= 6 P newkpt: treating 3 bands with npw= 87 for ikpt= 7 P newkpt: treating 3 bands with npw= 87 for ikpt= 8 P newkpt: treating 3 bands with npw= 88 for ikpt= 9 P newkpt: treating 3 bands with npw= 89 for ikpt= 10 P newkpt: treating 3 bands with npw= 88 for ikpt= 11 P newkpt: treating 3 bands with npw= 91 for ikpt= 12 P newkpt: treating 3 bands with npw= 90 for ikpt= 13 P newkpt: treating 3 bands with npw= 90 for ikpt= 14 P newkpt: treating 3 bands with npw= 88 for ikpt= 15 P newkpt: treating 3 bands with npw= 90 for ikpt= 16 P newkpt: treating 3 bands with npw= 90 for ikpt= 17 P newkpt: treating 3 bands with npw= 93 for ikpt= 18 P newkpt: treating 3 bands with npw= 89 for ikpt= 19 P newkpt: treating 3 bands with npw= 89 for ikpt= 20 P newkpt: treating 3 bands with npw= 90 for ikpt= 21 P newkpt: treating 3 bands with npw= 94 for ikpt= 22 P newkpt: treating 3 bands with npw= 92 for ikpt= 23 P newkpt: treating 3 bands with npw= 94 for ikpt= 24 P newkpt: treating 3 bands with npw= 92 for ikpt= 25 P newkpt: treating 3 bands with npw= 89 for ikpt= 26 P newkpt: treating 3 bands with npw= 89 for ikpt= 27 P newkpt: treating 3 bands with npw= 89 for ikpt= 28 setup2: Arith. and geom. avg. npw (full set) are 89.361 89.328 ================================================================================ BROYDEN STEP NUMBER 0 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0981853409830 -2.098E+00 1.736E-07 1.241E-03 0.000E+00 0.000E+00 ETOT 2 -2.0981859895685 -6.486E-07 8.623E-11 7.802E-05 0.000E+00 0.000E+00 ETOT 3 -2.0981860355150 -4.595E-08 2.257E-09 2.201E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.595E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.05108376E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.05108376E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.05108376E-04 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0974400000E+02 Bohr^3 lengths= 5.3740115370E+00 5.3740115370E+00 5.3740115370E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 0, total energy= -2.09818603551502E+00 Ha. BROYDEN STEP NUMBER 1 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0982830356838 -2.098E+00 2.431E-07 9.162E-05 0.000E+00 0.000E+00 ETOT 2 -2.0982830761220 -4.044E-08 3.438E-11 5.674E-06 0.000E+00 0.000E+00 ETOT 3 -2.0982830789279 -2.806E-09 8.175E-11 1.523E-07 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.806E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.21752819E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.21752819E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.21752819E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5760352903E+00 7.5760352903E+00 7.5760352903E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0870911889E+02 Bohr^3 lengths= 5.3570659283E+00 5.3570659283E+00 5.3570659283E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 1, total energy= -2.09828307892785E+00 Ha. BROYDEN STEP NUMBER 2 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0984190988907 -2.098E+00 2.220E-03 7.219E-04 0.000E+00 0.000E+00 ETOT 2 -2.0984194049692 -3.061E-07 2.150E-10 4.417E-05 0.000E+00 0.000E+00 ETOT 3 -2.0984194258696 -2.090E-08 5.920E-10 1.167E-06 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 2.090E-08 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13440078E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.13440078E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.13440078E-05 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.5089964029E+00 7.5089964029E+00 7.5089964029E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0584874119E+02 Bohr^3 lengths= 5.3096622764E+00 5.3096622764E+00 5.3096622764E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 2, total energy= -2.09841942586960E+00 Ha. BROYDEN STEP NUMBER 3 ------------------------------------------------------ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -2.0984218044316 -2.098E+00 1.318E-08 1.643E-05 0.000E+00 0.000E+00 ETOT 2 -2.0984218114596 -7.028E-09 8.212E-13 1.006E-06 0.000E+00 0.000E+00 ETOT 3 -2.0984218119358 -4.762E-10 1.355E-11 2.364E-08 0.000E+00 0.000E+00 At SCF step 3, etot is converged : for the second time, diff in etot= 4.762E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.94866323E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.94866323E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.94866323E-07 sigma(2 1)= 0.00000000E+00 Unit cell characteristics : acell= 7.4993301126E+00 7.4993301126E+00 7.4993301126E+00 rprim= 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 ucvol= 1.0544049165E+02 Bohr^3 lengths= 5.3028271770E+00 5.3028271770E+00 5.3028271770E+00 Bohr angles (23,13,12)= 60.00000000 60.00000000 60.00000000 degrees Cartesian coordinates (bohr) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms) 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 At the end of Broyden step 3, total energy= -2.09842181193579E+00 Ha. At Broyd/MD step 3, gradients are converged : max grad (force/stress) = 3.9487E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms) ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.6325E-12; max= 1.3548E-11 -0.0833 -0.1667 0.0000 1 2.96498E-12 kpt; spin; max resid(k); each band: 7.74E-13 2.96E-12 6.88E-14 -0.0833 -0.3333 0.0000 1 2.45599E-12 kpt; spin; max resid(k); each band: 1.79E-12 2.46E-12 1.23E-13 -0.1667 -0.2500 0.0000 1 2.65420E-12 kpt; spin; max resid(k); each band: 7.72E-13 2.65E-12 1.44E-12 -0.0833 -0.2500 0.0833 1 6.22728E-12 kpt; spin; max resid(k); each band: 3.24E-12 4.46E-12 6.23E-12 -0.0833 0.5000 0.0000 1 8.18218E-12 kpt; spin; max resid(k); each band: 4.33E-12 3.96E-12 8.18E-12 -0.1667 -0.4167 0.0000 1 9.39555E-12 kpt; spin; max resid(k); each band: 5.06E-12 3.96E-12 9.40E-12 -0.0833 -0.4167 0.0833 1 1.09668E-11 kpt; spin; max resid(k); each band: 3.37E-12 5.57E-12 1.10E-11 -0.2500 -0.3333 0.0000 1 7.49030E-12 kpt; spin; max resid(k); each band: 4.02E-12 2.27E-12 7.49E-12 -0.1667 -0.3333 0.0833 1 1.35481E-11 kpt; spin; max resid(k); each band: 2.62E-12 3.97E-12 1.35E-11 -0.0833 -0.3333 0.1667 1 7.29972E-12 kpt; spin; max resid(k); each band: 4.10E-12 5.40E-12 7.30E-12 -0.0833 0.3333 0.0000 1 5.57666E-12 kpt; spin; max resid(k); each band: 3.54E-12 5.57E-12 5.58E-12 -0.1667 0.4167 0.0000 1 7.16994E-12 kpt; spin; max resid(k); each band: 3.64E-12 7.04E-12 7.17E-12 -0.2500 0.5000 0.0000 1 7.08029E-12 kpt; spin; max resid(k); each band: 6.02E-12 4.42E-12 7.08E-12 -0.1667 0.5000 0.0833 1 1.10513E-11 kpt; spin; max resid(k); each band: 4.83E-12 4.06E-12 1.11E-11 -0.3333 -0.4167 0.0000 1 5.07419E-12 kpt; spin; max resid(k); each band: 5.00E-12 5.07E-12 4.00E-12 -0.2500 -0.4167 0.0833 1 9.12277E-12 kpt; spin; max resid(k); each band: 4.38E-12 1.90E-12 9.12E-12 -0.1667 -0.4167 0.1667 1 1.02177E-11 kpt; spin; max resid(k); each band: 2.66E-12 4.02E-12 1.02E-11 -0.0833 -0.4167 0.2500 1 7.02076E-12 kpt; spin; max resid(k); each band: 3.33E-12 6.01E-12 7.02E-12 -0.0833 0.1667 0.0000 1 4.80772E-12 kpt; spin; max resid(k); each band: 2.69E-12 4.02E-12 4.81E-12 -0.1667 0.2500 0.0000 1 6.85342E-12 kpt; spin; max resid(k); each band: 4.09E-12 5.39E-12 6.85E-12 -0.2500 0.3333 0.0000 1 7.33684E-12 kpt; spin; max resid(k); each band: 4.29E-12 5.70E-12 7.34E-12 -0.3333 0.4167 0.0000 1 6.56251E-12 kpt; spin; max resid(k); each band: 4.58E-12 3.78E-12 6.56E-12 -0.4167 0.5000 0.0000 1 5.73127E-12 kpt; spin; max resid(k); each band: 4.47E-12 5.73E-12 3.23E-12 -0.3333 0.5000 0.0833 1 5.58995E-12 kpt; spin; max resid(k); each band: 4.50E-12 5.59E-12 4.92E-12 -0.2500 0.5000 0.1667 1 6.16092E-12 kpt; spin; max resid(k); each band: 3.31E-12 1.66E-12 6.16E-12 -0.0833 0.0000 0.0000 1 1.75536E-12 kpt; spin; max resid(k); each band: 6.13E-13 1.05E-12 1.76E-12 -0.2500 0.0000 0.0000 1 2.63159E-12 kpt; spin; max resid(k); each band: 1.63E-12 2.63E-12 1.53E-12 -0.4167 0.0000 0.0000 1 1.05912E-11 kpt; spin; max resid(k); each band: 2.17E-12 2.29E-12 1.06E-11 reduced coordinates (array xred) for 1 atoms 0.000000000000 0.000000000000 0.000000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.499330112608 7.499330112608 7.499330112608 bohr = 3.968474591858 3.968474591858 3.968474591858 angstroms Fermi (or HOMO) energy (hartree) = 0.29124 Average Vxc (hartree)= -0.34993 Eigenvalues (hartree) for nkpt= 28 k points: kpt# 1, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord) -0.10469 0.58828 0.67052 occupation numbers for kpt# 1 2.00000 0.00000 0.00000 kpt# 2, nband= 3, wtk= 0.02778, kpt= -0.0833 -0.3333 0.0000 (reduced coord) -0.02905 0.35171 0.63921 occupation numbers for kpt# 2 2.00000 0.00349 0.00000 kpt# 3, nband= 3, wtk= 0.02778, kpt= -0.1667 -0.2500 0.0000 (reduced coord) -0.06672 0.51967 0.60615 occupation numbers for kpt# 3 2.00000 0.00000 0.00000 kpt# 4, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.2500 0.0833 (reduced coord) -0.04785 0.43537 0.55121 occupation numbers for kpt# 4 2.00000 0.00000 0.00000 kpt# 5, nband= 3, wtk= 0.02778, kpt= -0.0833 0.5000 0.0000 (reduced coord) 0.10033 0.15632 0.63191 occupation numbers for kpt# 5 2.00000 2.00006 0.00000 kpt# 6, nband= 3, wtk= 0.02778, kpt= -0.1667 -0.4167 0.0000 (reduced coord) 0.02695 0.29860 0.56726 occupation numbers for kpt# 6 2.00000 0.55094 0.00000 kpt# 7, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.4167 0.0833 (reduced coord) 0.06391 0.22775 0.54860 occupation numbers for kpt# 7 2.00000 2.09898 0.00000 kpt# 8, nband= 3, wtk= 0.02778, kpt= -0.2500 -0.3333 0.0000 (reduced coord) -0.01034 0.46716 0.53338 occupation numbers for kpt# 8 2.00000 0.00000 0.00000 kpt# 9, nband= 3, wtk= 0.05556, kpt= -0.1667 -0.3333 0.0833 (reduced coord) 0.00834 0.38265 0.49958 occupation numbers for kpt# 9 2.00000 0.00237 0.00000 kpt# 10, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.3333 0.1667 (reduced coord) 0.04548 0.31258 0.43413 occupation numbers for kpt# 10 2.00000 0.17260 0.00001 kpt# 11, nband= 3, wtk= 0.02778, kpt= -0.0833 0.3333 0.0000 (reduced coord) 0.00836 0.28132 0.59826 occupation numbers for kpt# 11 2.00000 1.27471 0.00000 kpt# 12, nband= 3, wtk= 0.02778, kpt= -0.1667 0.4167 0.0000 (reduced coord) 0.11849 0.17418 0.49940 occupation numbers for kpt# 12 2.00000 2.00077 0.00000 kpt# 13, nband= 3, wtk= 0.02778, kpt= -0.2500 0.5000 0.0000 (reduced coord) 0.10030 0.26277 0.43021 occupation numbers for kpt# 13 2.00000 1.92909 0.00001 kpt# 14, nband= 3, wtk= 0.05556, kpt= -0.1667 0.5000 0.0833 (reduced coord) 0.13634 0.19215 0.46366 occupation numbers for kpt# 14 2.00000 2.00643 0.00000 kpt# 15, nband= 3, wtk= 0.02778, kpt= -0.3333 -0.4167 0.0000 (reduced coord) 0.06367 0.39321 0.43371 occupation numbers for kpt# 15 2.00000 0.00102 0.00001 kpt# 16, nband= 3, wtk= 0.05556, kpt= -0.2500 -0.4167 0.0833 (reduced coord) 0.08205 0.34690 0.41133 occupation numbers for kpt# 16 2.00000 0.00169 0.00015 kpt# 17, nband= 3, wtk= 0.05556, kpt= -0.1667 -0.4167 0.1667 (reduced coord) 0.11855 0.27712 0.39685 occupation numbers for kpt# 17 2.00000 1.45298 0.00072 kpt# 18, nband= 3, wtk= 0.05556, kpt= -0.0833 -0.4167 0.2500 (reduced coord) 0.17238 0.22438 0.34641 occupation numbers for kpt# 18 2.00061 2.08421 0.00151 kpt# 19, nband= 3, wtk= 0.02778, kpt= -0.0833 0.1667 0.0000 (reduced coord) -0.08567 0.50475 0.61566 occupation numbers for kpt# 19 2.00000 0.00000 0.00000 kpt# 20, nband= 3, wtk= 0.02778, kpt= -0.1667 0.2500 0.0000 (reduced coord) -0.01029 0.36548 0.48585 occupation numbers for kpt# 20 2.00000 0.00512 0.00000 kpt# 21, nband= 3, wtk= 0.02778, kpt= -0.2500 0.3333 0.0000 (reduced coord) 0.10059 0.25956 0.38210 occupation numbers for kpt# 21 2.00000 1.99750 0.00246 kpt# 22, nband= 3, wtk= 0.02778, kpt= -0.3333 0.4167 0.0000 (reduced coord) 0.18737 0.24420 0.31170 occupation numbers for kpt# 22 2.00383 2.14054 0.18904 kpt# 23, nband= 3, wtk= 0.02778, kpt= -0.4167 0.5000 0.0000 (reduced coord) 0.15202 0.27306 0.41569 occupation numbers for kpt# 23 2.00003 1.61215 0.00008 kpt# 24, nband= 3, wtk= 0.05556, kpt= -0.3333 0.5000 0.0833 (reduced coord) 0.16983 0.28946 0.33217 occupation numbers for kpt# 24 2.00043 0.91730 0.00628 kpt# 25, nband= 3, wtk= 0.05556, kpt= -0.2500 0.5000 0.1667 (reduced coord) 0.20518 0.25887 0.32600 occupation numbers for kpt# 25 2.02233 2.01025 0.02681 kpt# 26, nband= 3, wtk= 0.00926, kpt= -0.0833 0.0000 0.0000 (reduced coord) -0.12379 0.67002 0.74772 occupation numbers for kpt# 26 2.00000 0.00000 0.00000 kpt# 27, nband= 3, wtk= 0.00926, kpt= -0.2500 0.0000 0.0000 (reduced coord) -0.06673 0.42153 0.70400 occupation numbers for kpt# 27 2.00000 0.00004 0.00000 kpt# 28, nband= 3, wtk= 0.00926, kpt= -0.4167 0.0000 0.0000 (reduced coord) 0.04546 0.21014 0.70516 occupation numbers for kpt# 28 2.00000 2.03344 0.00000 ,Min el dens= 2.6425E-03 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next min= 4.7155E-03 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 ,Max el dens= 3.4038E-02 el/bohr^3 at reduced coord. 0.8000 0.8667 0.8667 , next max= 3.4038E-02 el/bohr^3 at reduced coord. 0.4667 0.8667 0.8667 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.75744370917323E-01 Hartree energy = 4.12655474178070E-03 XC energy = -8.14400427768738E-01 Ewald energy = -2.75116297372028E+00 PspCore energy = 3.87818009427280E-02 Loc. psp. energy= 9.76863272184990E-02 NL psp energy= 4.51273174064855E-01 >>>>> Internal E= -2.09795117360384E+00 -kT*entropy = -4.70638331953749E-04 >>>>>>>>> Etotal= -2.09842181193579E+00 Other information on the energy : Total energy(eV)= -5.71009627677715E+01 ; Band energy (Ha)= 3.7181407632E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.94866323E-07 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.94866323E-07 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.94866323E-07 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.1617E-02 GPa] - sigma(1 1)= 1.16173668E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.16173668E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.16173668E-02 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell11 7.5584161305E+00 7.5584161305E+00 7.5584161305E+00 Bohr acell12 7.5587576520E+00 7.5587576520E+00 7.5587576520E+00 Bohr acell13 7.5587576317E+00 7.5587576317E+00 7.5587576317E+00 Bohr acell14 7.5587588279E+00 7.5587588279E+00 7.5587588279E+00 Bohr acell21 7.5054571180E+00 7.5054571180E+00 7.5054571180E+00 Bohr acell22 7.5056242059E+00 7.5056242059E+00 7.5056242059E+00 Bohr acell23 7.5017851460E+00 7.5017851460E+00 7.5017851460E+00 Bohr acell24 7.5041035315E+00 7.5041035315E+00 7.5041035315E+00 Bohr acell31 7.4962971780E+00 7.4962971780E+00 7.4962971780E+00 Bohr acell32 7.4956819548E+00 7.4956819548E+00 7.4956819548E+00 Bohr acell33 7.4969252936E+00 7.4969252936E+00 7.4969252936E+00 Bohr acell34 7.4993301126E+00 7.4993301126E+00 7.4993301126E+00 Bohr amu 2.69815390E+01 dilatmx 1.05000000E+00 ecut 6.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree etotal11 -2.0916027790E+00 etotal12 -2.0931968906E+00 etotal13 -2.0947909992E+00 etotal14 -2.0963851177E+00 etotal21 -2.0969713557E+00 etotal22 -2.0975525286E+00 etotal23 -2.0978233735E+00 etotal24 -2.0979980154E+00 etotal31 -2.0983520915E+00 etotal32 -2.0983215374E+00 etotal33 -2.0983305965E+00 etotal34 -2.0984218119E+00 fcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart22 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart23 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart24 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart31 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart33 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart34 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 getwfk -1 ionmov 3 jdtset 11 12 13 14 21 22 23 24 31 32 33 34 kpt11 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt12 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt13 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt14 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 kpt21 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kpt22 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kpt23 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kpt24 -1.25000000E-01 -2.50000000E-01 0.00000000E+00 -1.25000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 -3.75000000E-01 0.00000000E+00 -1.25000000E-01 -3.75000000E-01 1.25000000E-01 -1.25000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.75000000E-01 0.00000000E+00 -3.75000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 1.25000000E-01 -1.25000000E-01 0.00000000E+00 0.00000000E+00 -3.75000000E-01 0.00000000E+00 0.00000000E+00 kpt31 -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -8.33333333E-02 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -2.50000000E-01 0.00000000E+00 -8.33333333E-02 -2.50000000E-01 8.33333333E-02 -8.33333333E-02 5.00000000E-01 0.00000000E+00 -1.66666667E-01 -4.16666667E-01 0.00000000E+00 -8.33333333E-02 -4.16666667E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -3.33333333E-01 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 1.66666667E-01 -8.33333333E-02 3.33333333E-01 0.00000000E+00 -1.66666667E-01 4.16666667E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.66666667E-01 5.00000000E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 0.00000000E+00 -2.50000000E-01 -4.16666667E-01 8.33333333E-02 -1.66666667E-01 -4.16666667E-01 1.66666667E-01 -8.33333333E-02 -4.16666667E-01 2.50000000E-01 -8.33333333E-02 1.66666667E-01 0.00000000E+00 -1.66666667E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 4.16666667E-01 0.00000000E+00 -4.16666667E-01 5.00000000E-01 0.00000000E+00 -3.33333333E-01 5.00000000E-01 8.33333333E-02 -2.50000000E-01 5.00000000E-01 1.66666667E-01 -8.33333333E-02 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -4.16666667E-01 0.00000000E+00 0.00000000E+00 kpt32 -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -8.33333333E-02 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -2.50000000E-01 0.00000000E+00 -8.33333333E-02 -2.50000000E-01 8.33333333E-02 -8.33333333E-02 5.00000000E-01 0.00000000E+00 -1.66666667E-01 -4.16666667E-01 0.00000000E+00 -8.33333333E-02 -4.16666667E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -3.33333333E-01 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 1.66666667E-01 -8.33333333E-02 3.33333333E-01 0.00000000E+00 -1.66666667E-01 4.16666667E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.66666667E-01 5.00000000E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 0.00000000E+00 -2.50000000E-01 -4.16666667E-01 8.33333333E-02 -1.66666667E-01 -4.16666667E-01 1.66666667E-01 -8.33333333E-02 -4.16666667E-01 2.50000000E-01 -8.33333333E-02 1.66666667E-01 0.00000000E+00 -1.66666667E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 4.16666667E-01 0.00000000E+00 -4.16666667E-01 5.00000000E-01 0.00000000E+00 -3.33333333E-01 5.00000000E-01 8.33333333E-02 -2.50000000E-01 5.00000000E-01 1.66666667E-01 -8.33333333E-02 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -4.16666667E-01 0.00000000E+00 0.00000000E+00 kpt33 -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -8.33333333E-02 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -2.50000000E-01 0.00000000E+00 -8.33333333E-02 -2.50000000E-01 8.33333333E-02 -8.33333333E-02 5.00000000E-01 0.00000000E+00 -1.66666667E-01 -4.16666667E-01 0.00000000E+00 -8.33333333E-02 -4.16666667E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -3.33333333E-01 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 1.66666667E-01 -8.33333333E-02 3.33333333E-01 0.00000000E+00 -1.66666667E-01 4.16666667E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.66666667E-01 5.00000000E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 0.00000000E+00 -2.50000000E-01 -4.16666667E-01 8.33333333E-02 -1.66666667E-01 -4.16666667E-01 1.66666667E-01 -8.33333333E-02 -4.16666667E-01 2.50000000E-01 -8.33333333E-02 1.66666667E-01 0.00000000E+00 -1.66666667E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 4.16666667E-01 0.00000000E+00 -4.16666667E-01 5.00000000E-01 0.00000000E+00 -3.33333333E-01 5.00000000E-01 8.33333333E-02 -2.50000000E-01 5.00000000E-01 1.66666667E-01 -8.33333333E-02 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -4.16666667E-01 0.00000000E+00 0.00000000E+00 kpt34 -8.33333333E-02 -1.66666667E-01 0.00000000E+00 -8.33333333E-02 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -2.50000000E-01 0.00000000E+00 -8.33333333E-02 -2.50000000E-01 8.33333333E-02 -8.33333333E-02 5.00000000E-01 0.00000000E+00 -1.66666667E-01 -4.16666667E-01 0.00000000E+00 -8.33333333E-02 -4.16666667E-01 8.33333333E-02 -2.50000000E-01 -3.33333333E-01 0.00000000E+00 -1.66666667E-01 -3.33333333E-01 8.33333333E-02 -8.33333333E-02 -3.33333333E-01 1.66666667E-01 -8.33333333E-02 3.33333333E-01 0.00000000E+00 -1.66666667E-01 4.16666667E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 0.00000000E+00 -1.66666667E-01 5.00000000E-01 8.33333333E-02 -3.33333333E-01 -4.16666667E-01 0.00000000E+00 -2.50000000E-01 -4.16666667E-01 8.33333333E-02 -1.66666667E-01 -4.16666667E-01 1.66666667E-01 -8.33333333E-02 -4.16666667E-01 2.50000000E-01 -8.33333333E-02 1.66666667E-01 0.00000000E+00 -1.66666667E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 3.33333333E-01 0.00000000E+00 -3.33333333E-01 4.16666667E-01 0.00000000E+00 -4.16666667E-01 5.00000000E-01 0.00000000E+00 -3.33333333E-01 5.00000000E-01 8.33333333E-02 -2.50000000E-01 5.00000000E-01 1.66666667E-01 -8.33333333E-02 0.00000000E+00 0.00000000E+00 -2.50000000E-01 0.00000000E+00 0.00000000E+00 -4.16666667E-01 0.00000000E+00 0.00000000E+00 kptrlen11 1.52000000E+01 kptrlen12 1.52000000E+01 kptrlen13 1.52000000E+01 kptrlen14 1.52000000E+01 kptrlen21 3.04000000E+01 kptrlen22 3.04000000E+01 kptrlen23 3.04000000E+01 kptrlen24 3.04000000E+01 kptrlen31 4.56000000E+01 kptrlen32 4.56000000E+01 kptrlen33 4.56000000E+01 kptrlen34 4.56000000E+01 kptopt 1 kptrlatt11 2 -2 2 -2 2 2 -2 -2 2 kptrlatt12 2 -2 2 -2 2 2 -2 -2 2 kptrlatt13 2 -2 2 -2 2 2 -2 -2 2 kptrlatt14 2 -2 2 -2 2 2 -2 -2 2 kptrlatt21 4 -4 4 -4 4 4 -4 -4 4 kptrlatt22 4 -4 4 -4 4 4 -4 -4 4 kptrlatt23 4 -4 4 -4 4 4 -4 -4 4 kptrlatt24 4 -4 4 -4 4 4 -4 -4 4 kptrlatt31 6 -6 6 -6 6 6 -6 -6 6 kptrlatt32 6 -6 6 -6 6 6 -6 -6 6 kptrlatt33 6 -6 6 -6 6 6 -6 -6 6 kptrlatt34 6 -6 6 -6 6 6 -6 -6 6 P mkmem11 2 P mkmem12 2 P mkmem13 2 P mkmem14 2 P mkmem21 10 P mkmem22 10 P mkmem23 10 P mkmem24 10 P mkmem31 28 P mkmem32 28 P mkmem33 28 P mkmem34 28 natom 1 nband11 3 nband12 3 nband13 3 nband14 3 nband21 3 nband22 3 nband23 3 nband24 3 nband31 3 nband32 3 nband33 3 nband34 3 ndtset 12 ngfft 15 15 15 nkpt11 2 nkpt12 2 nkpt13 2 nkpt14 2 nkpt21 10 nkpt22 10 nkpt23 10 nkpt24 10 nkpt31 28 nkpt32 28 nkpt33 28 nkpt34 28 nstep 10 nsym 48 ntime 10 ntypat 1 occ11 2.000000 1.333333 0.000000 2.000000 0.000000 0.000000 occ12 2.000000 1.333333 0.000000 2.000000 0.000000 0.000000 occ13 2.000000 1.333333 0.000000 2.000000 0.000000 0.000000 occ14 2.000000 1.333331 0.000001 2.000000 0.000004 0.000000 occ21 2.000000 0.000000 0.000000 2.000000 2.000000 0.000000 2.000000 0.000000 0.000000 2.000000 0.985601 0.000000 2.000000 0.000000 0.000000 2.000000 2.000000 0.000000 2.000000 0.028797 0.000000 2.000000 2.000000 0.000000 2.000000 0.000000 0.000000 2.000000 2.000002 0.000000 occ22 2.000000 0.000000 0.000000 2.000000 2.000000 0.000000 2.000000 0.000000 0.000000 2.000000 0.844595 0.000000 2.000000 0.000000 0.000000 2.000000 2.000001 0.000000 2.000000 0.222607 0.000001 2.000000 2.034517 0.001101 2.000000 0.000000 0.000000 2.000000 2.050899 0.000000 occ23 2.000000 0.000000 0.000000 2.000000 2.000002 0.000000 2.000000 0.000000 0.000000 2.000000 0.687948 0.000000 2.000000 0.000478 0.000000 2.000000 2.004439 0.000069 2.000000 0.278587 0.000519 2.000001 2.141482 0.005259 2.000000 0.000000 0.000000 2.000000 2.139571 0.000000 occ24 2.000000 0.000000 0.000000 2.000000 2.001045 0.000000 2.000000 0.000148 0.000000 2.000000 0.699211 0.000000 2.000000 0.003893 0.000000 2.000001 2.047819 0.001830 2.000001 0.370818 0.004002 2.000710 2.077450 0.001106 2.000000 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0.004989 0.000000 2.000000 1.583289 0.000006 2.000001 2.019265 0.005050 2.000000 0.000000 0.000000 2.000000 0.001163 0.000000 2.000000 2.115030 0.000105 2.000042 2.108359 0.070315 2.000000 1.771690 0.000000 2.000001 0.881192 0.001850 2.001233 2.121226 0.000098 2.000000 0.000000 0.000000 2.000000 0.000000 0.000000 2.000000 2.002755 0.000000 occ34 2.000000 0.000000 0.000000 2.000000 0.003486 0.000000 2.000000 0.000000 0.000000 2.000000 0.000005 0.000000 2.000000 2.000060 0.000000 2.000000 0.550944 0.000000 2.000000 2.098985 0.000000 2.000000 0.000000 0.000000 2.000000 0.002373 0.000000 2.000000 0.172600 0.000006 2.000000 1.274707 0.000000 2.000000 2.000769 0.000000 2.000000 1.929088 0.000011 2.000002 2.006434 0.000000 2.000000 0.001017 0.000006 2.000000 0.001694 0.000145 2.000000 1.452984 0.000721 2.000606 2.084209 0.001509 2.000000 0.000000 0.000000 2.000000 0.005124 0.000000 2.000000 1.997500 0.002463 2.003826 2.140538 0.189035 2.000030 1.612146 0.000083 2.000430 0.917299 0.006280 2.022329 2.010250 0.026810 2.000000 0.000000 0.000000 2.000000 0.000038 0.000000 2.000000 2.033439 0.000000 occopt 4 optcell 1 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01 spgroup 225 strten11 -3.7590453127E-07 -3.7590453127E-07 -3.7590453127E-07 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten12 8.8355103264E-09 8.8355103263E-09 8.8355103264E-09 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten13 8.8084457463E-09 8.8084457463E-09 8.8084457464E-09 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten14 8.6073286155E-09 8.6073286155E-09 8.6073286154E-09 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten21 -2.8643282284E-08 -2.8643282284E-08 -2.8643282284E-08 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten22 -1.5721824980E-08 -1.5721824980E-08 -1.5721824980E-08 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten23 4.3503037818E-08 4.3503037818E-08 4.3503037818E-08 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten24 1.6818096949E-08 1.6818096949E-08 1.6818096949E-08 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten31 4.3579708134E-07 4.3579708134E-07 4.3579708134E-07 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten32 4.4691863641E-07 4.4691863641E-07 4.4691863641E-07 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten33 4.2798186818E-07 4.2798186818E-07 4.2798186818E-07 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten34 3.9486632275E-07 3.9486632275E-07 3.9486632275E-07 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1 0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0 0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1 0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1 0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 toldfe 1.00000000E-06 Hartree tsmear11 1.00000000E-02 Hartree tsmear12 2.00000000E-02 Hartree tsmear13 3.00000000E-02 Hartree tsmear14 4.00000000E-02 Hartree tsmear21 1.00000000E-02 Hartree tsmear22 2.00000000E-02 Hartree tsmear23 3.00000000E-02 Hartree tsmear24 4.00000000E-02 Hartree tsmear31 1.00000000E-02 Hartree tsmear32 2.00000000E-02 Hartree tsmear33 3.00000000E-02 Hartree tsmear34 4.00000000E-02 Hartree typat 1 wtk11 0.75000 0.25000 wtk12 0.75000 0.25000 wtk13 0.75000 0.25000 wtk14 0.75000 0.25000 wtk21 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 wtk22 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 wtk23 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 wtk24 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375 0.09375 0.18750 0.03125 0.03125 wtk31 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.02778 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.05556 0.02778 0.02778 0.02778 0.02778 0.02778 0.05556 0.05556 0.00926 0.00926 0.00926 wtk32 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.02778 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.05556 0.02778 0.02778 0.02778 0.02778 0.02778 0.05556 0.05556 0.00926 0.00926 0.00926 wtk33 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.02778 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.05556 0.02778 0.02778 0.02778 0.02778 0.02778 0.05556 0.05556 0.00926 0.00926 0.00926 wtk34 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.02778 0.02778 0.02778 0.05556 0.02778 0.05556 0.05556 0.05556 0.02778 0.02778 0.02778 0.02778 0.02778 0.05556 0.05556 0.00926 0.00926 0.00926 znucl 13.00000 ================================================================================ - Total cpu time (s,m,h): 56.8 0.95 0.016 - Total wall clock time (s,m,h): 57.1 0.95 0.016 - For major independent code sections, cpu and wall times (sec), - as well as % of the total time and number of calls - routine cpu % wall % number of calls - (-1=no count) - fourwf(pot) 31.580 55.6 31.702 55.5 42191 - nonlop(apply) 3.860 6.8 3.894 6.8 42191 - invars2 2.650 4.7 2.674 4.7 12 - projbd 2.000 3.5 2.117 3.7 65218 - fourwf(den) 1.790 3.2 1.785 3.1 4044 - getghc-other 1.680 3.0 1.624 2.8 -1 - vtowfk(ssdiag) 1.550 2.7 1.642 2.9 -1 - vtorho(4)-mkrho- 1.190 2.1 1.222 2.1 286 - abinit(2) 0.920 1.6 0.927 1.6 1 - status 0.740 1.3 0.712 1.2 40817 - vtorho-kpt loop 0.680 1.2 0.693 1.2 143 - nonlop(forces) 0.640 1.1 0.562 1.0 5754 - pspini 0.540 1.0 0.556 1.0 12 - forces 0.540 1.0 0.501 0.9 143 - vtowfk(contrib) 0.480 0.8 0.510 0.9 1918 - fourdp 0.430 0.8 0.417 0.7 773 - timing timab 0.400 0.7 0.386 0.7 9 - vtowfk (1) 0.320 0.6 0.331 0.6 1918 - 48 others 1.260 2.2 1.313 2.3 - subtotal 53.250 93.8 53.568 93.8 ================================================================================ Calculation completed. .Delivered 47 WARNINGs and 59 COMMENTs to log file. +Overall time at end (sec) : cpu= 56.8 wall= 57.1