.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/t12.in - output file -> t12.out - root for input files -> t12i - root for output files -> t12o DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 4 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 5 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 6 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 6. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 7 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 7. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 8 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 8. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 9 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 9. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 10 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 10. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 11 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 12 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 13 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 13. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 14 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 14. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 15 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 15. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 16 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 16. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 17 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 17. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 18 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 18. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 19 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 19. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 20 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 20. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ DATASET 21 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 21. intxc = 0 ionmov = 0 iscf = 5 ixc = 1 lmnmax = 1 lnmax = 1 mband = 1 mffmem = 1 P mgfft = 30 mkmem = 1 mpssoang= 1 mpw = 752 mqgrid = 3001 natom = 2 nfft = 27000 nkpt = 1 nloalg = 4 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1 ================================================================================ P This job should need less than 6.011 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes. ================================================================================ -outvars: echo values of preprocessed input variables -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 1.00000000E+01 Hartree getwfk -1 istwfk 2 jdtset 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 P mkmem 1 natom 2 nband 1 ndtset 21 ngfft 30 30 30 nkpt 1 nstep 10 nsym 16 ntypat 1 occ 2.000000 spgroup 123 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 toldfe 1.00000000E-06 Hartree typat 1 1 xangst1 -2.6458860540E-01 0.0000000000E+00 0.0000000000E+00 2.6458860540E-01 0.0000000000E+00 0.0000000000E+00 xangst2 -2.7781803567E-01 0.0000000000E+00 0.0000000000E+00 2.7781803567E-01 0.0000000000E+00 0.0000000000E+00 xangst3 -2.9104746594E-01 0.0000000000E+00 0.0000000000E+00 2.9104746594E-01 0.0000000000E+00 0.0000000000E+00 xangst4 -3.0427689621E-01 0.0000000000E+00 0.0000000000E+00 3.0427689621E-01 0.0000000000E+00 0.0000000000E+00 xangst5 -3.1750632648E-01 0.0000000000E+00 0.0000000000E+00 3.1750632648E-01 0.0000000000E+00 0.0000000000E+00 xangst6 -3.3073575675E-01 0.0000000000E+00 0.0000000000E+00 3.3073575675E-01 0.0000000000E+00 0.0000000000E+00 xangst7 -3.4396518702E-01 0.0000000000E+00 0.0000000000E+00 3.4396518702E-01 0.0000000000E+00 0.0000000000E+00 xangst8 -3.5719461729E-01 0.0000000000E+00 0.0000000000E+00 3.5719461729E-01 0.0000000000E+00 0.0000000000E+00 xangst9 -3.7042404756E-01 0.0000000000E+00 0.0000000000E+00 3.7042404756E-01 0.0000000000E+00 0.0000000000E+00 xangst10 -3.8365347783E-01 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-8.7500000000E-01 0.0000000000E+00 0.0000000000E+00 8.7500000000E-01 0.0000000000E+00 0.0000000000E+00 xcart17 -9.0000000000E-01 0.0000000000E+00 0.0000000000E+00 9.0000000000E-01 0.0000000000E+00 0.0000000000E+00 xcart18 -9.2500000000E-01 0.0000000000E+00 0.0000000000E+00 9.2500000000E-01 0.0000000000E+00 0.0000000000E+00 xcart19 -9.5000000000E-01 0.0000000000E+00 0.0000000000E+00 9.5000000000E-01 0.0000000000E+00 0.0000000000E+00 xcart20 -9.7500000000E-01 0.0000000000E+00 0.0000000000E+00 9.7500000000E-01 0.0000000000E+00 0.0000000000E+00 xcart21 -1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 xred1 -5.0000000000E-02 0.0000000000E+00 0.0000000000E+00 5.0000000000E-02 0.0000000000E+00 0.0000000000E+00 xred2 -5.2500000000E-02 0.0000000000E+00 0.0000000000E+00 5.2500000000E-02 0.0000000000E+00 0.0000000000E+00 xred3 -5.5000000000E-02 0.0000000000E+00 0.0000000000E+00 5.5000000000E-02 0.0000000000E+00 0.0000000000E+00 xred4 -5.7500000000E-02 0.0000000000E+00 0.0000000000E+00 5.7500000000E-02 0.0000000000E+00 0.0000000000E+00 xred5 -6.0000000000E-02 0.0000000000E+00 0.0000000000E+00 6.0000000000E-02 0.0000000000E+00 0.0000000000E+00 xred6 -6.2500000000E-02 0.0000000000E+00 0.0000000000E+00 6.2500000000E-02 0.0000000000E+00 0.0000000000E+00 xred7 -6.5000000000E-02 0.0000000000E+00 0.0000000000E+00 6.5000000000E-02 0.0000000000E+00 0.0000000000E+00 xred8 -6.7500000000E-02 0.0000000000E+00 0.0000000000E+00 6.7500000000E-02 0.0000000000E+00 0.0000000000E+00 xred9 -7.0000000000E-02 0.0000000000E+00 0.0000000000E+00 7.0000000000E-02 0.0000000000E+00 0.0000000000E+00 xred10 -7.2500000000E-02 0.0000000000E+00 0.0000000000E+00 7.2500000000E-02 0.0000000000E+00 0.0000000000E+00 xred11 -7.5000000000E-02 0.0000000000E+00 0.0000000000E+00 7.5000000000E-02 0.0000000000E+00 0.0000000000E+00 xred12 -7.7500000000E-02 0.0000000000E+00 0.0000000000E+00 7.7500000000E-02 0.0000000000E+00 0.0000000000E+00 xred13 -8.0000000000E-02 0.0000000000E+00 0.0000000000E+00 8.0000000000E-02 0.0000000000E+00 0.0000000000E+00 xred14 -8.2500000000E-02 0.0000000000E+00 0.0000000000E+00 8.2500000000E-02 0.0000000000E+00 0.0000000000E+00 xred15 -8.5000000000E-02 0.0000000000E+00 0.0000000000E+00 8.5000000000E-02 0.0000000000E+00 0.0000000000E+00 xred16 -8.7500000000E-02 0.0000000000E+00 0.0000000000E+00 8.7500000000E-02 0.0000000000E+00 0.0000000000E+00 xred17 -9.0000000000E-02 0.0000000000E+00 0.0000000000E+00 9.0000000000E-02 0.0000000000E+00 0.0000000000E+00 xred18 -9.2500000000E-02 0.0000000000E+00 0.0000000000E+00 9.2500000000E-02 0.0000000000E+00 0.0000000000E+00 xred19 -9.5000000000E-02 0.0000000000E+00 0.0000000000E+00 9.5000000000E-02 0.0000000000E+00 0.0000000000E+00 xred20 -9.7500000000E-02 0.0000000000E+00 0.0000000000E+00 9.7500000000E-02 0.0000000000E+00 0.0000000000E+00 xred21 -1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. chkinp: Checking input parameters for consistency, jdtset= 5. chkinp: Checking input parameters for consistency, jdtset= 6. chkinp: Checking input parameters for consistency, jdtset= 7. chkinp: Checking input parameters for consistency, jdtset= 8. chkinp: Checking input parameters for consistency, jdtset= 9. chkinp: Checking input parameters for consistency, jdtset=10. 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=15. chkinp: Checking input parameters for consistency, jdtset=16. chkinp: Checking input parameters for consistency, jdtset=17. chkinp: Checking input parameters for consistency, jdtset=18. chkinp: Checking input parameters for consistency, jdtset=19. chkinp: Checking input parameters for consistency, jdtset=20. chkinp: Checking input parameters for consistency, jdtset=21. ================================================================================ == DATASET 1 ================================================================== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 --- 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/01h.pspgth - pspatm: opening atomic psp file /home/gonze/ABINIT/ABINITv5.2.0/abinit-release--gonze2--5.2.0/tests/Psps_for_tests/01h.pspgth Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996 1.00000 1.00000 960508 znucl, zion, pspdat 2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well rloc= 0.2000000 cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000 rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000 rrp= 0.0000000; h1p= 0.0000000 - Local part computed in reciprocal space. pspatm : COMMENT - the projectors are not normalized, so that the KB energies are not consistent with definition in PRB44, 8503 (1991). However, this does not influence the results obtained hereafter. pspatm: epsatm= -0.00480358 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed -1.92143215E-02 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0303680572904 -1.030E+00 2.702E-06 1.459E+01 3.481E-01 3.481E-01 ETOT 2 -1.0360024213887 -5.634E-03 2.151E-10 2.455E+00 2.037E-02 3.685E-01 ETOT 3 -1.0368092114367 -8.068E-04 3.669E-06 3.792E-01 1.182E-02 3.803E-01 ETOT 4 -1.0368188662105 -9.655E-06 1.235E-08 1.062E-01 1.937E-05 3.803E-01 ETOT 5 -1.0368223611615 -3.495E-06 2.149E-08 4.751E-04 1.681E-04 3.801E-01 ETOT 6 -1.0368223886991 -2.754E-08 9.582E-11 6.301E-05 4.573E-05 3.801E-01 ETOT 7 -1.0368223891161 -4.170E-10 1.581E-13 2.640E-06 2.124E-06 3.801E-01 At SCF step 7, etot is converged : for the second time, diff in etot= 4.170E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.65642115E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.46931542E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.46931542E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.5812E-13; max= 1.5812E-13 0.0000 0.0000 0.0000 1 1.58122E-13 kpt; spin; max resid(k); each band: 1.58E-13 reduced coordinates (array xred) for 2 atoms -0.050000000000 0.000000000000 0.000000000000 0.050000000000 0.000000000000 0.000000000000 rms dE/dt= 2.1948E+00; max dE/dt= 3.8015E+00; dE/dt below (all hartree) 1 3.801470224127 0.000000000000 0.000000000000 2 -3.801470224127 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.26458860540000 0.00000000000000 0.00000000000000 2 0.26458860540000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.38014702241274 0.00000000000000 0.00000000000000 2 0.38014702241274 0.00000000000000 0.00000000000000 frms,max,avg= 2.1947799E-01 3.8014702E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -19.54794458696512 0.00000000000000 0.00000000000000 2 19.54794458696512 0.00000000000000 0.00000000000000 frms,max,avg= 1.1286011E+01 1.9547945E+01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.40726 Average Vxc (hartree)= -0.06566 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.40726 ,Min el dens= 1.2047E-11 el/bohr^3 at reduced coord. 0.3667 0.4333 0.4333 , next min= 1.2047E-11 el/bohr^3 at reduced coord. 0.6333 0.4333 0.4333 ,Max el dens= 4.1588E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 3.7054E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.24897415285245E+00 Hartree energy = 8.73756077552400E-01 XC energy = -7.06143640835186E-01 Ewald energy = 4.34666042075696E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.88805580643994E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.03682238911611E+00 Other information on the energy : Total energy(eV)= -2.82133726884471E+01 ; Band energy (Ha)= -8.1452193711E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.65642115E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.46931542E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.46931542E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 2.5131E+00 GPa] - sigma(1 1)= -1.07575610E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.60912794E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.60912794E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS1_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0537860996776 -1.054E+00 5.516E-10 9.142E-02 3.078E-01 3.078E-01 ETOT 2 -1.0538572794927 -7.118E-05 3.501E-12 8.514E-03 2.641E-03 3.052E-01 ETOT 3 -1.0538645411104 -7.262E-06 3.209E-08 2.456E-04 1.131E-03 3.041E-01 ETOT 4 -1.0538645428666 -1.756E-09 6.759E-13 6.421E-05 2.940E-05 3.040E-01 ETOT 5 -1.0538645431861 -3.196E-10 6.319E-12 1.922E-05 1.825E-05 3.040E-01 At SCF step 5, etot is converged : for the second time, diff in etot= 3.196E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.03706734E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.06453462E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.06453462E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.3185E-12; max= 6.3185E-12 0.0000 0.0000 0.0000 1 6.31853E-12 kpt; spin; max resid(k); each band: 6.32E-12 reduced coordinates (array xred) for 2 atoms -0.052500000000 0.000000000000 0.000000000000 0.052500000000 0.000000000000 0.000000000000 rms dE/dt= 1.7553E+00; max dE/dt= 3.0403E+00; dE/dt below (all hartree) 1 3.040269007201 0.000000000000 0.000000000000 2 -3.040269007201 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.27781803567000 0.00000000000000 0.00000000000000 2 0.27781803567000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.30402690072011 0.00000000000000 0.00000000000000 2 0.30402690072011 0.00000000000000 0.00000000000000 frms,max,avg= 1.7553001E-01 3.0402690E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -15.63369080337261 0.00000000000000 0.00000000000000 2 15.63369080337261 0.00000000000000 0.00000000000000 frms,max,avg= 9.0261156E+00 1.5633691E+01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.40121 Average Vxc (hartree)= -0.06676 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.40121 ,Min el dens= 9.4675E-10 el/bohr^3 at reduced coord. 0.5000 0.4000 0.3000 , next min= 9.4675E-10 el/bohr^3 at reduced coord. 0.5000 0.6000 0.3000 ,Max el dens= 3.9502E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 3.5528E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.21196127315301E+00 Hartree energy = 8.52369202079174E-01 XC energy = -6.96261945957585E-01 Ewald energy = 3.87268389438835E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.80918224757805E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.05386454318614E+00 Other information on the energy : Total energy(eV)= -2.86771132955549E+01 ; Band energy (Ha)= -8.0242223850E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.03706734E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.06453462E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.06453462E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.9851E+00 GPa] - sigma(1 1)= -8.93535945E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.49003734E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.49003734E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS2_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0673736261835 -1.067E+00 6.918E-10 8.942E-02 2.451E-01 2.451E-01 ETOT 2 -1.0674433716636 -6.975E-05 4.050E-12 8.380E-03 2.529E-03 2.425E-01 ETOT 3 -1.0674504826582 -7.111E-06 3.130E-08 2.274E-04 1.081E-03 2.415E-01 ETOT 4 -1.0674504846466 -1.988E-09 8.816E-13 7.056E-05 2.744E-05 2.414E-01 ETOT 5 -1.0674504850154 -3.688E-10 5.695E-12 9.656E-06 1.324E-05 2.414E-01 At SCF step 5, etot is converged : for the second time, diff in etot= 3.688E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.48156157E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.71777260E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.71777260E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.6952E-12; max= 5.6952E-12 0.0000 0.0000 0.0000 1 5.69517E-12 kpt; spin; max resid(k); each band: 5.70E-12 reduced coordinates (array xred) for 2 atoms -0.055000000000 0.000000000000 0.000000000000 0.055000000000 0.000000000000 0.000000000000 rms dE/dt= 1.3939E+00; max dE/dt= 2.4143E+00; dE/dt below (all hartree) 1 2.414270059133 0.000000000000 0.000000000000 2 -2.414270059133 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.29104746594000 0.00000000000000 0.00000000000000 2 0.29104746594000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.24142700591332 0.00000000000000 0.00000000000000 2 0.24142700591332 0.00000000000000 0.00000000000000 frms,max,avg= 1.3938795E-01 2.4142701E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -12.41467499452468 0.00000000000000 0.00000000000000 2 12.41467499452468 0.00000000000000 0.00000000000000 frms,max,avg= 7.1676159E+00 1.2414675E+01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.39539 Average Vxc (hartree)= -0.06786 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39539 ,Min el dens= 1.4342E-13 el/bohr^3 at reduced coord. 0.5000 0.4333 0.3000 , next min= 1.4342E-13 el/bohr^3 at reduced coord. 0.5000 0.5667 0.3000 ,Max el dens= 3.7482E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 3.4036E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.17676139081846E+00 Hartree energy = 8.31483680320978E-01 XC energy = -6.86620875858814E-01 Ewald energy = 3.44211247397988E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.73326671337247E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.06745048501539E+00 Other information on the energy : Total energy(eV)= -2.90468055824651E+01 ; Band energy (Ha)= -7.9077455029E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.48156157E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.71777260E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.71777260E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.5083E+00 GPa] - sigma(1 1)= -7.30100527E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.38801644E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.38801644E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 4 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 3. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS3_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0781156580866 -1.078E+00 5.565E-11 8.745E-02 1.933E-01 1.933E-01 ETOT 2 -1.0781835635542 -6.791E-05 4.538E-12 8.124E-03 2.410E-03 1.909E-01 ETOT 3 -1.0781904868855 -6.923E-06 3.036E-08 1.593E-04 1.027E-03 1.899E-01 ETOT 4 -1.0781904891469 -2.261E-09 1.117E-12 4.496E-05 2.538E-05 1.898E-01 ETOT 5 -1.0781904895809 -4.340E-10 5.048E-12 5.678E-06 8.767E-06 1.898E-01 At SCF step 5, etot is converged : for the second time, diff in etot= 4.340E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.98335663E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.42532003E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.42532003E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.0476E-12; max= 5.0476E-12 0.0000 0.0000 0.0000 1 5.04763E-12 kpt; spin; max resid(k); each band: 5.05E-12 reduced coordinates (array xred) for 2 atoms -0.057500000000 0.000000000000 0.000000000000 0.057500000000 0.000000000000 0.000000000000 rms dE/dt= 1.0959E+00; max dE/dt= 1.8982E+00; dE/dt below (all hartree) 1 1.898177031516 0.000000000000 0.000000000000 2 -1.898177031516 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.30427689621000 0.00000000000000 0.00000000000000 2 0.30427689621000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.18981770315164 0.00000000000000 0.00000000000000 2 0.18981770315164 0.00000000000000 0.00000000000000 frms,max,avg= 1.0959130E-01 1.8981770E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.76081811527293 0.00000000000000 0.00000000000000 2 9.76081811527293 0.00000000000000 0.00000000000000 frms,max,avg= 5.6354110E+00 9.7608181E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.38980 Average Vxc (hartree)= -0.06894 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.38980 ,Min el dens= 3.1040E-09 el/bohr^3 at reduced coord. 0.5000 0.4333 0.4333 , next min= 3.1040E-09 el/bohr^3 at reduced coord. 0.5000 0.5667 0.4333 ,Max el dens= 3.5531E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 3.2583E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.14340378600323E+00 Hartree energy = 8.11145780805982E-01 XC energy = -6.77242892010188E-01 Ewald energy = 3.04930064724215E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.66040801478260E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.07819048958088E+00 Other information on the energy : Total energy(eV)= -2.93390559762286E+01 ; Band energy (Ha)= -7.7959408937E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.98335663E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.42532003E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.42532003E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.0771E+00 GPa] - sigma(1 1)= -5.83523591E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.30197393E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.30197393E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 5 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 4. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS4_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0865090450823 -1.087E+00 7.626E-11 8.511E-02 1.504E-01 1.504E-01 ETOT 2 -1.0865747657082 -6.572E-05 4.914E-12 7.945E-03 2.282E-03 1.482E-01 ETOT 3 -1.0865814754021 -6.710E-06 2.932E-08 1.547E-04 9.722E-04 1.472E-01 ETOT 4 -1.0865814779629 -2.561E-09 1.377E-12 4.318E-05 2.308E-05 1.472E-01 ETOT 5 -1.0865814784668 -5.040E-10 4.727E-12 3.861E-06 4.980E-06 1.472E-01 At SCF step 5, etot is converged : for the second time, diff in etot= 5.040E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.53653733E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.18230221E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.18230221E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.7266E-12; max= 4.7266E-12 0.0000 0.0000 0.0000 1 4.72659E-12 kpt; spin; max resid(k); each band: 4.73E-12 reduced coordinates (array xred) for 2 atoms -0.060000000000 0.000000000000 0.000000000000 0.060000000000 0.000000000000 0.000000000000 rms dE/dt= 8.4966E-01; max dE/dt= 1.4717E+00; dE/dt below (all hartree) 1 1.471653836228 0.000000000000 0.000000000000 2 -1.471653836228 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.31750632648000 0.00000000000000 0.00000000000000 2 0.31750632648000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.14716538362284 0.00000000000000 0.00000000000000 2 0.14716538362284 0.00000000000000 0.00000000000000 frms,max,avg= 8.4965974E-02 1.4716538E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -7.56754780274265 0.00000000000000 0.00000000000000 2 7.56754780274265 0.00000000000000 0.00000000000000 frms,max,avg= 4.3691258E+00 7.5675478E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.38444 Average Vxc (hartree)= -0.07001 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.38444 ,Min el dens= 4.8346E-10 el/bohr^3 at reduced coord. 0.0333 0.5000 0.5000 , next min= 4.8346E-10 el/bohr^3 at reduced coord. 0.9667 0.5000 0.5000 ,Max el dens= 3.3654E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 3.1170E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.11188996587450E+00 Hartree energy = 7.91386836667669E-01 XC energy = -6.68143556556266E-01 Ewald energy = 2.68954403847803E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.59064991397902E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.08658147846685E+00 Other information on the energy : Total energy(eV)= -2.95673864011398E+01 ; Band energy (Ha)= -7.6888104170E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.53653733E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.18230221E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.18230221E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 6.8657E-01 GPa] - sigma(1 1)= -4.52064830E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.23047563E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.23047563E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 6 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 5. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS5_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0929588925307 -1.093E+00 9.930E-11 8.264E-02 1.149E-01 1.149E-01 ETOT 2 -1.0930221996075 -6.331E-05 5.175E-12 7.697E-03 2.156E-03 1.128E-01 ETOT 3 -1.0930286769392 -6.477E-06 2.825E-08 1.328E-04 9.188E-04 1.118E-01 ETOT 4 -1.0930286798195 -2.880E-09 1.649E-12 3.776E-05 2.081E-05 1.118E-01 ETOT 5 -1.0930286804003 -5.807E-10 4.812E-12 2.614E-06 2.042E-06 1.118E-01 At SCF step 5, etot is converged : for the second time, diff in etot= 5.807E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.13579595E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.98357251E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.98357251E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 4.8119E-12; max= 4.8119E-12 0.0000 0.0000 0.0000 1 4.81189E-12 kpt; spin; max resid(k); each band: 4.81E-12 reduced coordinates (array xred) for 2 atoms -0.062500000000 0.000000000000 0.000000000000 0.062500000000 0.000000000000 0.000000000000 rms dE/dt= 6.4560E-01; max dE/dt= 1.1182E+00; dE/dt below (all hartree) 1 1.118210486652 0.000000000000 0.000000000000 2 -1.118210486652 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.33073575675000 0.00000000000000 0.00000000000000 2 0.33073575675000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.11182104866522 0.00000000000000 0.00000000000000 2 0.11182104866522 0.00000000000000 0.00000000000000 frms,max,avg= 6.4559913E-02 1.1182105E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -5.75006914190916 0.00000000000000 0.00000000000000 2 5.75006914190916 0.00000000000000 0.00000000000000 frms,max,avg= 3.3198040E+00 5.7500691E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.37931 Average Vxc (hartree)= -0.07107 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37931 ,Min el dens= 1.9909E-08 el/bohr^3 at reduced coord. 0.0333 0.5000 0.5000 , next min= 1.9909E-08 el/bohr^3 at reduced coord. 0.9667 0.5000 0.5000 ,Max el dens= 3.1852E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.9801E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.08219506712919E+00 Hartree energy = 7.72225918632081E-01 XC energy = -6.59332575755935E-01 Ewald energy = 2.35889119124748E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.52398699520883E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.09302868040027E+00 Other information on the energy : Total energy(eV)= -2.97428236918994E+01 ; Band energy (Ha)= -7.5862911804E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.13579595E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.98357251E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.98357251E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 3.3254E-01 GPa] - sigma(1 1)= -3.34162662E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.17200734E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.17200734E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 7 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 6. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS6_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0977958323197 -1.098E+00 1.225E-10 8.007E-02 8.537E-02 8.537E-02 ETOT 2 -1.0978565831514 -6.075E-05 5.313E-12 7.474E-03 2.037E-03 8.333E-02 ETOT 3 -1.0978628168328 -6.234E-06 2.718E-08 1.244E-04 8.689E-04 8.246E-02 ETOT 4 -1.0978628200463 -3.214E-09 1.920E-12 3.534E-05 1.862E-05 8.244E-02 ETOT 5 -1.0978628207137 -6.674E-10 5.271E-12 2.085E-06 1.906E-07 8.244E-02 At SCF step 5, etot is converged : for the second time, diff in etot= 6.674E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.76344089E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.82390431E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.82390431E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 5.2713E-12; max= 5.2713E-12 0.0000 0.0000 0.0000 1 5.27125E-12 kpt; spin; max resid(k); each band: 5.27E-12 reduced coordinates (array xred) for 2 atoms -0.065000000000 0.000000000000 0.000000000000 0.065000000000 0.000000000000 0.000000000000 rms dE/dt= 4.7598E-01; max dE/dt= 8.2443E-01; dE/dt below (all hartree) 1 0.824426079439 0.000000000000 0.000000000000 2 -0.824426079439 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.34396518702000 0.00000000000000 0.00000000000000 2 0.34396518702000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.08244260794393 0.00000000000000 0.00000000000000 2 0.08244260794393 0.00000000000000 0.00000000000000 frms,max,avg= 4.7598262E-02 8.2442608E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -4.23936907742786 0.00000000000000 0.00000000000000 2 4.23936907742786 0.00000000000000 0.00000000000000 frms,max,avg= 2.4476009E+00 4.2393691E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.37441 Average Vxc (hartree)= -0.07212 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.37441 ,Min el dens= 1.7535E-08 el/bohr^3 at reduced coord. 0.1000 0.5000 0.5000 , next min= 1.7535E-08 el/bohr^3 at reduced coord. 0.9000 0.5000 0.5000 ,Max el dens= 3.0127E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.8477E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.05427259651592E+00 Hartree energy = 7.53671564425881E-01 XC energy = -6.50814567673117E-01 Ewald energy = 2.05399878588035E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.46037307824889E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.09786282071370E+00 Other information on the energy : Total energy(eV)= -2.98743673426951E+01 ; Band energy (Ha)= -7.4882783559E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.76344089E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.82390431E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.82390431E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.1340E-02 GPa] - sigma(1 1)= -2.28408287E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.12503134E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.12503134E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 8 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 7. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS7_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1012897970007 -1.101E+00 1.434E-10 7.735E-02 6.069E-02 6.069E-02 ETOT 2 -1.1013479229254 -5.813E-05 5.338E-12 7.260E-03 1.922E-03 5.877E-02 ETOT 3 -1.1013539080766 -5.985E-06 2.614E-08 1.060E-04 8.212E-04 5.795E-02 ETOT 4 -1.1013539116328 -3.556E-09 2.186E-12 3.026E-05 1.638E-05 5.793E-02 ETOT 5 -1.1013539123986 -7.658E-10 6.051E-12 1.719E-06 2.046E-06 5.794E-02 At SCF step 5, etot is converged : for the second time, diff in etot= 7.658E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.53846935E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.69814263E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.69814263E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.0507E-12; max= 6.0507E-12 0.0000 0.0000 0.0000 1 6.05075E-12 kpt; spin; max resid(k); each band: 6.05E-12 reduced coordinates (array xred) for 2 atoms -0.067500000000 0.000000000000 0.000000000000 0.067500000000 0.000000000000 0.000000000000 rms dE/dt= 3.3449E-01; max dE/dt= 5.7935E-01; dE/dt below (all hartree) 1 0.579353097081 0.000000000000 0.000000000000 2 -0.579353097081 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.35719461729000 0.00000000000000 0.00000000000000 2 0.35719461729000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.05793530970813 0.00000000000000 0.00000000000000 2 0.05793530970813 0.00000000000000 0.00000000000000 frms,max,avg= 3.3448967E-02 5.7935310E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -2.97915321449919 0.00000000000000 0.00000000000000 2 2.97915321449919 0.00000000000000 0.00000000000000 frms,max,avg= 1.7200149E+00 2.9791532E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.36973 Average Vxc (hartree)= -0.07315 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36973 ,Min el dens= 2.9868E-09 el/bohr^3 at reduced coord. 0.1000 0.5000 0.5000 , next min= 2.9868E-09 el/bohr^3 at reduced coord. 0.9000 0.5000 0.5000 ,Max el dens= 2.8479E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.7198E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.02805882413535E+00 Hartree energy = 7.35723447482838E-01 XC energy = -6.42589811607550E-01 Ewald energy = 1.77201903095425E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.39972906118312E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10135391239858E+00 Other information on the energy : Total energy(eV)= -2.99693647808571E+01 ; Band energy (Ha)= -7.3946281693E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.53846935E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.69814263E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.69814263E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.8027E-01 GPa] - sigma(1 1)= -1.33526361E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.08803099E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.08803099E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 9 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 8. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS8_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1036611856866 -1.104E+00 1.604E-10 7.464E-02 4.000E-02 4.000E-02 ETOT 2 -1.1037166794634 -5.549E-05 5.268E-12 7.031E-03 1.811E-03 3.819E-02 ETOT 3 -1.1037224165475 -5.737E-06 2.516E-08 1.044E-04 7.752E-04 3.742E-02 ETOT 4 -1.1037224204546 -3.907E-09 2.446E-12 2.958E-05 1.407E-05 3.740E-02 ETOT 5 -1.1037224213312 -8.766E-10 6.635E-13 1.466E-06 3.600E-06 3.741E-02 At SCF step 5, etot is converged : for the second time, diff in etot= 8.766E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.64371924E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.60133105E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.60133105E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 6.6348E-13; max= 6.6348E-13 0.0000 0.0000 0.0000 1 6.63478E-13 kpt; spin; max resid(k); each band: 6.63E-13 reduced coordinates (array xred) for 2 atoms -0.070000000000 0.000000000000 0.000000000000 0.070000000000 0.000000000000 0.000000000000 rms dE/dt= 2.1596E-01; max dE/dt= 3.7405E-01; dE/dt below (all hartree) 1 0.374053893037 0.000000000000 0.000000000000 2 -0.374053893037 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.37042404756000 0.00000000000000 0.00000000000000 2 0.37042404756000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.03740538930367 0.00000000000000 0.00000000000000 2 0.03740538930367 0.00000000000000 0.00000000000000 frms,max,avg= 2.1596012E-02 3.7405389E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -1.92346232970897 0.00000000000000 0.00000000000000 2 1.92346232970897 0.00000000000000 0.00000000000000 frms,max,avg= 1.1105115E+00 1.9234623E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.36526 Average Vxc (hartree)= -0.07416 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36526 ,Min el dens= 8.1384E-10 el/bohr^3 at reduced coord. 0.1000 0.5000 0.5000 , next min= 8.1384E-10 el/bohr^3 at reduced coord. 0.9000 0.5000 0.5000 ,Max el dens= 2.6907E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.5965E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 1.00347646810291E+00 Hartree energy = 7.18373786119853E-01 XC energy = -6.34654882299602E-01 Ewald energy = 1.51051118525614E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.34194969745848E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10372242133123E+00 Other information on the energy : Total energy(eV)= -3.00338151881151E+01 ; Band energy (Ha)= -7.3051695995E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.64371924E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.60133105E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.60133105E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.4517E-01 GPa] - sigma(1 1)= -4.83598834E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.05954804E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.05954804E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 10 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 9. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS9_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1050899714618 -1.105E+00 1.731E-10 7.204E-02 2.257E-02 2.257E-02 ETOT 2 -1.1051428740450 -5.290E-05 5.109E-12 6.816E-03 1.710E-03 2.086E-02 ETOT 3 -1.1051483677115 -5.494E-06 2.424E-08 9.114E-05 7.341E-04 2.013E-02 ETOT 4 -1.1051483719801 -4.269E-09 2.705E-12 2.565E-05 1.196E-05 2.012E-02 ETOT 5 -1.1051483729807 -1.001E-09 8.205E-13 1.213E-06 4.716E-06 2.012E-02 At SCF step 5, etot is converged : for the second time, diff in etot= 1.001E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.56504178E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.52874034E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.52874034E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 8.2051E-13; max= 8.2051E-13 0.0000 0.0000 0.0000 1 8.20513E-13 kpt; spin; max resid(k); each band: 8.21E-13 reduced coordinates (array xred) for 2 atoms -0.072500000000 0.000000000000 0.000000000000 0.072500000000 0.000000000000 0.000000000000 rms dE/dt= 1.1618E-01; max dE/dt= 2.0124E-01; dE/dt below (all hartree) 1 0.201236728156 0.000000000000 0.000000000000 2 -0.201236728156 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38365347783000 0.00000000000000 0.00000000000000 2 0.38365347783000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.02012367281559 0.00000000000000 0.00000000000000 2 0.02012367281559 0.00000000000000 0.00000000000000 frms,max,avg= 1.1618408E-02 2.0123673E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -1.03480079519952 0.00000000000000 0.00000000000000 2 1.03480079519952 0.00000000000000 0.00000000000000 frms,max,avg= 5.9744252E-01 1.0348008E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.36099 Average Vxc (hartree)= -0.07515 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.36099 ,Min el dens= 1.3696E-08 el/bohr^3 at reduced coord. 0.1000 0.5000 0.5000 , next min= 1.3696E-08 el/bohr^3 at reduced coord. 0.9000 0.5000 0.5000 ,Max el dens= 2.5411E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.4778E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.80439471978268E-01 Hartree energy = 7.01609442881275E-01 XC energy = -6.27003641184488E-01 Ewald energy = 1.26737138563291E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.28691157089748E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10514837298066E+00 Other information on the energy : Total energy(eV)= -3.00726173067263E+01 ; Band energy (Ha)= -7.2197136356E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.56504178E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.52874034E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.52874034E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -7.8593E-01 GPa] - sigma(1 1)= 2.81413208E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.03819112E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.03819112E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 11 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 10. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS10_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1057231693485 -1.106E+00 1.821E-10 6.946E-02 7.809E-03 7.809E-03 ETOT 2 -1.1057735605858 -5.039E-05 4.867E-12 6.617E-03 1.613E-03 6.196E-03 ETOT 3 -1.1057788188943 -5.258E-06 2.341E-08 8.013E-05 6.950E-04 5.501E-03 ETOT 4 -1.1057788235402 -4.646E-09 2.963E-12 2.239E-05 9.897E-06 5.491E-03 ETOT 5 -1.1057788246773 -1.137E-09 1.002E-12 9.724E-07 5.635E-06 5.496E-03 At SCF step 5, etot is converged : for the second time, diff in etot= 1.137E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.29460472E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.47601475E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.47601475E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.0021E-12; max= 1.0021E-12 0.0000 0.0000 0.0000 1 1.00210E-12 kpt; spin; max resid(k); each band: 1.00E-12 reduced coordinates (array xred) for 2 atoms -0.075000000000 0.000000000000 0.000000000000 0.075000000000 0.000000000000 0.000000000000 rms dE/dt= 3.1733E-02; max dE/dt= 5.4964E-02; dE/dt below (all hartree) 1 0.054963645520 0.000000000000 0.000000000000 2 -0.054963645520 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.39688290810000 0.00000000000000 0.00000000000000 2 0.39688290810000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.00549636455202 0.00000000000000 0.00000000000000 2 0.00549636455202 0.00000000000000 0.00000000000000 frms,max,avg= 3.1733276E-03 5.4963646E-03 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.28263441078844 0.00000000000000 0.00000000000000 2 0.28263441078844 0.00000000000000 0.00000000000000 frms,max,avg= 1.6317905E-01 2.8263441E-01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.35690 Average Vxc (hartree)= -0.07613 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35690 ,Min el dens= 6.7507E-09 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 6.7507E-09 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 2.3988E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.3636E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.58854304864671E-01 Hartree energy = 6.85412267787539E-01 XC energy = -6.19627369966734E-01 Ewald energy = 1.04077650936584E-01 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.23447646397788E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10577882467734E+00 Other information on the energy : Total energy(eV)= -3.00897727702533E+01 ; Band energy (Ha)= -7.1380597046E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.29460472E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.47601475E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.47601475E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.0049E+00 GPa] - sigma(1 1)= 9.69306046E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.02267871E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.02267871E+00 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS11_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1056809997717 -1.106E+00 1.885E-10 6.694E-02 4.770E-03 4.770E-03 ETOT 2 -1.1057289858106 -4.799E-05 4.539E-12 6.425E-03 1.526E-03 6.297E-03 ETOT 3 -1.1057340190873 -5.033E-06 2.265E-08 8.200E-05 6.601E-04 6.957E-03 ETOT 4 -1.1057340241338 -5.047E-09 3.210E-12 2.255E-05 8.103E-06 6.965E-03 ETOT 5 -1.1057340254195 -1.286E-09 1.205E-12 7.531E-07 6.233E-06 6.959E-03 At SCF step 5, etot is converged : for the second time, diff in etot= 1.286E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.39995458E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.43915528E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.43915528E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.2049E-12; max= 1.2049E-12 0.0000 0.0000 0.0000 1 1.20486E-12 kpt; spin; max resid(k); each band: 1.20E-12 reduced coordinates (array xred) for 2 atoms -0.077500000000 0.000000000000 0.000000000000 0.077500000000 0.000000000000 0.000000000000 rms dE/dt= 4.0175E-02; max dE/dt= 6.9585E-02; dE/dt below (all hartree) 1 -0.069585355532 0.000000000000 0.000000000000 2 0.069585355532 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.41011233837000 0.00000000000000 0.00000000000000 2 0.41011233837000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.00695853555315 0.00000000000000 0.00000000000000 2 -0.00695853555315 0.00000000000000 0.00000000000000 frms,max,avg= 4.0175124E-03 6.9585356E-03 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.35782226186102 0.00000000000000 0.00000000000000 2 -0.35782226186102 0.00000000000000 0.00000000000000 frms,max,avg= 2.0658878E-01 3.5782226E-01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.35300 Average Vxc (hartree)= -0.07710 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.35300 ,Min el dens= 9.1445E-10 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 9.1445E-10 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 2.2637E-01 el/bohr^3 at reduced coord. 0.0000 0.0000 0.0000 , next max= 2.2538E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.38623963584314E-01 Hartree energy = 6.69760963513867E-01 XC energy = -6.12515670382208E-01 Ewald energy = 8.29138901988736E-02 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.18449795801281E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10573402541949E+00 Other information on the energy : Total energy(eV)= -3.00885537204226E+01 ; Band energy (Ha)= -7.0600015395E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.39995458E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.43915528E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.43915528E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.2041E+00 GPa] - sigma(1 1)= 1.58872128E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.01183429E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.01183429E+00 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS12_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1050619776602 -1.105E+00 1.931E-10 6.464E-02 1.555E-02 1.555E-02 ETOT 2 -1.1051076837308 -4.571E-05 4.120E-12 6.243E-03 1.452E-03 1.700E-02 ETOT 3 -1.1051125038773 -4.820E-06 2.196E-08 6.819E-05 6.307E-04 1.763E-02 ETOT 4 -1.1051125093558 -5.479E-09 3.417E-12 1.850E-05 6.659E-06 1.764E-02 ETOT 5 -1.1051125108015 -1.446E-09 1.425E-12 5.644E-07 6.504E-06 1.763E-02 At SCF step 5, etot is converged : for the second time, diff in etot= 1.446E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.29911718E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.41456225E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.41456225E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.4254E-12; max= 1.4254E-12 0.0000 0.0000 0.0000 1 1.42539E-12 kpt; spin; max resid(k); each band: 1.43E-12 reduced coordinates (array xred) for 2 atoms -0.080000000000 0.000000000000 0.000000000000 0.080000000000 0.000000000000 0.000000000000 rms dE/dt= 1.0179E-01; max dE/dt= 1.7630E-01; dE/dt below (all hartree) 1 -0.176304208209 0.000000000000 0.000000000000 2 0.176304208209 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.42334176864000 0.00000000000000 0.00000000000000 2 0.42334176864000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.01763042082093 0.00000000000000 0.00000000000000 2 -0.01763042082093 0.00000000000000 0.00000000000000 frms,max,avg= 1.0178928E-02 1.7630421E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.90659263109561 0.00000000000000 0.00000000000000 2 -0.90659263109561 0.00000000000000 0.00000000000000 frms,max,avg= 5.2342150E-01 9.0659263E-01 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.34927 Average Vxc (hartree)= -0.07804 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.34927 ,Min el dens= 2.2252E-08 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 2.2252E-08 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 2.1484E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 , next max= 2.1484E-01 el/bohr^3 at reduced coord. 0.0333 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.19650069759231E-01 Hartree energy = 6.54631984751202E-01 XC energy = -6.05656899501614E-01 Ewald energy = 6.31069593743020E-02 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.13682541086308E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10511251080148E+00 Other information on the energy : Total energy(eV)= -3.00716414471796E+01 ; Band energy (Ha)= -6.9853331687E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.29911718E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.41456225E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.41456225E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.3856E+00 GPa] - sigma(1 1)= 2.14747413E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.00459877E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.00459877E+00 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS13_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1039471341703 -1.104E+00 1.961E-10 6.246E-02 2.484E-02 2.484E-02 ETOT 2 -1.1039906979255 -4.356E-05 3.577E-12 6.078E-03 1.389E-03 2.623E-02 ETOT 3 -1.1039953177513 -4.620E-06 2.135E-08 6.471E-05 6.062E-04 2.683E-02 ETOT 4 -1.1039953237006 -5.949E-09 3.530E-12 1.728E-05 5.524E-06 2.684E-02 ETOT 5 -1.1039953253173 -1.617E-09 1.661E-12 4.156E-07 6.548E-06 2.683E-02 At SCF step 5, etot is converged : for the second time, diff in etot= 1.617E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.01603394E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.39905077E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.39905077E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.6609E-12; max= 1.6609E-12 0.0000 0.0000 0.0000 1 1.66086E-12 kpt; spin; max resid(k); each band: 1.66E-12 reduced coordinates (array xred) for 2 atoms -0.082500000000 0.000000000000 0.000000000000 0.082500000000 0.000000000000 0.000000000000 rms dE/dt= 1.5491E-01; max dE/dt= 2.6832E-01; dE/dt below (all hartree) 1 -0.268319111322 0.000000000000 0.000000000000 2 0.268319111322 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.43657119891000 0.00000000000000 0.00000000000000 2 0.43657119891000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.02683191113224 0.00000000000000 0.00000000000000 2 -0.02683191113224 0.00000000000000 0.00000000000000 frms,max,avg= 1.5491411E-02 2.6831911E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 1.37975225649937 0.00000000000000 0.00000000000000 2 -1.37975225649937 0.00000000000000 0.00000000000000 frms,max,avg= 7.9660034E-01 1.3797523E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.34569 Average Vxc (hartree)= -0.07897 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.34569 ,Min el dens= 7.5346E-08 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 7.5346E-08 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 2.0473E-01 el/bohr^3 at reduced coord. 0.9667 0.0000 0.0000 , next max= 2.0473E-01 el/bohr^3 at reduced coord. 0.0333 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 9.01834965198982E-01 Hartree energy = 6.40000481434316E-01 XC energy = -5.99038637810341E-01 Ewald energy = 4.45348204057015E-02 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.09130774022446E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10399532531733E+00 Other information on the energy : Total energy(eV)= -3.00412412834125E+01 ; Band energy (Ha)= -6.9138527646E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.01603394E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.39905077E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.39905077E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.5509E+00 GPa] - sigma(1 1)= 2.65260842E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.00003513E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.00003513E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 15 ================================================================== 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS14_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1024035162279 -1.102E+00 1.977E-10 6.044E-02 3.289E-02 3.289E-02 ETOT 2 -1.1024450816176 -4.157E-05 2.860E-12 5.928E-03 1.336E-03 3.423E-02 ETOT 3 -1.1024495142306 -4.433E-06 2.080E-08 6.229E-05 5.859E-04 3.481E-02 ETOT 4 -1.1024495206953 -6.465E-09 3.449E-12 1.639E-05 4.691E-06 3.482E-02 ETOT 5 -1.1024495224938 -1.799E-09 1.909E-12 3.119E-07 6.411E-06 3.481E-02 At SCF step 5, etot is converged : for the second time, diff in etot= 1.799E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.05721844E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.38985792E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.38985792E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 1.9092E-12; max= 1.9092E-12 0.0000 0.0000 0.0000 1 1.90916E-12 kpt; spin; max resid(k); each band: 1.91E-12 reduced coordinates (array xred) for 2 atoms -0.085000000000 0.000000000000 0.000000000000 0.085000000000 0.000000000000 0.000000000000 rms dE/dt= 2.0099E-01; max dE/dt= 3.4812E-01; dE/dt below (all hartree) 1 -0.348120124342 0.000000000000 0.000000000000 2 0.348120124342 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.44980062918000 0.00000000000000 0.00000000000000 2 0.44980062918000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.03481201243424 0.00000000000000 0.00000000000000 2 -0.03481201243424 0.00000000000000 0.00000000000000 frms,max,avg= 2.0098725E-02 3.4812012E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 1.79010553786861 0.00000000000000 0.00000000000000 2 -1.79010553786861 0.00000000000000 0.00000000000000 frms,max,avg= 1.0335179E+00 1.7901055E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.34227 Average Vxc (hartree)= -0.07989 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.34227 ,Min el dens= 1.6485E-07 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 1.6485E-07 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 1.9545E-01 el/bohr^3 at reduced coord. 0.9333 0.0000 0.0000 , next max= 1.9545E-01 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.85083494828701E-01 Hartree energy = 6.25841103552314E-01 XC energy = -5.92648099059973E-01 Ewald energy = 2.70898157112294E-02 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.04779662320453E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10244952249379E+00 Other information on the energy : Total energy(eV)= -2.99991778484199E+01 ; Band energy (Ha)= -6.8453663548E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.05721844E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.38985792E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.38985792E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.7017E+00 GPa] - sigma(1 1)= 3.11044365E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.97330502E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.97330502E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 16 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 15. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS15_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.1004870822235 -1.100E+00 1.978E-10 5.857E-02 3.991E-02 3.991E-02 ETOT 2 -1.1005267940061 -3.971E-05 2.174E-12 5.792E-03 1.290E-03 4.120E-02 ETOT 3 -1.1005310524462 -4.258E-06 2.031E-08 6.086E-05 5.680E-04 4.177E-02 ETOT 4 -1.1005310594755 -7.029E-09 3.100E-12 1.583E-05 4.052E-06 4.177E-02 ETOT 5 -1.1005310614661 -1.991E-09 2.169E-12 2.523E-07 6.220E-06 4.177E-02 At SCF step 5, etot is converged : for the second time, diff in etot= 1.991E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.19867273E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.38464216E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.38464216E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.1689E-12; max= 2.1689E-12 0.0000 0.0000 0.0000 1 2.16890E-12 kpt; spin; max resid(k); each band: 2.17E-12 reduced coordinates (array xred) for 2 atoms -0.087500000000 0.000000000000 0.000000000000 0.087500000000 0.000000000000 0.000000000000 rms dE/dt= 2.4114E-01; max dE/dt= 4.1767E-01; dE/dt below (all hartree) 1 -0.417671802882 0.000000000000 0.000000000000 2 0.417671802882 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.46303005945000 0.00000000000000 0.00000000000000 2 0.46303005945000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.04176718028820 0.00000000000000 0.00000000000000 2 -0.04176718028820 0.00000000000000 0.00000000000000 frms,max,avg= 2.4114293E-02 4.1767180E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 2.14775462568559 0.00000000000000 0.00000000000000 2 -2.14775462568559 0.00000000000000 0.00000000000000 frms,max,avg= 1.2400067E+00 2.1477546E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.33898 Average Vxc (hartree)= -0.08079 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33898 ,Min el dens= 2.9542E-07 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 2.9542E-07 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 1.9047E-01 el/bohr^3 at reduced coord. 0.9333 0.0000 0.0000 , next max= 1.9047E-01 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.69304512864862E-01 Hartree energy = 6.12128681988488E-01 XC energy = -5.86472487346733E-01 Ewald energy = 1.06766146286162E-02 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -2.00614916927979E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.10053106146608E+00 Other information on the energy : Total energy(eV)= -2.99469738677467E+01 ; Band energy (Ha)= -6.7796905139E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.19867273E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.38464216E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.38464216E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.8394E+00 GPa] - sigma(1 1)= 3.52661646E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.95795973E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.95795973E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 17 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 16. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS16_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0982450879434 -1.098E+00 1.969E-10 5.685E-02 4.605E-02 4.605E-02 ETOT 2 -1.0982830856555 -3.800E-05 2.261E-12 5.670E-03 1.250E-03 4.730E-02 ETOT 3 -1.0982871842751 -4.099E-06 1.989E-08 6.030E-05 5.534E-04 4.785E-02 ETOT 4 -1.0982871919182 -7.643E-09 2.869E-12 1.556E-05 3.652E-06 4.786E-02 ETOT 5 -1.0982871941103 -2.192E-09 2.428E-12 2.305E-07 5.898E-06 4.785E-02 At SCF step 5, etot is converged : for the second time, diff in etot= 2.192E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.32766288E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.38147271E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.38147271E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.4280E-12; max= 2.4280E-12 0.0000 0.0000 0.0000 1 2.42800E-12 kpt; spin; max resid(k); each band: 2.43E-12 reduced coordinates (array xred) for 2 atoms -0.090000000000 0.000000000000 0.000000000000 0.090000000000 0.000000000000 0.000000000000 rms dE/dt= 2.7627E-01; max dE/dt= 4.7851E-01; dE/dt below (all hartree) 1 -0.478506929964 0.000000000000 0.000000000000 2 0.478506929964 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.47625948972000 0.00000000000000 0.00000000000000 2 0.47625948972000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.04785069299639 0.00000000000000 0.00000000000000 2 -0.04785069299639 0.00000000000000 0.00000000000000 frms,max,avg= 2.7626610E-02 4.7850693E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 2.46058140664797 0.00000000000000 0.00000000000000 2 -2.46058140664797 0.00000000000000 0.00000000000000 frms,max,avg= 1.4206173E+00 2.4605814E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.33583 Average Vxc (hartree)= -0.08168 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33583 ,Min el dens= 4.7163E-07 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 4.7163E-07 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 1.8546E-01 el/bohr^3 at reduced coord. 0.9333 0.0000 0.0000 , next max= 1.8546E-01 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.54412184713023E-01 Hartree energy = 5.98838830498514E-01 XC energy = -5.80499321864671E-01 Ewald energy = -4.78949786879607E-03 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -1.96623017526686E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.09828719411032E+00 Other information on the energy : Total energy(eV)= -2.98859151303621E+01 ; Band energy (Ha)= -6.7166547905E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.32766288E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.38147271E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.38147271E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.9653E+00 GPa] - sigma(1 1)= 3.90611855E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.94863489E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.94863489E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 18 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 17. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS17_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0957180382381 -1.096E+00 1.953E-10 5.528E-02 5.143E-02 5.143E-02 ETOT 2 -1.0957544563764 -3.642E-05 2.567E-12 5.560E-03 1.212E-03 5.264E-02 ETOT 3 -1.0957584074734 -3.951E-06 1.952E-08 6.050E-05 5.388E-04 5.318E-02 ETOT 4 -1.0957584157809 -8.308E-09 3.349E-12 1.551E-05 3.244E-06 5.319E-02 ETOT 5 -1.0957584181836 -2.403E-09 2.673E-12 2.380E-07 5.657E-06 5.318E-02 At SCF step 5, etot is converged : for the second time, diff in etot= 2.403E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.44567846E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.37881719E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.37881719E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.6733E-12; max= 2.6733E-12 0.0000 0.0000 0.0000 1 2.67330E-12 kpt; spin; max resid(k); each band: 2.67E-12 reduced coordinates (array xred) for 2 atoms -0.092500000000 0.000000000000 0.000000000000 0.092500000000 0.000000000000 0.000000000000 rms dE/dt= 3.0704E-01; max dE/dt= 5.3181E-01; dE/dt below (all hartree) 1 -0.531806994315 0.000000000000 0.000000000000 2 0.531806994315 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.48948891999000 0.00000000000000 0.00000000000000 2 0.48948891999000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.05318069943146 0.00000000000000 0.00000000000000 2 -0.05318069943146 0.00000000000000 0.00000000000000 frms,max,avg= 3.0703891E-02 5.3180699E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 2.73466133966854 0.00000000000000 0.00000000000000 2 -2.73466133966854 0.00000000000000 0.00000000000000 frms,max,avg= 1.5788575E+00 2.7346613E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.33281 Average Vxc (hartree)= -0.08256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.33281 ,Min el dens= 6.9783E-07 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 6.9783E-07 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 1.8042E-01 el/bohr^3 at reduced coord. 0.9333 0.0000 0.0000 , next max= 1.8042E-01 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.40326955472788E-01 Hartree energy = 5.85948383889050E-01 XC energy = -5.74716685159817E-01 Ewald energy = -1.93840549378140E-02 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -1.92791380312623E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.09575841818355E+00 Other information on the energy : Total energy(eV)= -2.98171036363045E+01 ; Band energy (Ha)= -6.6561030110E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.44567846E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.37881719E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.37881719E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.0805E+00 GPa] - sigma(1 1)= 4.25333233E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.94082207E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.94082207E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 19 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 18. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS18_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0929412665936 -1.093E+00 1.928E-10 5.383E-02 5.615E-02 5.615E-02 ETOT 2 -1.0929762320298 -3.497E-05 1.944E-13 5.462E-03 1.176E-03 5.732E-02 ETOT 3 -1.0929800466981 -3.815E-06 1.097E-09 6.083E-05 5.319E-04 5.786E-02 ETOT 4 -1.0929800551984 -8.500E-09 3.565E-12 1.571E-05 4.066E-06 5.785E-02 ETOT 5 -1.0929800578304 -2.632E-09 2.916E-12 1.083E-07 5.228E-06 5.785E-02 At SCF step 5, etot is converged : for the second time, diff in etot= 2.632E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.55401469E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.37547071E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.37547071E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 2.9160E-12; max= 2.9160E-12 0.0000 0.0000 0.0000 1 2.91604E-12 kpt; spin; max resid(k); each band: 2.92E-12 reduced coordinates (array xred) for 2 atoms -0.095000000000 0.000000000000 0.000000000000 0.095000000000 0.000000000000 0.000000000000 rms dE/dt= 3.3398E-01; max dE/dt= 5.7847E-01; dE/dt below (all hartree) 1 -0.578473213753 0.000000000000 0.000000000000 2 0.578473213753 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.50271835026000 0.00000000000000 0.00000000000000 2 0.50271835026000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.05784732137526 0.00000000000000 0.00000000000000 2 -0.05784732137526 0.00000000000000 0.00000000000000 frms,max,avg= 3.3398167E-02 5.7847321E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 2.97462867279883 0.00000000000000 0.00000000000000 2 -2.97462867279883 0.00000000000000 0.00000000000000 frms,max,avg= 1.7174027E+00 2.9746287E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.32989 Average Vxc (hartree)= -0.08342 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32989 ,Min el dens= 9.7819E-07 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 9.7819E-07 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 1.7537E-01 el/bohr^3 at reduced coord. 0.9333 0.0000 0.0000 , next max= 1.7537E-01 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.26977237375348E-01 Hartree energy = 5.73436273164829E-01 XC energy = -5.69113693645824E-01 Ewald energy = -3.31746152334626E-02 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -1.89108604516975E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.09298005783039E+00 Other information on the energy : Total energy(eV)= -2.97415006044549E+01 ; Band energy (Ha)= -6.5978801110E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.55401469E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.37547071E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.37547071E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.1861E+00 GPa] - sigma(1 1)= 4.57206848E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.93097639E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.93097639E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 20 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 19. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS19_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0899461902184 -1.090E+00 1.891E-10 5.252E-02 6.026E-02 6.026E-02 ETOT 2 -1.0899798201887 -3.363E-05 1.897E-13 5.376E-03 1.147E-03 6.141E-02 ETOT 3 -1.0899835102773 -3.690E-06 1.069E-09 6.206E-05 5.209E-04 6.193E-02 ETOT 4 -1.0899835195162 -9.239E-09 3.898E-12 1.605E-05 3.762E-06 6.192E-02 ETOT 5 -1.0899835223770 -2.861E-09 3.170E-12 1.229E-07 4.914E-06 6.192E-02 At SCF step 5, etot is converged : for the second time, diff in etot= 2.861E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.65378119E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.37075757E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.37075757E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.1697E-12; max= 3.1697E-12 0.0000 0.0000 0.0000 1 3.16971E-12 kpt; spin; max resid(k); each band: 3.17E-12 reduced coordinates (array xred) for 2 atoms -0.097500000000 0.000000000000 0.000000000000 0.097500000000 0.000000000000 0.000000000000 rms dE/dt= 3.5748E-01; max dE/dt= 6.1918E-01; dE/dt below (all hartree) 1 -0.619176682717 0.000000000000 0.000000000000 2 0.619176682717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.51594778053000 0.00000000000000 0.00000000000000 2 0.51594778053000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.06191766827174 0.00000000000000 0.00000000000000 2 -0.06191766827174 0.00000000000000 0.00000000000000 frms,max,avg= 3.5748182E-02 6.1917668E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 3.18393431217258 0.00000000000000 0.00000000000000 2 -3.18393431217258 0.00000000000000 0.00000000000000 frms,max,avg= 1.8382453E+00 3.1839343E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.32709 Average Vxc (hartree)= -0.08427 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32709 ,Min el dens= 1.3161E-06 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 1.3161E-06 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 1.7029E-01 el/bohr^3 at reduced coord. 0.9333 0.0000 0.0000 , next max= 1.7029E-01 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.14295768152700E-01 Hartree energy = 5.61281406705421E-01 XC energy = -5.63679468302405E-01 Ewald energy = -4.62217845141597E-02 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -1.85564023009708E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.08998352237705E+00 Other information on the energy : Total energy(eV)= -2.96599607260662E+01 ; Band energy (Ha)= -6.5418863761E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.65378119E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.37075757E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.37075757E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2830E+00 GPa] - sigma(1 1)= 4.86559160E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.91710988E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.91710988E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 21 ================================================================== mkfilename : getwfk/=0, take file _WFK from output of DATASET 20. Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30 ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t12o_DS20_WFK P newkpt: treating 1 bands with npw= 752 for ikpt= 1 setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000 ================================================================================ iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor ETOT 1 -1.0867613032812 -1.087E+00 1.837E-10 5.131E-02 6.381E-02 6.381E-02 ETOT 2 -1.0867936985874 -3.240E-05 2.000E-13 5.298E-03 1.123E-03 6.494E-02 ETOT 3 -1.0867972737052 -3.575E-06 1.055E-09 6.379E-05 5.120E-04 6.545E-02 ETOT 4 -1.0867972837125 -1.001E-08 4.208E-12 1.650E-05 3.388E-06 6.545E-02 ETOT 5 -1.0867972868106 -3.098E-09 3.421E-12 1.348E-07 4.532E-06 6.544E-02 At SCF step 5, etot is converged : for the second time, diff in etot= 3.098E-09 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.74592140E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.36413666E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.36413666E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 3.4209E-12; max= 3.4209E-12 0.0000 0.0000 0.0000 1 3.42094E-12 kpt; spin; max resid(k); each band: 3.42E-12 reduced coordinates (array xred) for 2 atoms -0.100000000000 0.000000000000 0.000000000000 0.100000000000 0.000000000000 0.000000000000 rms dE/dt= 3.7783E-01; max dE/dt= 6.5443E-01; dE/dt below (all hartree) 1 -0.654425572105 0.000000000000 0.000000000000 2 0.654425572105 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.52917721080000 0.00000000000000 0.00000000000000 2 0.52917721080000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 0.06544255721047 0.00000000000000 0.00000000000000 2 -0.06544255721047 0.00000000000000 0.00000000000000 frms,max,avg= 3.7783278E-02 6.5442557E-02 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 3.36519137743142 0.00000000000000 0.00000000000000 2 -3.36519137743142 0.00000000000000 0.00000000000000 frms,max,avg= 1.9428941E+00 3.3651914E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772108000 5.291772108000 5.291772108000 angstroms Fermi (or HOMO) energy (hartree) = -0.32440 Average Vxc (hartree)= -0.08510 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.32440 ,Min el dens= 1.7148E-06 el/bohr^3 at reduced coord. 0.0667 0.5000 0.5000 , next min= 1.7148E-06 el/bohr^3 at reduced coord. 0.9333 0.5000 0.5000 ,Max el dens= 1.6521E-01 el/bohr^3 at reduced coord. 0.9333 0.0000 0.0000 , next max= 1.6521E-01 el/bohr^3 at reduced coord. 0.0667 0.0000 0.0000 -------------------------------------------------------------------------------- Components of total free energy (in Hartree) : Kinetic energy = 8.02226454708216E-01 Hartree energy = 5.49466612334282E-01 XC energy = -5.58405138627664E-01 Ewald energy = -5.85800839913710E-02 PspCore energy = -1.92143215271889E-05 Loc. psp. energy= -1.82148591691252E+00 NL psp energy= 0.00000000000000E+00 >>>>>>>>> Etotal= -1.08679728681058E+00 Other information on the energy : Total energy(eV)= -2.95732588449595E+01 ; Band energy (Ha)= -6.4879953389E-01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.74592140E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.36413666E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.36413666E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.3721E+00 GPa] - sigma(1 1)= 5.13667744E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.89763047E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.89763047E-01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 1.00794000E+00 diemac 1.00000000E+00 diemix 5.00000000E-01 ecut 1.00000000E+01 Hartree etotal1 -1.0368223891E+00 etotal2 -1.0538645432E+00 etotal3 -1.0674504850E+00 etotal4 -1.0781904896E+00 etotal5 -1.0865814785E+00 etotal6 -1.0930286804E+00 etotal7 -1.0978628207E+00 etotal8 -1.1013539124E+00 etotal9 -1.1037224213E+00 etotal10 -1.1051483730E+00 etotal11 -1.1057788247E+00 etotal12 -1.1057340254E+00 etotal13 -1.1051125108E+00 etotal14 -1.1039953253E+00 etotal15 -1.1024495225E+00 etotal16 -1.1005310615E+00 etotal17 -1.0982871941E+00 etotal18 -1.0957584182E+00 etotal19 -1.0929800578E+00 etotal20 -1.0899835224E+00 etotal21 -1.0867972868E+00 fcart1 -3.8014702241E-01 0.0000000000E+00 0.0000000000E+00 3.8014702241E-01 0.0000000000E+00 0.0000000000E+00 fcart2 -3.0402690072E-01 0.0000000000E+00 0.0000000000E+00 3.0402690072E-01 0.0000000000E+00 0.0000000000E+00 fcart3 -2.4142700591E-01 0.0000000000E+00 0.0000000000E+00 2.4142700591E-01 0.0000000000E+00 0.0000000000E+00 fcart4 -1.8981770315E-01 0.0000000000E+00 0.0000000000E+00 1.8981770315E-01 0.0000000000E+00 0.0000000000E+00 fcart5 -1.4716538362E-01 0.0000000000E+00 0.0000000000E+00 1.4716538362E-01 0.0000000000E+00 0.0000000000E+00 fcart6 -1.1182104867E-01 0.0000000000E+00 0.0000000000E+00 1.1182104867E-01 0.0000000000E+00 0.0000000000E+00 fcart7 -8.2442607944E-02 0.0000000000E+00 0.0000000000E+00 8.2442607944E-02 0.0000000000E+00 0.0000000000E+00 fcart8 -5.7935309708E-02 0.0000000000E+00 0.0000000000E+00 5.7935309708E-02 0.0000000000E+00 0.0000000000E+00 fcart9 -3.7405389304E-02 0.0000000000E+00 0.0000000000E+00 3.7405389304E-02 0.0000000000E+00 0.0000000000E+00 fcart10 -2.0123672816E-02 0.0000000000E+00 0.0000000000E+00 2.0123672816E-02 0.0000000000E+00 0.0000000000E+00 fcart11 -5.4963645520E-03 0.0000000000E+00 0.0000000000E+00 5.4963645520E-03 0.0000000000E+00 0.0000000000E+00 fcart12 6.9585355532E-03 0.0000000000E+00 0.0000000000E+00 -6.9585355532E-03 0.0000000000E+00 0.0000000000E+00 fcart13 1.7630420821E-02 0.0000000000E+00 0.0000000000E+00 -1.7630420821E-02 0.0000000000E+00 0.0000000000E+00 fcart14 2.6831911132E-02 0.0000000000E+00 0.0000000000E+00 -2.6831911132E-02 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0.0000000000E+00 8.5000000000E-02 0.0000000000E+00 0.0000000000E+00 xred16 -8.7500000000E-02 0.0000000000E+00 0.0000000000E+00 8.7500000000E-02 0.0000000000E+00 0.0000000000E+00 xred17 -9.0000000000E-02 0.0000000000E+00 0.0000000000E+00 9.0000000000E-02 0.0000000000E+00 0.0000000000E+00 xred18 -9.2500000000E-02 0.0000000000E+00 0.0000000000E+00 9.2500000000E-02 0.0000000000E+00 0.0000000000E+00 xred19 -9.5000000000E-02 0.0000000000E+00 0.0000000000E+00 9.5000000000E-02 0.0000000000E+00 0.0000000000E+00 xred20 -9.7500000000E-02 0.0000000000E+00 0.0000000000E+00 9.7500000000E-02 0.0000000000E+00 0.0000000000E+00 xred21 -1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 1.0000000000E-01 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ - Total cpu time (s,m,h): 16.8 0.28 0.005 - Total wall clock time (s,m,h): 17.1 0.28 0.005 - 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) - invars2 3.800 22.6 3.812 22.3 21 - fourwf(pot) 2.920 17.3 2.905 17.0 677 - fourdp 1.890 11.2 1.957 11.4 404 - xc:pot/=fourdp 1.450 8.6 1.470 8.6 128 - abinit(2) 1.060 6.3 1.148 6.7 1 - forces 0.880 5.2 0.835 4.9 107 - timing timab 0.400 2.4 0.410 2.4 9 - stress 0.390 2.3 0.351 2.1 21 - setsym 0.330 2.0 0.338 2.0 21 - ewald 0.270 1.6 0.231 1.4 21 - fourwf(den) 0.250 1.5 0.294 1.7 127 - vtorho (1) 0.190 1.1 0.234 1.4 107 - ewald2 0.190 1.1 0.171 1.0 21 - vtorho(4)-mkrho- 0.190 1.1 0.229 1.3 107 - symrhg(no FFT) 0.130 0.8 0.174 1.0 127 - vtowfk(ssdiag) 0.090 0.5 0.057 0.3 -1 - inwffil 0.090 0.5 0.108 0.6 21 - status 0.090 0.5 0.063 0.4 3657 - 48 others 0.420 2.5 0.342 2.0 - subtotal 15.030 89.3 15.129 88.5 ================================================================================ Calculation completed. .Delivered 6 WARNINGs and 64 COMMENTs to log file. +Overall time at end (sec) : cpu= 16.8 wall= 17.1