.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 11h58 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v1_t76/t76.abi - output file -> t76.abo - root for input files -> t76i - root for output files -> t76o DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 63 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.099 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 63 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.099 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 63 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.099 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 63 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.099 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 5 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 63 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.099 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 6 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 6. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 63 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.099 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 7 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 7. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 8 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 8. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 9 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 9. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 10 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 10. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 11 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 12 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 13 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 13. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 14 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 14. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 15 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 15. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 16 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 16. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 17 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 17. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 18 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 18. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 19 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 19. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 20 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 20. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ DATASET 21 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 21. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 69 nfft = 1728 nkpt = 2 ================================================================================ P This job should need less than 1.101 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.010 Mbytes ; DEN or POT disk file : 0.015 Mbytes. ================================================================================ -------------------------------------------------------------------------------- ------------- Echo of variables that govern the present computation ------------ -------------------------------------------------------------------------------- - - outvars: echo of selected default values - iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0 - - outvars: echo of global parameters not present in the input file - max_nthreads = 0 - -outvars: echo values of preprocessed input variables -------- acell1 1.0100000000E+01 1.0100000000E+01 1.0100000000E+01 Bohr acell2 1.0110000000E+01 1.0110000000E+01 1.0110000000E+01 Bohr acell3 1.0120000000E+01 1.0120000000E+01 1.0120000000E+01 Bohr acell4 1.0130000000E+01 1.0130000000E+01 1.0130000000E+01 Bohr acell5 1.0140000000E+01 1.0140000000E+01 1.0140000000E+01 Bohr acell6 1.0150000000E+01 1.0150000000E+01 1.0150000000E+01 Bohr acell7 1.0160000000E+01 1.0160000000E+01 1.0160000000E+01 Bohr acell8 1.0170000000E+01 1.0170000000E+01 1.0170000000E+01 Bohr acell9 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr acell10 1.0190000000E+01 1.0190000000E+01 1.0190000000E+01 Bohr acell11 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 Bohr acell12 1.0210000000E+01 1.0210000000E+01 1.0210000000E+01 Bohr acell13 1.0220000000E+01 1.0220000000E+01 1.0220000000E+01 Bohr acell14 1.0230000000E+01 1.0230000000E+01 1.0230000000E+01 Bohr acell15 1.0240000000E+01 1.0240000000E+01 1.0240000000E+01 Bohr acell16 1.0250000000E+01 1.0250000000E+01 1.0250000000E+01 Bohr acell17 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr acell18 1.0270000000E+01 1.0270000000E+01 1.0270000000E+01 Bohr acell19 1.0280000000E+01 1.0280000000E+01 1.0280000000E+01 Bohr acell20 1.0290000000E+01 1.0290000000E+01 1.0290000000E+01 Bohr acell21 1.0300000000E+01 1.0300000000E+01 1.0300000000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 3.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree enunit 2 - fftalg 312 getwfk -1 intxc 1 jdtset 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 2 natom 2 nband 4 ndtset 21 ngfft 12 12 12 nkpt 2 nline 3 nstep 10 nsym 24 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 216 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 toldfe 1.00000000E-07 Hartree typat 1 1 wtk 0.25000 0.75000 xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3361724517E+00 1.3361724517E+00 1.3361724517E+00 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3374953947E+00 1.3374953947E+00 1.3374953947E+00 xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3388183377E+00 1.3388183377E+00 1.3388183377E+00 xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3401412808E+00 1.3401412808E+00 1.3401412808E+00 xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3414642238E+00 1.3414642238E+00 1.3414642238E+00 xangst6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3427871668E+00 1.3427871668E+00 1.3427871668E+00 xangst7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3441101098E+00 1.3441101098E+00 1.3441101098E+00 xangst8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3454330528E+00 1.3454330528E+00 1.3454330528E+00 xangst9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3467559959E+00 1.3467559959E+00 1.3467559959E+00 xangst10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3480789389E+00 1.3480789389E+00 1.3480789389E+00 xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3494018819E+00 1.3494018819E+00 1.3494018819E+00 xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3507248249E+00 1.3507248249E+00 1.3507248249E+00 xangst13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3520477679E+00 1.3520477679E+00 1.3520477679E+00 xangst14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3533707110E+00 1.3533707110E+00 1.3533707110E+00 xangst15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3546936540E+00 1.3546936540E+00 1.3546936540E+00 xangst16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3560165970E+00 1.3560165970E+00 1.3560165970E+00 xangst17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3573395400E+00 1.3573395400E+00 1.3573395400E+00 xangst18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3586624831E+00 1.3586624831E+00 1.3586624831E+00 xangst19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3599854261E+00 1.3599854261E+00 1.3599854261E+00 xangst20 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3613083691E+00 1.3613083691E+00 1.3613083691E+00 xangst21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3626313121E+00 1.3626313121E+00 1.3626313121E+00 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5250000000E+00 2.5250000000E+00 2.5250000000E+00 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5275000000E+00 2.5275000000E+00 2.5275000000E+00 xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5300000000E+00 2.5300000000E+00 2.5300000000E+00 xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5325000000E+00 2.5325000000E+00 2.5325000000E+00 xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5350000000E+00 2.5350000000E+00 2.5350000000E+00 xcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5375000000E+00 2.5375000000E+00 2.5375000000E+00 xcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5400000000E+00 2.5400000000E+00 2.5400000000E+00 xcart8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5425000000E+00 2.5425000000E+00 2.5425000000E+00 xcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5450000000E+00 2.5450000000E+00 2.5450000000E+00 xcart10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5475000000E+00 2.5475000000E+00 2.5475000000E+00 xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5500000000E+00 2.5500000000E+00 2.5500000000E+00 xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5525000000E+00 2.5525000000E+00 2.5525000000E+00 xcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5550000000E+00 2.5550000000E+00 2.5550000000E+00 xcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5575000000E+00 2.5575000000E+00 2.5575000000E+00 xcart15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5600000000E+00 2.5600000000E+00 2.5600000000E+00 xcart16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5625000000E+00 2.5625000000E+00 2.5625000000E+00 xcart17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5650000000E+00 2.5650000000E+00 2.5650000000E+00 xcart18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5675000000E+00 2.5675000000E+00 2.5675000000E+00 xcart19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5700000000E+00 2.5700000000E+00 2.5700000000E+00 xcart20 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5725000000E+00 2.5725000000E+00 2.5725000000E+00 xcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5750000000E+00 2.5750000000E+00 2.5750000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ 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 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0500000 5.0500000 G(1)= -0.0990099 0.0990099 0.0990099 R(2)= 5.0500000 0.0000000 5.0500000 G(2)= 0.0990099 -0.0990099 0.0990099 R(3)= 5.0500000 5.0500000 0.0000000 G(3)= 0.0990099 0.0990099 -0.0990099 Unit cell volume ucvol= 2.5757525E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.15501 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 - 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm : epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed 2.29419171E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 62.750 62.748 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7819841966046 -8.782E+00 1.099E-02 9.513E-01 ETOT 2 -8.7862278112678 -4.244E-03 4.075E-07 2.910E-02 ETOT 3 -8.7862969713746 -6.916E-05 3.544E-07 9.042E-04 ETOT 4 -8.7862995875177 -2.616E-06 3.686E-08 6.082E-05 ETOT 5 -8.7862997982934 -2.108E-07 1.713E-09 2.349E-07 ETOT 6 -8.7862997988230 -5.296E-10 3.209E-12 1.241E-09 ETOT 7 -8.7862997988279 -4.887E-12 4.542E-14 4.207E-12 At SCF step 7, etot is converged : for the second time, diff in etot= 4.887E-12 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.49917969E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.49917969E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.49917969E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0500000, 5.0500000, ] - [ 5.0500000, 0.0000000, 5.0500000, ] - [ 5.0500000, 5.0500000, 0.0000000, ] lattice_lengths: [ 7.14178, 7.14178, 7.14178, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5757525E+02 convergence: {deltae: -4.887E-12, res2: 4.207E-12, residm: 4.542E-14, diffor: null, } etotal : -8.78629980E+00 entropy : 0.00000000E+00 fermie : 2.05126684E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -7.49917969E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -7.49917969E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -7.49917969E-05, ] pressure_GPa: 2.2063E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -1.09198761E-25, 1.09198761E-25, 4.62208355E-42, ] - [ 1.09198761E-25, -1.09198761E-25, -4.62208355E-42, ] force_length_stats: {min: 1.54430368E-25, max: 1.54430368E-25, mean: 1.54430368E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74506845 2 2.00000 1.74506856 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 23.732E-15; max= 45.423E-15 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 6.3676E-25; max dE/dt= 1.1029E-24; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.33617245168975 1.33617245168975 1.33617245168975 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 8.9160415E-26 1.0919876E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 4.5848125E-24 5.6152256E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.100000000000 10.100000000000 10.100000000000 bohr = 5.344689806759 5.344689806759 5.344689806759 angstroms prteigrs : about to open file t76o_DS1_EIG Fermi (or HOMO) energy (hartree) = 0.20513 Average Vxc (hartree)= -0.35936 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17940 0.08900 0.20513 0.20513 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.58178 Average Vxc (eV)= -9.77873 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.88176 2.42191 5.58178 5.58178 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 2.97167140755588E+00 hartree : 5.06781722827824E-01 xc : -3.55466175294659E+00 Ewald energy : -8.53354145606624E+00 psp_core : 8.90687950114922E-02 local_psp : -2.35183131278556E+00 non_local_psp : 2.08621279757530E+00 total_energy : -8.78629979882790E+00 total_energy_eV : -2.39087376534947E+02 band_energy : 3.76696382738994E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.49917969E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -7.49917969E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -7.49917969E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 2.2063E+00 GPa] - sigma(1 1)= -2.20633447E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -2.20633447E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -2.20633447E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 1. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0550000 5.0550000 G(1)= -0.0989120 0.0989120 0.0989120 R(2)= 5.0550000 0.0000000 5.0550000 G(2)= 0.0989120 -0.0989120 0.0989120 R(3)= 5.0550000 5.0550000 0.0000000 G(3)= 0.0989120 0.0989120 -0.0989120 Unit cell volume ucvol= 2.5834108E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.15288 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS1_WFK _setup2: Arith. and geom. avg. npw (full set) are 62.750 62.748 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7863519172749 -8.786E+00 1.169E-10 2.425E-04 ETOT 2 -8.7863526674952 -7.502E-07 4.104E-13 4.937E-06 ETOT 3 -8.7863526793861 -1.189E-08 6.347E-11 8.006E-08 ETOT 4 -8.7863526795057 -1.197E-10 6.228E-13 1.039E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.197E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.30818029E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.30818029E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.30818029E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0550000, 5.0550000, ] - [ 5.0550000, 0.0000000, 5.0550000, ] - [ 5.0550000, 5.0550000, 0.0000000, ] lattice_lengths: [ 7.14885, 7.14885, 7.14885, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5834108E+02 convergence: {deltae: -1.197E-10, res2: 1.039E-10, residm: 6.228E-13, diffor: null, } etotal : -8.78635268E+00 entropy : 0.00000000E+00 fermie : 2.04057126E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -6.30818029E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -6.30818029E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -6.30818029E-05, ] pressure_GPa: 1.8559E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74749892 2 2.00000 1.74749893 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.130E-14; max= 62.283E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.33749539471123 1.33749539471123 1.33749539471123 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.110000000000 10.110000000000 10.110000000000 bohr = 5.349981578845 5.349981578845 5.349981578845 angstroms prteigrs : about to open file t76o_DS2_EIG Fermi (or HOMO) energy (hartree) = 0.20406 Average Vxc (hartree)= -0.35895 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17987 0.08808 0.20406 0.20406 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.55268 Average Vxc (eV)= -9.76756 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.89444 2.39685 5.55268 5.55268 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 2.96756606449583E+00 hartree : 5.08016797207702E-01 xc : -3.55280030698792E+00 Ewald energy : -8.52510076224226E+00 psp_core : 8.88047572537468E-02 local_psp : -2.35786852613237E+00 non_local_psp : 2.08502929689954E+00 total_energy : -8.78635267950573E+00 total_energy_eV : -2.39088815491370E+02 band_energy : 3.70097886147511E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.30818029E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.30818029E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.30818029E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.8559E+00 GPa] - sigma(1 1)= -1.85593040E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.85593040E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.85593040E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 2. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0600000 5.0600000 G(1)= -0.0988142 0.0988142 0.0988142 R(2)= 5.0600000 0.0000000 5.0600000 G(2)= 0.0988142 -0.0988142 0.0988142 R(3)= 5.0600000 5.0600000 0.0000000 G(3)= 0.0988142 0.0988142 -0.0988142 Unit cell volume ucvol= 2.5910843E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.15075 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS2_WFK _setup2: Arith. and geom. avg. npw (full set) are 62.750 62.748 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7863956980328 -8.786E+00 1.047E-10 2.416E-04 ETOT 2 -8.7863964464904 -7.485E-07 4.101E-13 4.948E-06 ETOT 3 -8.7863964584338 -1.194E-08 6.349E-11 8.047E-08 ETOT 4 -8.7863964585543 -1.206E-10 6.255E-13 1.057E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.206E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.09985615E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.09985615E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.09985615E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0600000, 5.0600000, ] - [ 5.0600000, 0.0000000, 5.0600000, ] - [ 5.0600000, 5.0600000, 0.0000000, ] lattice_lengths: [ 7.15592, 7.15592, 7.15592, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5910843E+02 convergence: {deltae: -1.206E-10, res2: 1.057E-10, residm: 6.255E-13, diffor: null, } etotal : -8.78639646E+00 entropy : 0.00000000E+00 fermie : 2.02991647E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -5.09985615E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -5.09985615E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -5.09985615E-05, ] pressure_GPa: 1.5004E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -1.08982953E-25, 1.08982953E-25, -1.08982953E-25, ] - [ 1.08982953E-25, -1.08982953E-25, 1.08982953E-25, ] force_length_stats: {min: 1.88764012E-25, max: 1.88764012E-25, mean: 1.88764012E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.74993040 2 2.00000 1.74993040 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.207E-14; max= 62.548E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 6.3676E-25; max dE/dt= 1.1029E-24; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.33881833773270 1.33881833773270 1.33881833773270 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.0898295E-25 1.0898295E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.6041283E-24 5.6041283E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.120000000000 10.120000000000 10.120000000000 bohr = 5.355273350931 5.355273350931 5.355273350931 angstroms prteigrs : about to open file t76o_DS3_EIG Fermi (or HOMO) energy (hartree) = 0.20299 Average Vxc (hartree)= -0.35854 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18033 0.08716 0.20299 0.20299 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.52368 Average Vxc (eV)= -9.75640 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.90707 2.37187 5.52368 5.52368 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 2.96347568587279E+00 hartree : 5.09250505061394E-01 xc : -3.55094366719312E+00 Ewald energy : -8.51667674963135E+00 psp_core : 8.85417620924196E-02 local_psp : -2.36390365648102E+00 non_local_psp : 2.08385966172459E+00 total_energy : -8.78639645855430E+00 total_energy_eV : -2.39090006779866E+02 band_energy : 3.63518644298283E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.09985615E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -5.09985615E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -5.09985615E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.5004E+00 GPa] - sigma(1 1)= -1.50042923E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.50042923E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.50042923E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 3. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0650000 5.0650000 G(1)= -0.0987167 0.0987167 0.0987167 R(2)= 5.0650000 0.0000000 5.0650000 G(2)= 0.0987167 -0.0987167 0.0987167 R(3)= 5.0650000 5.0650000 0.0000000 G(3)= 0.0987167 0.0987167 -0.0987167 Unit cell volume ucvol= 2.5987730E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.14863 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS3_WFK _setup2: Arith. and geom. avg. npw (full set) are 62.750 62.748 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7864302133887 -8.786E+00 9.479E-11 2.406E-04 ETOT 2 -8.7864309600380 -7.466E-07 4.097E-13 4.958E-06 ETOT 3 -8.7864309720321 -1.199E-08 6.350E-11 8.087E-08 ETOT 4 -8.7864309721535 -1.214E-10 6.280E-13 1.075E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.214E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.87579209E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.87579209E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.87579209E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0650000, 5.0650000, ] - [ 5.0650000, 0.0000000, 5.0650000, ] - [ 5.0650000, 5.0650000, 0.0000000, ] lattice_lengths: [ 7.16299, 7.16299, 7.16299, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5987730E+02 convergence: {deltae: -1.214E-10, res2: 1.075E-10, residm: 6.280E-13, diffor: null, } etotal : -8.78643097E+00 entropy : 0.00000000E+00 fermie : 2.01930663E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.87579209E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -3.87579209E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -3.87579209E-05, ] pressure_GPa: 1.1403E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 5.44376843E-26, -5.44376843E-26, -5.44376843E-26, ] - [ -5.44376843E-26, 5.44376843E-26, 5.44376843E-26, ] force_length_stats: {min: 9.42888350E-26, max: 9.42888350E-26, mean: 9.42888350E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75236262 2 2.00000 1.75236262 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.280E-14; max= 62.802E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 4.5026E-25; max dE/dt= 1.1029E-24; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.34014128075417 1.34014128075417 1.34014128075417 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 5.4437684E-26 5.4437684E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 2.7992980E-24 2.7992980E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.130000000000 10.130000000000 10.130000000000 bohr = 5.360565123017 5.360565123017 5.360565123017 angstroms prteigrs : about to open file t76o_DS4_EIG Fermi (or HOMO) energy (hartree) = 0.20193 Average Vxc (hartree)= -0.35813 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18079 0.08625 0.20193 0.20193 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.49481 Average Vxc (eV)= -9.74527 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.91963 2.34698 5.49481 5.49481 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 2.95939998223570E+00 hartree : 5.10482820119304E-01 xc : -3.54909180937233E+00 Ewald energy : -8.50826936883211E+00 psp_core : 8.82798043865075E-02 local_psp : -2.36993651842158E+00 non_local_psp : 2.08270411773099E+00 total_energy : -8.78643097215352E+00 total_energy_eV : -2.39090945942662E+02 band_energy : 3.56962498324596E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.87579209E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.87579209E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.87579209E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.1403E+00 GPa] - sigma(1 1)= -1.14029721E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.14029721E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.14029721E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 4. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0700000 5.0700000 G(1)= -0.0986193 0.0986193 0.0986193 R(2)= 5.0700000 0.0000000 5.0700000 G(2)= 0.0986193 -0.0986193 0.0986193 R(3)= 5.0700000 5.0700000 0.0000000 G(3)= 0.0986193 0.0986193 -0.0986193 Unit cell volume ucvol= 2.6064769E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.14651 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS4_WFK _setup2: Arith. and geom. avg. npw (full set) are 62.750 62.748 ================================================================================ --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7864553120271 -8.786E+00 8.673E-11 2.397E-04 ETOT 2 -8.7864560568323 -7.448E-07 4.092E-13 4.968E-06 ETOT 3 -8.7864560688757 -1.204E-08 6.350E-11 8.127E-08 ETOT 4 -8.7864560689981 -1.223E-10 6.305E-13 1.093E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.223E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.63778147E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.63778147E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.63778147E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 5, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0700000, 5.0700000, ] - [ 5.0700000, 0.0000000, 5.0700000, ] - [ 5.0700000, 5.0700000, 0.0000000, ] lattice_lengths: [ 7.17006, 7.17006, 7.17006, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6064769E+02 convergence: {deltae: -1.223E-10, res2: 1.093E-10, residm: 6.305E-13, diffor: null, } etotal : -8.78645607E+00 entropy : 0.00000000E+00 fermie : 2.00874126E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -2.63778147E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -2.63778147E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -2.63778147E-05, ] pressure_GPa: 7.7606E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 5.43839982E-26, -5.43839982E-26, -5.43839982E-26, ] - [ -5.43839982E-26, 5.43839982E-26, 5.43839982E-26, ] force_length_stats: {min: 9.41958480E-26, max: 9.41958480E-26, mean: 9.41958480E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75479537 2 2.00000 1.75479537 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.351E-14; max= 63.051E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 4.5026E-25; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.34146422377565 1.34146422377565 1.34146422377565 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 5.4383998E-26 5.4383998E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 2.7965374E-24 2.7965374E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.140000000000 10.140000000000 10.140000000000 bohr = 5.365856895103 5.365856895103 5.365856895103 angstroms prteigrs : about to open file t76o_DS5_EIG Fermi (or HOMO) energy (hartree) = 0.20087 Average Vxc (hartree)= -0.35772 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18125 0.08534 0.20087 0.20087 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.46606 Average Vxc (eV)= -9.73416 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.93211 2.32219 5.46606 5.46606 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, } comment : Components of total free energy in Hartree kinetic : 2.95533867127123E+00 hartree : 5.11713694982385E-01 xc : -3.54724470963509E+00 Ewald energy : -8.49987857063799E+00 psp_core : 8.80188790253978E-02 local_psp : -2.37596714633545E+00 non_local_psp : 2.08156311233144E+00 total_energy : -8.78645606899808E+00 total_energy_eV : -2.39091628862534E+02 band_energy : 3.50429511139012E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.63778147E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -2.63778147E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -2.63778147E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 7.7606E-01 GPa] - sigma(1 1)= -7.76061972E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -7.76061972E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -7.76061972E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 6 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 6, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 63, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 5. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0750000 5.0750000 G(1)= -0.0985222 0.0985222 0.0985222 R(2)= 5.0750000 0.0000000 5.0750000 G(2)= 0.0985222 -0.0985222 0.0985222 R(3)= 5.0750000 5.0750000 0.0000000 G(3)= 0.0985222 0.0985222 -0.0985222 Unit cell volume ucvol= 2.6141959E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.14439 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS5_WFK _setup2: Arith. and geom. avg. npw (full set) are 62.750 62.748 ================================================================================ --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7864708562210 -8.786E+00 8.004E-11 2.388E-04 ETOT 2 -8.7864715991554 -7.429E-07 4.088E-13 4.977E-06 ETOT 3 -8.7864716112472 -1.209E-08 6.349E-11 8.166E-08 ETOT 4 -8.7864716113704 -1.232E-10 6.330E-13 1.111E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.232E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.38774394E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.38774394E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.38774394E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 6, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0750000, 5.0750000, ] - [ 5.0750000, 0.0000000, 5.0750000, ] - [ 5.0750000, 5.0750000, 0.0000000, ] lattice_lengths: [ 7.17713, 7.17713, 7.17713, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6141959E+02 convergence: {deltae: -1.232E-10, res2: 1.111E-10, residm: 6.330E-13, diffor: null, } etotal : -8.78647161E+00 entropy : 0.00000000E+00 fermie : 1.99821981E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.38774394E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.38774394E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.38774394E-05, ] pressure_GPa: 4.0829E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -5.43304179E-26, 5.43304179E-26, -1.62991254E-25, ] - [ 5.43304179E-26, -5.43304179E-26, 1.62991254E-25, ] force_length_stats: {min: 1.80193611E-25, max: 1.80193611E-25, mean: 1.80193611E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75722842 2 2.00000 1.75722842 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.421E-14; max= 63.296E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 1.0068E-24; max dE/dt= 2.2058E-24; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.34278716679712 1.34278716679712 1.34278716679712 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.0403483E-25 1.6299125E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.3496856E-24 8.3813465E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.150000000000 10.150000000000 10.150000000000 bohr = 5.371148667188 5.371148667188 5.371148667188 angstroms prteigrs : about to open file t76o_DS6_EIG Fermi (or HOMO) energy (hartree) = 0.19982 Average Vxc (hartree)= -0.35732 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18171 0.08443 0.19982 0.19982 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.43743 Average Vxc (eV)= -9.72306 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.94452 2.29749 5.43743 5.43743 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 6, } comment : Components of total free energy in Hartree kinetic : 2.95129148742139E+00 hartree : 5.12943092880624E-01 xc : -3.54540234896808E+00 Ewald energy : -8.49150430603639E+00 psp_core : 8.77589809286583E-02 local_psp : -2.38199561061705E+00 non_local_psp : 2.08043709302050E+00 total_energy : -8.78647161137035E+00 total_energy_eV : -2.39092051791991E+02 band_energy : 3.43919742480950E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.38774394E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.38774394E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.38774394E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.0829E-01 GPa] - sigma(1 1)= -4.08288296E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.08288296E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.08288296E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 7 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 7, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 6. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0800000 5.0800000 G(1)= -0.0984252 0.0984252 0.0984252 R(2)= 5.0800000 0.0000000 5.0800000 G(2)= 0.0984252 -0.0984252 0.0984252 R(3)= 5.0800000 5.0800000 0.0000000 G(3)= 0.0984252 0.0984252 -0.0984252 Unit cell volume ucvol= 2.6219302E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.14228 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS6_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 7, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7864767249454 -8.786E+00 3.654E-09 2.378E-04 ETOT 2 -8.7864774659931 -7.410E-07 5.924E-13 4.985E-06 ETOT 3 -8.7864774781322 -1.214E-08 6.450E-11 8.205E-08 ETOT 4 -8.7864774782563 -1.241E-10 6.376E-13 1.130E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.241E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.45350554E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.45350554E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.45350554E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 7, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0800000, 5.0800000, ] - [ 5.0800000, 0.0000000, 5.0800000, ] - [ 5.0800000, 5.0800000, 0.0000000, ] lattice_lengths: [ 7.18420, 7.18420, 7.18420, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6219302E+02 convergence: {deltae: -1.241E-10, res2: 1.130E-10, residm: 6.376E-13, diffor: null, } etotal : -8.78647748E+00 entropy : 0.00000000E+00 fermie : 1.98774174E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.45350554E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.45350554E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.45350554E-06, ] pressure_GPa: 4.2764E-02 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 5.42769431E-26, -5.42769431E-26, 1.62830829E-25, ] - [ -5.42769431E-26, 5.42769431E-26, -1.62830829E-25, ] force_length_stats: {min: 1.80016255E-25, max: 1.80016255E-25, mean: 1.80016255E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.75966160 2 2.00000 1.75966160 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.724E-14; max= 63.758E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 1.7438E-24; max dE/dt= 3.3087E-24; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.34411010981860 1.34411010981860 1.34411010981860 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 1.0393243E-25 1.6283083E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 0.00000000000000 2 -0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 5.3444202E-24 8.3730972E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.160000000000 10.160000000000 10.160000000000 bohr = 5.376440439274 5.376440439274 5.376440439274 angstroms prteigrs : about to open file t76o_DS7_EIG Fermi (or HOMO) energy (hartree) = 0.19877 Average Vxc (hartree)= -0.35691 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18216 0.08353 0.19877 0.19877 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.40892 Average Vxc (eV)= -9.71199 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.95686 2.27289 5.40892 5.40892 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 7, } comment : Components of total free energy in Hartree kinetic : 2.94725818540509E+00 hartree : 5.14170988854873E-01 xc : -3.54356471376683E+00 Ewald energy : -8.48314652620759E+00 psp_core : 8.75001050458301E-02 local_psp : -2.38802202174409E+00 non_local_psp : 2.07932650415640E+00 total_energy : -8.78647747825631E+00 total_energy_eV : -2.39092211438077E+02 band_energy : 3.37433247203740E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.45350554E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.45350554E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.45350554E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.2764E-02 GPa] - sigma(1 1)= -4.27636023E-02 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.27636023E-02 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.27636023E-02 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 8 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 8, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 7. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0850000 5.0850000 G(1)= -0.0983284 0.0983284 0.0983284 R(2)= 5.0850000 0.0000000 5.0850000 G(2)= 0.0983284 -0.0983284 0.0983284 R(3)= 5.0850000 5.0850000 0.0000000 G(3)= 0.0983284 0.0983284 -0.0983284 Unit cell volume ucvol= 2.6296798E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.14018 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS7_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 8, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7864752678977 -8.786E+00 2.952E-09 2.371E-04 ETOT 2 -8.7864760078899 -7.400E-07 6.020E-13 5.001E-06 ETOT 3 -8.7864760200934 -1.220E-08 6.458E-11 8.259E-08 ETOT 4 -8.7864760202186 -1.252E-10 6.412E-13 1.150E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.252E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.21920231E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.21920231E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.21920231E-06 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 8, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0850000, 5.0850000, ] - [ 5.0850000, 0.0000000, 5.0850000, ] - [ 5.0850000, 5.0850000, 0.0000000, ] lattice_lengths: [ 7.19128, 7.19128, 7.19128, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6296798E+02 convergence: {deltae: -1.252E-10, res2: 1.150E-10, residm: 6.412E-13, diffor: null, } etotal : -8.78647602E+00 entropy : 0.00000000E+00 fermie : 1.97730767E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 5.21920231E-06, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 5.21920231E-06, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 5.21920231E-06, ] pressure_GPa: -1.5355E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -5.42235734E-26, 5.42235734E-26, -3.79565014E-25, ] - [ 5.42235734E-26, -5.42235734E-26, 3.79565014E-25, ] force_length_stats: {min: 3.87233769E-25, max: 3.87233769E-25, mean: 3.87233769E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76209757 2 2.00000 1.76209757 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.844E-14; max= 64.122E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 1.7438E-24; max dE/dt= 3.3087E-24; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.34543305284007 1.34543305284007 1.34543305284007 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.2356952E-25 3.7956501E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.1496406E-23 1.9518016E-23 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.170000000000 10.170000000000 10.170000000000 bohr = 5.381732211360 5.381732211360 5.381732211360 angstroms prteigrs : about to open file t76o_DS8_EIG Fermi (or HOMO) energy (hartree) = 0.19773 Average Vxc (hartree)= -0.35650 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18261 0.08263 0.19773 0.19773 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.38053 Average Vxc (eV)= -9.70094 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.96912 2.24836 5.38053 5.38053 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 8, } comment : Components of total free energy in Hartree kinetic : 2.94324132722958E+00 hartree : 5.15398210210899E-01 xc : -3.54173213877979E+00 Ewald energy : -8.47480518252403E+00 psp_core : 8.72422463562210E-02 local_psp : -2.39404923634572E+00 non_local_psp : 2.07822875363427E+00 total_energy : -8.78647602021857E+00 total_energy_eV : -2.39092171762853E+02 band_energy : 3.30968482056112E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.21920231E-06 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.21920231E-06 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.21920231E-06 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.5355E-01 GPa] - sigma(1 1)= 1.53554207E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.53554207E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.53554207E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 9 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 9, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 8. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318 R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318 R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318 Unit cell volume ucvol= 2.6374446E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.13807 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS8_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 9, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7864686162695 -8.786E+00 1.342E-09 2.367E-04 ETOT 2 -8.7864693559257 -7.397E-07 6.226E-13 5.025E-06 ETOT 3 -8.7864693682106 -1.228E-08 6.474E-11 8.326E-08 ETOT 4 -8.7864693683371 -1.265E-10 6.459E-13 1.171E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.265E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.19159183E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.19159183E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.19159183E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 9, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0900000, 5.0900000, ] - [ 5.0900000, 0.0000000, 5.0900000, ] - [ 5.0900000, 5.0900000, 0.0000000, ] lattice_lengths: [ 7.19835, 7.19835, 7.19835, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6374446E+02 convergence: {deltae: -1.265E-10, res2: 1.171E-10, residm: 6.459E-13, diffor: null, } etotal : -8.78646937E+00 entropy : 0.00000000E+00 fermie : 1.96691812E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.19159183E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.19159183E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.19159183E-05, ] pressure_GPa: -3.5058E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -5.41703086E-26, 5.41703086E-26, -5.41703086E-26, ] - [ 5.41703086E-26, -5.41703086E-26, 5.41703086E-26, ] force_length_stats: {min: 9.38257268E-26, max: 9.38257268E-26, mean: 9.38257268E-26, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76453878 2 2.00000 1.76453878 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.004E-14; max= 64.586E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 4.5026E-25; max dE/dt= 1.1029E-24; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.34675599586155 1.34675599586155 1.34675599586155 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.4170309E-26 5.4170309E-26 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.7855490E-24 2.7855490E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.180000000000 10.180000000000 10.180000000000 bohr = 5.387023983446 5.387023983446 5.387023983446 angstroms prteigrs : about to open file t76o_DS9_EIG Fermi (or HOMO) energy (hartree) = 0.19669 Average Vxc (hartree)= -0.35610 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18306 0.08173 0.19669 0.19669 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.35226 Average Vxc (eV)= -9.68990 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.98132 2.22392 5.35226 5.35226 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 9, } comment : Components of total free energy in Hartree kinetic : 2.93924324542249E+00 hartree : 5.16625523951553E-01 xc : -3.53990493805547E+00 Ewald energy : -8.46648022654903E+00 psp_core : 8.69853998687012E-02 local_psp : -2.40007994900552E+00 non_local_psp : 2.07714157603022E+00 total_energy : -8.78646936833705E+00 total_energy_eV : -2.39091990755951E+02 band_energy : 3.24524056302231E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.19159183E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.19159183E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.19159183E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.5058E-01 GPa] - sigma(1 1)= 3.50578362E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.50578362E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.50578362E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 10 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 10, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 9. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0950000 5.0950000 G(1)= -0.0981354 0.0981354 0.0981354 R(2)= 5.0950000 0.0000000 5.0950000 G(2)= 0.0981354 -0.0981354 0.0981354 R(3)= 5.0950000 5.0950000 0.0000000 G(3)= 0.0981354 0.0981354 -0.0981354 Unit cell volume ucvol= 2.6452246E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.13598 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS9_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 10, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7864567345196 -8.786E+00 7.146E-10 2.363E-04 ETOT 2 -8.7864574738497 -7.393E-07 6.397E-13 5.050E-06 ETOT 3 -8.7864574862171 -1.237E-08 6.491E-11 8.394E-08 ETOT 4 -8.7864574863450 -1.278E-10 6.505E-13 1.192E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.278E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.86290015E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.86290015E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.86290015E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 10, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0950000, 5.0950000, ] - [ 5.0950000, 0.0000000, 5.0950000, ] - [ 5.0950000, 5.0950000, 0.0000000, ] lattice_lengths: [ 7.20542, 7.20542, 7.20542, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6452246E+02 convergence: {deltae: -1.278E-10, res2: 1.192E-10, residm: 6.505E-13, diffor: null, } etotal : -8.78645749E+00 entropy : 0.00000000E+00 fermie : 1.95657247E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.86290015E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.86290015E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.86290015E-05, ] pressure_GPa: -5.4808E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, -1.08234297E-25, ] - [ 0.00000000E+00, 0.00000000E+00, 1.08234297E-25, ] force_length_stats: {min: 1.08234297E-25, max: 1.08234297E-25, mean: 1.08234297E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76698518 2 2.00000 1.76698518 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.164E-14; max= 65.048E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 6.3676E-25; max dE/dt= 1.1029E-24; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.34807893888302 1.34807893888302 1.34807893888302 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 6.2489100E-26 1.0823430E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 3.2133185E-24 5.5656308E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.190000000000 10.190000000000 10.190000000000 bohr = 5.392315755532 5.392315755532 5.392315755532 angstroms prteigrs : about to open file t76o_DS10_EIG Fermi (or HOMO) energy (hartree) = 0.19566 Average Vxc (hartree)= -0.35569 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18351 0.08083 0.19566 0.19566 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.32410 Average Vxc (eV)= -9.67889 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.99344 2.19956 5.32410 5.32410 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 10, } comment : Components of total free energy in Hartree kinetic : 2.93526382213713E+00 hartree : 5.17852964731744E-01 xc : -3.53808312898482E+00 Ewald energy : -8.45817161003625E+00 psp_core : 8.67295606215005E-02 local_psp : -2.40611451604507E+00 non_local_psp : 2.07606542123082E+00 total_energy : -8.78645748634495E+00 total_energy_eV : -2.39091667430503E+02 band_energy : 3.18099996865892E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.86290015E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.86290015E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.86290015E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -5.4808E-01 GPa] - sigma(1 1)= 5.48084055E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 5.48084055E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 5.48084055E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 11 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 11, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 10. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1000000 5.1000000 G(1)= -0.0980392 0.0980392 0.0980392 R(2)= 5.1000000 0.0000000 5.1000000 G(2)= 0.0980392 -0.0980392 0.0980392 R(3)= 5.1000000 5.1000000 0.0000000 G(3)= 0.0980392 0.0980392 -0.0980392 Unit cell volume ucvol= 2.6530200E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.13388 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS10_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 11, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7864395930078 -8.786E+00 4.518E-10 2.360E-04 ETOT 2 -8.7864403320461 -7.390E-07 6.536E-13 5.074E-06 ETOT 3 -8.7864403444969 -1.245E-08 6.507E-11 8.463E-08 ETOT 4 -8.7864403446259 -1.291E-10 6.551E-13 1.214E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.291E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.53487520E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.53487520E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.53487520E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 11, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1000000, 5.1000000, ] - [ 5.1000000, 0.0000000, 5.1000000, ] - [ 5.1000000, 5.1000000, 0.0000000, ] lattice_lengths: [ 7.21249, 7.21249, 7.21249, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6530200E+02 convergence: {deltae: -1.291E-10, res2: 1.214E-10, residm: 6.551E-13, diffor: null, } etotal : -8.78644034E+00 entropy : 0.00000000E+00 fermie : 1.94627008E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 2.53487520E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.53487520E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.53487520E-05, ] pressure_GPa: -7.4579E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 2.16256369E-25, ] - [ 4.59177481E-41, -4.59177481E-41, -2.16256369E-25, ] force_length_stats: {min: 2.16256369E-25, max: 2.16256369E-25, mean: 2.16256369E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.76943672 2 2.00000 1.76943672 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.326E-14; max= 65.514E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 2.2058E-24; max dE/dt= 4.4116E-24; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.34940188190450 1.34940188190450 1.34940188190450 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.2485567E-25 2.1625637E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 6.4203363E-24 1.1120349E-23 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.200000000000 10.200000000000 10.200000000000 bohr = 5.397607527618 5.397607527618 5.397607527618 angstroms prteigrs : about to open file t76o_DS11_EIG Fermi (or HOMO) energy (hartree) = 0.19463 Average Vxc (hartree)= -0.35529 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18395 0.07994 0.19463 0.19463 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.29607 Average Vxc (eV)= -9.66789 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.00550 2.17527 5.29607 5.29607 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 11, } comment : Components of total free energy in Hartree kinetic : 2.93130294921683E+00 hartree : 5.19080575371907E-01 xc : -3.53626673313336E+00 Ewald energy : -8.44987928492837E+00 psp_core : 8.64747236820072E-02 local_psp : -2.41215332742278E+00 non_local_psp : 2.07500075258782E+00 total_energy : -8.78644034462594E+00 total_energy_eV : -2.39091200980607E+02 band_energy : 3.11696335808872E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.53487520E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.53487520E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.53487520E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -7.4579E-01 GPa] - sigma(1 1)= 7.45785906E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 7.45785906E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 7.45785906E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 12 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 12, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 11. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1050000 5.1050000 G(1)= -0.0979432 0.0979432 0.0979432 R(2)= 5.1050000 0.0000000 5.1050000 G(2)= 0.0979432 -0.0979432 0.0979432 R(3)= 5.1050000 5.1050000 0.0000000 G(3)= 0.0979432 0.0979432 -0.0979432 Unit cell volume ucvol= 2.6608307E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.13179 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS11_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7864171635282 -8.786E+00 3.184E-10 2.356E-04 ETOT 2 -8.7864179023158 -7.388E-07 6.655E-13 5.099E-06 ETOT 3 -8.7864179148504 -1.253E-08 6.523E-11 8.533E-08 ETOT 4 -8.7864179149810 -1.305E-10 6.599E-13 1.236E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.305E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.21083935E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.21083935E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.21083935E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 12, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1050000, 5.1050000, ] - [ 5.1050000, 0.0000000, 5.1050000, ] - [ 5.1050000, 5.1050000, 0.0000000, ] lattice_lengths: [ 7.21956, 7.21956, 7.21956, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6608307E+02 convergence: {deltae: -1.305E-10, res2: 1.236E-10, residm: 6.599E-13, diffor: null, } etotal : -8.78641791E+00 entropy : 0.00000000E+00 fermie : 1.93601028E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.21083935E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.21083935E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.21083935E-05, ] pressure_GPa: -9.4466E-01 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -3.24066841E-25, 3.24066841E-25, -5.40111402E-25, ] - [ 3.24066841E-25, -3.24066841E-25, 5.40111402E-25, ] force_length_stats: {min: 7.08349463E-25, max: 7.08349463E-25, mean: 7.08349463E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77189336 2 2.00000 1.77189336 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.491E-14; max= 65.987E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 3.4877E-24; max dE/dt= 2.2058E-24; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35072482492597 1.35072482492597 1.35072482492597 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 4.0896575E-25 5.4011140E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.1029863E-23 2.7773643E-23 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.210000000000 10.210000000000 10.210000000000 bohr = 5.402899299704 5.402899299704 5.402899299704 angstroms prteigrs : about to open file t76o_DS12_EIG Fermi (or HOMO) energy (hartree) = 0.19360 Average Vxc (hartree)= -0.35489 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18439 0.07905 0.19360 0.19360 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.26815 Average Vxc (eV)= -9.65692 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.01748 2.15106 5.26815 5.26815 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 12, } comment : Components of total free energy in Hartree kinetic : 2.92736052140391E+00 hartree : 5.20308402305045E-01 xc : -3.53445577382809E+00 Ewald energy : -8.44160320335645E+00 psp_core : 8.62208841465677E-02 local_psp : -2.41819678526574E+00 non_local_psp : 2.07394803961379E+00 total_energy : -8.78641791498096E+00 total_energy_eV : -2.39090590638928E+02 band_energy : 3.05313107156379E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.21083935E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.21083935E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.21083935E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -9.4466E-01 GPa] - sigma(1 1)= 9.44661391E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 9.44661391E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 9.44661391E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 13 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 13, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 12. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1100000 5.1100000 G(1)= -0.0978474 0.0978474 0.0978474 R(2)= 5.1100000 0.0000000 5.1100000 G(2)= 0.0978474 -0.0978474 0.0978474 R(3)= 5.1100000 5.1100000 0.0000000 G(3)= 0.0978474 0.0978474 -0.0978474 Unit cell volume ucvol= 2.6686566E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.12971 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS12_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 13, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7863893180096 -8.786E+00 2.413E-10 2.352E-04 ETOT 2 -8.7863900565182 -7.385E-07 6.762E-13 5.124E-06 ETOT 3 -8.7863900691359 -1.262E-08 6.539E-11 8.604E-08 ETOT 4 -8.7863900692677 -1.319E-10 6.646E-13 1.259E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.319E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.90929768E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.90929768E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.90929768E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 13, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1100000, 5.1100000, ] - [ 5.1100000, 0.0000000, 5.1100000, ] - [ 5.1100000, 5.1100000, 0.0000000, ] lattice_lengths: [ 7.22663, 7.22663, 7.22663, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6686566E+02 convergence: {deltae: -1.319E-10, res2: 1.259E-10, residm: 6.646E-13, diffor: null, } etotal : -8.78639007E+00 entropy : 0.00000000E+00 fermie : 1.92579259E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 3.90929768E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 3.90929768E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 3.90929768E-05, ] pressure_GPa: -1.1502E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -4.59177481E-41, 4.59177481E-41, 2.15833167E-25, ] - [ 0.00000000E+00, 0.00000000E+00, -2.15833167E-25, ] force_length_stats: {min: 2.15833167E-25, max: 2.15833167E-25, mean: 2.15833167E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77435490 2 2.00000 1.77435490 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.655E-14; max= 66.456E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 3.8206E-24; max dE/dt= 6.6174E-24; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35204776794745 1.35204776794745 1.35204776794745 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 1.2461134E-25 2.1583317E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 6.4077720E-24 1.1098587E-23 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.220000000000 10.220000000000 10.220000000000 bohr = 5.408191071790 5.408191071790 5.408191071790 angstroms prteigrs : about to open file t76o_DS13_EIG Fermi (or HOMO) energy (hartree) = 0.19258 Average Vxc (hartree)= -0.35448 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18483 0.07816 0.19258 0.19258 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.24035 Average Vxc (eV)= -9.64596 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.02940 2.12692 5.24035 5.24035 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 13, } comment : Components of total free energy in Hartree kinetic : 2.92343630391339E+00 hartree : 5.21536413394713E-01 xc : -3.53265023382657E+00 Ewald energy : -8.43334331763888E+00 psp_core : 8.59680371402892E-02 local_psp : -2.42424493180615E+00 non_local_psp : 2.07290765955548E+00 total_energy : -8.78639006926772E+00 total_energy_eV : -2.39089832918536E+02 band_energy : 2.98950364593468E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.90929768E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 3.90929768E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 3.90929768E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.1502E+00 GPa] - sigma(1 1)= 1.15015489E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.15015489E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.15015489E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 14 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 14, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 13. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1150000 5.1150000 G(1)= -0.0977517 0.0977517 0.0977517 R(2)= 5.1150000 0.0000000 5.1150000 G(2)= 0.0977517 -0.0977517 0.0977517 R(3)= 5.1150000 5.1150000 0.0000000 G(3)= 0.0977517 0.0977517 -0.0977517 Unit cell volume ucvol= 2.6764979E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.12762 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS13_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 14, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7863558455052 -8.786E+00 1.924E-10 2.348E-04 ETOT 2 -8.7863565836485 -7.381E-07 6.857E-13 5.147E-06 ETOT 3 -8.7863565963467 -1.270E-08 6.552E-11 8.672E-08 ETOT 4 -8.7863565964799 -1.332E-10 6.691E-13 1.281E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.332E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.63208174E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.63208174E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.63208174E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 14, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1150000, 5.1150000, ] - [ 5.1150000, 0.0000000, 5.1150000, ] - [ 5.1150000, 5.1150000, 0.0000000, ] lattice_lengths: [ 7.23370, 7.23370, 7.23370, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6764979E+02 convergence: {deltae: -1.332E-10, res2: 1.281E-10, residm: 6.691E-13, diffor: null, } etotal : -8.78635660E+00 entropy : 0.00000000E+00 fermie : 1.91561667E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.63208174E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.63208174E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.63208174E-05, ] pressure_GPa: -1.3628E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -1.07811093E-25, 1.07811093E-25, 1.07811093E-25, ] - [ 1.07811093E-25, -1.07811093E-25, -1.07811093E-25, ] force_length_stats: {min: 1.86734291E-25, max: 1.86734291E-25, mean: 1.86734291E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.77682102 2 2.00000 1.77682102 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.815E-14; max= 66.914E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 1.5597E-24; max dE/dt= 2.2058E-24; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35337071096893 1.35337071096893 1.35337071096893 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0781109E-25 1.0781109E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.5438688E-24 5.5438688E-24 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.230000000000 10.230000000000 10.230000000000 bohr = 5.413482843876 5.413482843876 5.413482843876 angstroms prteigrs : about to open file t76o_DS14_EIG Fermi (or HOMO) energy (hartree) = 0.19156 Average Vxc (hartree)= -0.35408 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18526 0.07728 0.19156 0.19156 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.21266 Average Vxc (eV)= -9.63502 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.04124 2.10285 5.21266 5.21266 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 14, } comment : Components of total free energy in Hartree kinetic : 2.91952995433864E+00 hartree : 5.22764511018065E-01 xc : -3.53085006188801E+00 Ewald energy : -8.42509958028048E+00 psp_core : 8.57161778168425E-02 local_psp : -2.43029750751929E+00 non_local_psp : 2.07187991003428E+00 total_energy : -8.78635659647995E+00 total_energy_eV : -2.39088922077659E+02 band_energy : 2.92608178088243E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.63208174E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.63208174E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.63208174E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.3628E+00 GPa] - sigma(1 1)= 1.36280527E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.36280527E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.36280527E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 15 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 15, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 14. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1200000 5.1200000 G(1)= -0.0976562 0.0976563 0.0976563 R(2)= 5.1200000 0.0000000 5.1200000 G(2)= 0.0976563 -0.0976562 0.0976563 R(3)= 5.1200000 5.1200000 0.0000000 G(3)= 0.0976563 0.0976563 -0.0976562 Unit cell volume ucvol= 2.6843546E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.12555 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS14_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 15, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7863165350469 -8.786E+00 1.593E-10 2.344E-04 ETOT 2 -8.7863172727397 -7.377E-07 6.945E-13 5.169E-06 ETOT 3 -8.7863172855161 -1.278E-08 6.564E-11 8.740E-08 ETOT 4 -8.7863172856507 -1.346E-10 6.736E-13 1.304E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.346E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.37865334E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.37865334E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.37865334E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 15, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1200000, 5.1200000, ] - [ 5.1200000, 0.0000000, 5.1200000, ] - [ 5.1200000, 5.1200000, 0.0000000, ] lattice_lengths: [ 7.24077, 7.24077, 7.24077, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6843546E+02 convergence: {deltae: -1.346E-10, res2: 1.304E-10, residm: 6.736E-13, diffor: null, } etotal : -8.78631729E+00 entropy : 0.00000000E+00 fermie : 1.90548220E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 5.37865334E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 5.37865334E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 5.37865334E-05, ] pressure_GPa: -1.5825E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -1.07705809E-25, 1.07705809E-25, 5.38529045E-25, ] - [ 1.07705809E-25, -1.07705809E-25, -5.38529045E-25, ] force_length_stats: {min: 5.59655800E-25, max: 5.59655800E-25, mean: 5.59655800E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.56443810 2 2.00000 1.56443810 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.970E-14; max= 67.359E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 3.4877E-24; max dE/dt= 2.2058E-24; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35469365399040 1.35469365399040 1.35469365399040 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.2311743E-25 5.3852904E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.6615365E-23 2.7692275E-23 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.240000000000 10.240000000000 10.240000000000 bohr = 5.418774615962 5.418774615962 5.418774615962 angstroms prteigrs : about to open file t76o_DS15_EIG Fermi (or HOMO) energy (hartree) = 0.19055 Average Vxc (hartree)= -0.35368 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18569 0.07640 0.19055 0.19055 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.18508 Average Vxc (eV)= -9.62411 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.05302 2.07885 5.18508 5.18508 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 15, } comment : Components of total free energy in Hartree kinetic : 2.91564113025577E+00 hartree : 5.23992598124812E-01 xc : -3.52905520673306E+00 Ewald energy : -8.41687194397162E+00 psp_core : 8.54653013582671E-02 local_psp : -2.43635424904436E+00 non_local_psp : 2.07086508435949E+00 total_energy : -8.78631728565070E+00 total_energy_eV : -2.39087852375595E+02 band_energy : 2.86286618398007E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.37865334E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.37865334E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.37865334E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.5825E+00 GPa] - sigma(1 1)= 1.58245418E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.58245418E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.58245418E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 16 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 16, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 15. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1250000 5.1250000 G(1)= -0.0975610 0.0975610 0.0975610 R(2)= 5.1250000 0.0000000 5.1250000 G(2)= 0.0975610 -0.0975610 0.0975610 R(3)= 5.1250000 5.1250000 0.0000000 G(3)= 0.0975610 0.0975610 -0.0975610 Unit cell volume ucvol= 2.6922266E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.12347 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS15_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 16, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7862711793479 -8.786E+00 1.356E-10 2.339E-04 ETOT 2 -8.7862719165077 -7.372E-07 7.024E-13 5.190E-06 ETOT 3 -8.7862719293599 -1.285E-08 6.574E-11 8.807E-08 ETOT 4 -8.7862719294959 -1.360E-10 6.779E-13 1.328E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.360E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.14832480E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.14832480E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.14832480E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 16, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1250000, 5.1250000, ] - [ 5.1250000, 0.0000000, 5.1250000, ] - [ 5.1250000, 5.1250000, 0.0000000, ] lattice_lengths: [ 7.24784, 7.24784, 7.24784, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6922266E+02 convergence: {deltae: -1.360E-10, res2: 1.328E-10, residm: 6.779E-13, diffor: null, } etotal : -8.78627193E+00 entropy : 0.00000000E+00 fermie : 1.89538884E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.14832480E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 6.14832480E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.14832480E-05, ] pressure_GPa: -1.8089E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -1.07600730E-25, 1.07600730E-25, -3.22802190E-25, ] - [ 1.07600730E-25, -1.07600730E-25, 3.22802190E-25, ] force_length_stats: {min: 3.56871249E-25, max: 3.56871249E-25, mean: 3.56871249E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.56677397 2 2.00000 1.56677397 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.121E-14; max= 67.792E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 2.0136E-24; max dE/dt= 4.4116E-24; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35601659701187 1.35601659701187 1.35601659701187 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.0603971E-25 3.2280219E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.0594987E-23 1.6599155E-23 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.250000000000 10.250000000000 10.250000000000 bohr = 5.424066388047 5.424066388047 5.424066388047 angstroms prteigrs : about to open file t76o_DS16_EIG Fermi (or HOMO) energy (hartree) = 0.18954 Average Vxc (hartree)= -0.35328 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18612 0.07552 0.18954 0.18954 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.15762 Average Vxc (eV)= -9.61321 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.06472 2.05492 5.15762 5.15762 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 16, } comment : Components of total free energy in Hartree kinetic : 2.91176949371037E+00 hartree : 5.25220580691180E-01 xc : -3.52726561825854E+00 Ewald energy : -8.40866036158725E+00 psp_core : 8.52154029747779E-02 local_psp : -2.44241489985005E+00 non_local_psp : 2.06986347282364E+00 total_energy : -8.78627192949588E+00 total_energy_eV : -2.39086618171855E+02 band_energy : 2.79985755648401E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.14832480E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.14832480E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.14832480E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.8089E+00 GPa] - sigma(1 1)= 1.80889930E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.80889930E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.80889930E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 17 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 17, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 16. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659 R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659 R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659 Unit cell volume ucvol= 2.7001139E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.12140 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS16_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 17, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7862195760163 -8.786E+00 1.181E-10 2.334E-04 ETOT 2 -8.7862203125645 -7.365E-07 7.096E-13 5.209E-06 ETOT 3 -8.7862203254902 -1.293E-08 6.582E-11 8.872E-08 ETOT 4 -8.7862203256275 -1.373E-10 6.821E-13 1.351E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.373E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.94026119E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.94026119E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.94026119E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 17, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1300000, 5.1300000, ] - [ 5.1300000, 0.0000000, 5.1300000, ] - [ 5.1300000, 5.1300000, 0.0000000, ] lattice_lengths: [ 7.25492, 7.25492, 7.25492, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7001139E+02 convergence: {deltae: -1.373E-10, res2: 1.351E-10, residm: 6.821E-13, diffor: null, } etotal : -8.78622033E+00 entropy : 0.00000000E+00 fermie : 1.88533627E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 6.94026119E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 6.94026119E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 6.94026119E-05, ] pressure_GPa: -2.0419E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.56911410 2 2.00000 1.56911410 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.268E-14; max= 68.213E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35733954003335 1.35733954003335 1.35733954003335 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.260000000000 10.260000000000 10.260000000000 bohr = 5.429358160133 5.429358160133 5.429358160133 angstroms prteigrs : about to open file t76o_DS17_EIG Fermi (or HOMO) energy (hartree) = 0.18853 Average Vxc (hartree)= -0.35288 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18655 0.07464 0.18853 0.18853 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.13026 Average Vxc (eV)= -9.60232 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.07635 2.03106 5.13026 5.13026 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 17, } comment : Components of total free energy in Hartree kinetic : 2.90791471254602E+00 hartree : 5.26448368246351E-01 xc : -3.52548124775108E+00 Ewald energy : -8.40046478618609E+00 psp_core : 8.49664779045727E-02 local_psp : -2.44847921219252E+00 non_local_psp : 2.06887536180524E+00 total_energy : -8.78622032562750E+00 total_energy_eV : -2.39085213959184E+02 band_energy : 2.73705658648072E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.94026119E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 6.94026119E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 6.94026119E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.0419E+00 GPa] - sigma(1 1)= 2.04189500E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.04189500E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.04189500E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 18 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 18, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 17. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1350000 5.1350000 G(1)= -0.0973710 0.0973710 0.0973710 R(2)= 5.1350000 0.0000000 5.1350000 G(2)= 0.0973710 -0.0973710 0.0973710 R(3)= 5.1350000 5.1350000 0.0000000 G(3)= 0.0973710 0.0973710 -0.0973710 Unit cell volume ucvol= 2.7080167E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.11934 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS17_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 18, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7861615287368 -8.786E+00 1.046E-10 2.329E-04 ETOT 2 -8.7861622645986 -7.359E-07 7.162E-13 5.228E-06 ETOT 3 -8.7861622775955 -1.300E-08 6.589E-11 8.936E-08 ETOT 4 -8.7861622777341 -1.386E-10 6.862E-13 1.375E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.386E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.75348813E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.75348813E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.75348813E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 18, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1350000, 5.1350000, ] - [ 5.1350000, 0.0000000, 5.1350000, ] - [ 5.1350000, 5.1350000, 0.0000000, ] lattice_lengths: [ 7.26199, 7.26199, 7.26199, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7080167E+02 convergence: {deltae: -1.386E-10, res2: 1.375E-10, residm: 6.862E-13, diffor: null, } etotal : -8.78616228E+00 entropy : 0.00000000E+00 fermie : 1.87532416E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 7.75348813E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 7.75348813E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 7.75348813E-05, ] pressure_GPa: -2.2812E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 1.07391186E-25, -1.07391186E-25, -3.22173559E-25, ] - [ -1.07391186E-25, 1.07391186E-25, 3.22173559E-25, ] force_length_stats: {min: 3.56176271E-25, max: 3.56176271E-25, mean: 3.56176271E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.57145824 2 2.00000 1.57145824 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.411E-14; max= 68.623E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 2.0136E-24; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35866248305482 1.35866248305482 1.35866248305482 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 2.0563847E-25 3.2217356E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.0574354E-23 1.6566829E-23 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.270000000000 10.270000000000 10.270000000000 bohr = 5.434649932219 5.434649932219 5.434649932219 angstroms prteigrs : about to open file t76o_DS18_EIG Fermi (or HOMO) energy (hartree) = 0.18753 Average Vxc (hartree)= -0.35248 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18698 0.07377 0.18753 0.18753 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.10302 Average Vxc (eV)= -9.59146 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.08791 2.00727 5.10302 5.10302 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 18, } comment : Components of total free energy in Hartree kinetic : 2.90407646167760E+00 hartree : 5.27675874387960E-01 xc : -3.52370204811763E+00 Ewald energy : -8.39228517100968E+00 psp_core : 8.47185214136418E-02 local_psp : -2.45454694900971E+00 non_local_psp : 2.06790103292373E+00 total_energy : -8.78616227773409E+00 total_energy_eV : -2.39083634395674E+02 band_energy : 2.67446394236580E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 7.75348813E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 7.75348813E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 7.75348813E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.2812E+00 GPa] - sigma(1 1)= 2.28115458E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.28115458E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.28115458E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 19 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 19, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 18. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1400000 5.1400000 G(1)= -0.0972763 0.0972763 0.0972763 R(2)= 5.1400000 0.0000000 5.1400000 G(2)= 0.0972763 -0.0972763 0.0972763 R(3)= 5.1400000 5.1400000 0.0000000 G(3)= 0.0972763 0.0972763 -0.0972763 Unit cell volume ucvol= 2.7159349E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.11728 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS18_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 19, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7860968483831 -8.786E+00 9.402E-11 2.323E-04 ETOT 2 -8.7860975834881 -7.351E-07 7.222E-13 5.246E-06 ETOT 3 -8.7860975965541 -1.307E-08 6.594E-11 8.999E-08 ETOT 4 -8.7860975966939 -1.399E-10 6.902E-13 1.399E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.399E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.58689938E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.58689938E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.58689938E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 19, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1400000, 5.1400000, ] - [ 5.1400000, 0.0000000, 5.1400000, ] - [ 5.1400000, 5.1400000, 0.0000000, ] lattice_lengths: [ 7.26906, 7.26906, 7.26906, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7159349E+02 convergence: {deltae: -1.399E-10, res2: 1.399E-10, residm: 6.902E-13, diffor: null, } etotal : -8.78609760E+00 entropy : 0.00000000E+00 fermie : 1.86535219E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 8.58689938E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 8.58689938E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 8.58689938E-05, ] pressure_GPa: -2.5264E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -3.21860161E-25, 3.21860161E-25, -1.07286720E-25, ] - [ 3.21860161E-25, -3.21860161E-25, 1.07286720E-25, ] force_length_stats: {min: 4.67651971E-25, max: 4.67651971E-25, mean: 4.67651971E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.57380615 2 2.00000 1.57380615 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.551E-14; max= 69.023E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 1.5597E-24; max dE/dt= 2.2058E-24; dE/dt below (all hartree) 1 -0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.35998542607630 1.35998542607630 1.35998542607630 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.6999899E-25 3.2186016E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.3883905E-23 1.6550714E-23 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.280000000000 10.280000000000 10.280000000000 bohr = 5.439941704305 5.439941704305 5.439941704305 angstroms prteigrs : about to open file t76o_DS19_EIG Fermi (or HOMO) energy (hartree) = 0.18654 Average Vxc (hartree)= -0.35208 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18740 0.07289 0.18654 0.18654 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.07588 Average Vxc (eV)= -9.58062 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.09940 1.98355 5.07588 5.07588 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 19, } comment : Components of total free energy in Hartree kinetic : 2.90025442431145E+00 hartree : 5.28903017284837E-01 xc : -3.52192797409347E+00 Ewald energy : -8.38412146948147E+00 psp_core : 8.44715287955795E-02 local_psp : -2.46061788574187E+00 non_local_psp : 2.06694076223100E+00 total_energy : -8.78609759669394E+00 total_energy_eV : -2.39081874335062E+02 band_energy : 2.61208026666461E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.58689938E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 8.58689938E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 8.58689938E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.5264E+00 GPa] - sigma(1 1)= 2.52635259E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.52635259E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.52635259E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 20 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 20, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 19. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1450000 5.1450000 G(1)= -0.0971817 0.0971817 0.0971817 R(2)= 5.1450000 0.0000000 5.1450000 G(2)= 0.0971817 -0.0971817 0.0971817 R(3)= 5.1450000 5.1450000 0.0000000 G(3)= 0.0971817 0.0971817 -0.0971817 Unit cell volume ucvol= 2.7238685E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.11522 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS19_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 20, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7860253541226 -8.786E+00 8.546E-11 2.317E-04 ETOT 2 -8.7860260884051 -7.343E-07 7.276E-13 5.263E-06 ETOT 3 -8.7860261015381 -1.313E-08 6.597E-11 9.061E-08 ETOT 4 -8.7860261016793 -1.412E-10 6.941E-13 1.424E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.412E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.43926484E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.43926484E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.43926484E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 20, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1450000, 5.1450000, ] - [ 5.1450000, 0.0000000, 5.1450000, ] - [ 5.1450000, 5.1450000, 0.0000000, ] lattice_lengths: [ 7.27613, 7.27613, 7.27613, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7238685E+02 convergence: {deltae: -1.412E-10, res2: 1.424E-10, residm: 6.941E-13, diffor: null, } etotal : -8.78602610E+00 entropy : 0.00000000E+00 fermie : 1.85542005E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 9.43926484E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 9.43926484E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 9.43926484E-05, ] pressure_GPa: -2.7771E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ -3.21547371E-25, 3.21547371E-25, -3.21547371E-25, ] - [ 3.21547371E-25, -3.21547371E-25, 3.21547371E-25, ] force_length_stats: {min: 5.56936384E-25, max: 5.56936384E-25, mean: 5.56936384E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.57615760 2 2.00000 1.57615760 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.686E-14; max= 69.412E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 2.3826E-24; max dE/dt= 4.4116E-24; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.36130836909777 1.36130836909777 1.36130836909777 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 3.2154737E-25 3.2154737E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.6534629E-23 1.6534629E-23 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.290000000000 10.290000000000 10.290000000000 bohr = 5.445233476391 5.445233476391 5.445233476391 angstroms prteigrs : about to open file t76o_DS20_EIG Fermi (or HOMO) energy (hartree) = 0.18554 Average Vxc (hartree)= -0.35168 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18782 0.07202 0.18554 0.18554 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.04885 Average Vxc (eV)= -9.56979 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.11083 1.95989 5.04885 5.04885 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 20, } comment : Components of total free energy in Hartree kinetic : 2.89644829311815E+00 hartree : 5.30129720169165E-01 xc : -3.52015898248491E+00 Ewald energy : -8.37597363520595E+00 psp_core : 8.42254953713954E-02 local_psp : -2.46669181208882E+00 non_local_psp : 2.06599481944169E+00 total_energy : -8.78602610167928E+00 total_energy_eV : -2.39079928856774E+02 band_energy : 2.54990617020338E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.43926484E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 9.43926484E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.43926484E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -2.7771E+00 GPa] - sigma(1 1)= 2.77712713E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 2.77712713E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 2.77712713E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 21 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 21, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 69, } cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 20. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1500000 5.1500000 G(1)= -0.0970874 0.0970874 0.0970874 R(2)= 5.1500000 0.0000000 5.1500000 G(2)= 0.0970874 -0.0970874 0.0970874 R(3)= 5.1500000 5.1500000 0.0000000 G(3)= 0.0970874 0.0970874 -0.0970874 Unit cell volume ucvol= 2.7318175E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12 ecut(hartree)= 3.000 => boxcut(ratio)= 2.11316 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t76o_DS20_WFK _setup2: Arith. and geom. avg. npw (full set) are 68.000 67.977 ================================================================================ --- !BeginCycle iteration_state: {dtset: 21, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-07, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.7859468744150 -8.786E+00 7.841E-11 2.311E-04 ETOT 2 -8.7859476078148 -7.334E-07 7.324E-13 5.278E-06 ETOT 3 -8.7859476210127 -1.320E-08 6.600E-11 9.123E-08 ETOT 4 -8.7859476211552 -1.425E-10 6.979E-13 1.449E-10 At SCF step 4, etot is converged : for the second time, diff in etot= 1.425E-10 < toldfe= 1.000E-07 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.03092342E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.03092342E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.03092342E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 21, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1500000, 5.1500000, ] - [ 5.1500000, 0.0000000, 5.1500000, ] - [ 5.1500000, 5.1500000, 0.0000000, ] lattice_lengths: [ 7.28320, 7.28320, 7.28320, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7318175E+02 convergence: {deltae: -1.425E-10, res2: 1.449E-10, residm: 6.979E-13, diffor: null, } etotal : -8.78594762E+00 entropy : 0.00000000E+00 fermie : 1.84552742E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.03092342E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.03092342E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.03092342E-04, ] pressure_GPa: -3.0331E+00 xred : - [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si] - [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si] cartesian_forces: # hartree/bohr - [ 1.07078396E-25, -1.07078396E-25, -5.35391982E-25, ] - [ -1.07078396E-25, 1.07078396E-25, 5.35391982E-25, ] force_length_stats: {min: 5.56395669E-25, max: 5.56395669E-25, mean: 5.56395669E-25, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.57851236 2 2.00000 1.57851236 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.819E-14; max= 69.791E-14 reduced coordinates (array xred) for 2 atoms 0.000000000000 0.000000000000 0.000000000000 0.250000000000 0.250000000000 0.250000000000 rms dE/dt= 3.2469E-24; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 1.36263131211925 1.36263131211925 1.36263131211925 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 3.2123519E-25 5.3539198E-25 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 1.6518576E-23 2.7530960E-23 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.300000000000 10.300000000000 10.300000000000 bohr = 5.450525248477 5.450525248477 5.450525248477 angstroms prteigrs : about to open file t76o_DS21_EIG Fermi (or HOMO) energy (hartree) = 0.18455 Average Vxc (hartree)= -0.35129 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18824 0.07116 0.18455 0.18455 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.02194 Average Vxc (eV)= -9.55899 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.12218 1.93629 5.02194 5.02194 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 21, } comment : Components of total free energy in Hartree kinetic : 2.89265777135599E+00 hartree : 5.31355911812562E-01 xc : -3.51839503234413E+00 Ewald energy : -8.36784162196787E+00 psp_core : 8.39804164893294E-02 local_psp : -2.47276853367535E+00 non_local_psp : 2.06506346717426E+00 total_energy : -8.78594762115521E+00 total_energy_eV : -2.39077793293108E+02 band_energy : 2.48794222664334E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.03092342E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.03092342E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.03092342E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.0331E+00 GPa] - sigma(1 1)= 3.03308092E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 3.03308092E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 3.03308092E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell1 1.0100000000E+01 1.0100000000E+01 1.0100000000E+01 Bohr acell2 1.0110000000E+01 1.0110000000E+01 1.0110000000E+01 Bohr acell3 1.0120000000E+01 1.0120000000E+01 1.0120000000E+01 Bohr acell4 1.0130000000E+01 1.0130000000E+01 1.0130000000E+01 Bohr acell5 1.0140000000E+01 1.0140000000E+01 1.0140000000E+01 Bohr acell6 1.0150000000E+01 1.0150000000E+01 1.0150000000E+01 Bohr acell7 1.0160000000E+01 1.0160000000E+01 1.0160000000E+01 Bohr acell8 1.0170000000E+01 1.0170000000E+01 1.0170000000E+01 Bohr acell9 1.0180000000E+01 1.0180000000E+01 1.0180000000E+01 Bohr acell10 1.0190000000E+01 1.0190000000E+01 1.0190000000E+01 Bohr acell11 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 Bohr acell12 1.0210000000E+01 1.0210000000E+01 1.0210000000E+01 Bohr acell13 1.0220000000E+01 1.0220000000E+01 1.0220000000E+01 Bohr acell14 1.0230000000E+01 1.0230000000E+01 1.0230000000E+01 Bohr acell15 1.0240000000E+01 1.0240000000E+01 1.0240000000E+01 Bohr acell16 1.0250000000E+01 1.0250000000E+01 1.0250000000E+01 Bohr acell17 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr acell18 1.0270000000E+01 1.0270000000E+01 1.0270000000E+01 Bohr acell19 1.0280000000E+01 1.0280000000E+01 1.0280000000E+01 Bohr acell20 1.0290000000E+01 1.0290000000E+01 1.0290000000E+01 Bohr acell21 1.0300000000E+01 1.0300000000E+01 1.0300000000E+01 Bohr amu 2.80855000E+01 diemac 1.20000000E+01 ecut 3.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree enunit 2 etotal1 -8.7862997988E+00 etotal2 -8.7863526795E+00 etotal3 -8.7863964586E+00 etotal4 -8.7864309722E+00 etotal5 -8.7864560690E+00 etotal6 -8.7864716114E+00 etotal7 -8.7864774783E+00 etotal8 -8.7864760202E+00 etotal9 -8.7864693683E+00 etotal10 -8.7864574863E+00 etotal11 -8.7864403446E+00 etotal12 -8.7864179150E+00 etotal13 -8.7863900693E+00 etotal14 -8.7863565965E+00 etotal15 -8.7863172857E+00 etotal16 -8.7862719295E+00 etotal17 -8.7862203256E+00 etotal18 -8.7861622777E+00 etotal19 -8.7860975967E+00 etotal20 -8.7860261017E+00 etotal21 -8.7859476212E+00 fcart1 -1.0919876073E-25 1.0919876073E-25 4.6220835525E-42 1.0919876073E-25 -1.0919876073E-25 -4.6220835525E-42 fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart3 -1.0898295291E-25 1.0898295291E-25 -1.0898295291E-25 1.0898295291E-25 -1.0898295291E-25 1.0898295291E-25 fcart4 5.4437684275E-26 -5.4437684275E-26 -5.4437684275E-26 -5.4437684275E-26 5.4437684275E-26 5.4437684275E-26 fcart5 5.4383998195E-26 -5.4383998195E-26 -5.4383998195E-26 -5.4383998195E-26 5.4383998195E-26 5.4383998195E-26 fcart6 -5.4330417902E-26 5.4330417902E-26 -1.6299125371E-25 5.4330417902E-26 -5.4330417902E-26 1.6299125371E-25 fcart7 5.4276943081E-26 -5.4276943081E-26 1.6283082924E-25 -5.4276943081E-26 5.4276943081E-26 -1.6283082924E-25 fcart8 -5.4223573422E-26 5.4223573422E-26 -3.7956501395E-25 5.4223573422E-26 -5.4223573422E-26 3.7956501395E-25 fcart9 -5.4170308615E-26 5.4170308615E-26 -5.4170308615E-26 5.4170308615E-26 -5.4170308615E-26 5.4170308615E-26 fcart10 0.0000000000E+00 0.0000000000E+00 -1.0823429670E-25 0.0000000000E+00 0.0000000000E+00 1.0823429670E-25 fcart11 0.0000000000E+00 0.0000000000E+00 2.1625636929E-25 4.5917748079E-41 -4.5917748079E-41 -2.1625636929E-25 fcart12 -3.2406684135E-25 3.2406684135E-25 -5.4011140225E-25 3.2406684135E-25 -3.2406684135E-25 5.4011140225E-25 fcart13 -4.5917748079E-41 4.5917748079E-41 2.1583316701E-25 0.0000000000E+00 0.0000000000E+00 -2.1583316701E-25 fcart14 -1.0781109320E-25 1.0781109320E-25 1.0781109320E-25 1.0781109320E-25 -1.0781109320E-25 -1.0781109320E-25 fcart15 -1.0770580893E-25 1.0770580893E-25 5.3852904463E-25 1.0770580893E-25 -1.0770580893E-25 -5.3852904463E-25 fcart16 -1.0760073009E-25 1.0760073009E-25 -3.2280219026E-25 1.0760073009E-25 -1.0760073009E-25 3.2280219026E-25 fcart17 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart18 1.0739118631E-25 -1.0739118631E-25 -3.2217355893E-25 -1.0739118631E-25 1.0739118631E-25 3.2217355893E-25 fcart19 -3.2186016053E-25 3.2186016053E-25 -1.0728672018E-25 3.2186016053E-25 -3.2186016053E-25 1.0728672018E-25 fcart20 -3.2154737125E-25 3.2154737125E-25 -3.2154737125E-25 3.2154737125E-25 -3.2154737125E-25 3.2154737125E-25 fcart21 1.0707839645E-25 -1.0707839645E-25 -5.3539198223E-25 -1.0707839645E-25 1.0707839645E-25 5.3539198223E-25 - fftalg 312 getwfk -1 intxc 1 jdtset 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 2 natom 2 nband 4 ndtset 21 ngfft 12 12 12 nkpt 2 nline 3 nstep 10 nsym 24 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 216 strten1 -7.4991796917E-05 -7.4991796917E-05 -7.4991796917E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 -6.3081802858E-05 -6.3081802858E-05 -6.3081802858E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 -5.0998561456E-05 -5.0998561456E-05 -5.0998561456E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 -3.8757920905E-05 -3.8757920905E-05 -3.8757920905E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten5 -2.6377814728E-05 -2.6377814728E-05 -2.6377814728E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten6 -1.3877439448E-05 -1.3877439448E-05 -1.3877439448E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten7 -1.4535055429E-06 -1.4535055429E-06 -1.4535055429E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten8 5.2192023076E-06 5.2192023076E-06 5.2192023076E-06 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten9 1.1915918333E-05 1.1915918333E-05 1.1915918333E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten10 1.8629001515E-05 1.8629001515E-05 1.8629001515E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten11 2.5348751988E-05 2.5348751988E-05 2.5348751988E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten12 3.2108393476E-05 3.2108393476E-05 3.2108393476E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten13 3.9092976783E-05 3.9092976783E-05 3.9092976783E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten14 4.6320817361E-05 4.6320817361E-05 4.6320817361E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten15 5.3786533414E-05 5.3786533414E-05 5.3786533414E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten16 6.1483247977E-05 6.1483247977E-05 6.1483247977E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten17 6.9402611940E-05 6.9402611940E-05 6.9402611940E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten18 7.7534881284E-05 7.7534881284E-05 7.7534881284E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten19 8.5868993759E-05 8.5868993759E-05 8.5868993759E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten20 9.4392648444E-05 9.4392648444E-05 9.4392648444E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten21 1.0309234243E-04 1.0309234243E-04 1.0309234243E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 0 -1 0 1 -1 0 0 -1 0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 0 1 0 1 0 0 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 toldfe 1.00000000E-07 Hartree typat 1 1 wtk 0.25000 0.75000 xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3361724517E+00 1.3361724517E+00 1.3361724517E+00 xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3374953947E+00 1.3374953947E+00 1.3374953947E+00 xangst3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3388183377E+00 1.3388183377E+00 1.3388183377E+00 xangst4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3401412808E+00 1.3401412808E+00 1.3401412808E+00 xangst5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3414642238E+00 1.3414642238E+00 1.3414642238E+00 xangst6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3427871668E+00 1.3427871668E+00 1.3427871668E+00 xangst7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3441101098E+00 1.3441101098E+00 1.3441101098E+00 xangst8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3454330528E+00 1.3454330528E+00 1.3454330528E+00 xangst9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3467559959E+00 1.3467559959E+00 1.3467559959E+00 xangst10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3480789389E+00 1.3480789389E+00 1.3480789389E+00 xangst11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3494018819E+00 1.3494018819E+00 1.3494018819E+00 xangst12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3507248249E+00 1.3507248249E+00 1.3507248249E+00 xangst13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3520477679E+00 1.3520477679E+00 1.3520477679E+00 xangst14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3533707110E+00 1.3533707110E+00 1.3533707110E+00 xangst15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3546936540E+00 1.3546936540E+00 1.3546936540E+00 xangst16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3560165970E+00 1.3560165970E+00 1.3560165970E+00 xangst17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3573395400E+00 1.3573395400E+00 1.3573395400E+00 xangst18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3586624831E+00 1.3586624831E+00 1.3586624831E+00 xangst19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3599854261E+00 1.3599854261E+00 1.3599854261E+00 xangst20 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3613083691E+00 1.3613083691E+00 1.3613083691E+00 xangst21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.3626313121E+00 1.3626313121E+00 1.3626313121E+00 xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5250000000E+00 2.5250000000E+00 2.5250000000E+00 xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5275000000E+00 2.5275000000E+00 2.5275000000E+00 xcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5300000000E+00 2.5300000000E+00 2.5300000000E+00 xcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5325000000E+00 2.5325000000E+00 2.5325000000E+00 xcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5350000000E+00 2.5350000000E+00 2.5350000000E+00 xcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5375000000E+00 2.5375000000E+00 2.5375000000E+00 xcart7 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5400000000E+00 2.5400000000E+00 2.5400000000E+00 xcart8 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5425000000E+00 2.5425000000E+00 2.5425000000E+00 xcart9 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5450000000E+00 2.5450000000E+00 2.5450000000E+00 xcart10 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5475000000E+00 2.5475000000E+00 2.5475000000E+00 xcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5500000000E+00 2.5500000000E+00 2.5500000000E+00 xcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5525000000E+00 2.5525000000E+00 2.5525000000E+00 xcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5550000000E+00 2.5550000000E+00 2.5550000000E+00 xcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5575000000E+00 2.5575000000E+00 2.5575000000E+00 xcart15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5600000000E+00 2.5600000000E+00 2.5600000000E+00 xcart16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5625000000E+00 2.5625000000E+00 2.5625000000E+00 xcart17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5650000000E+00 2.5650000000E+00 2.5650000000E+00 xcart18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5675000000E+00 2.5675000000E+00 2.5675000000E+00 xcart19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5700000000E+00 2.5700000000E+00 2.5700000000E+00 xcart20 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5725000000E+00 2.5725000000E+00 2.5725000000E+00 xcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5750000000E+00 2.5750000000E+00 2.5750000000E+00 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01 znucl 14.00000 ================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [2] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [3] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [4] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 3.3 wall= 3.8 ================================================================================ Calculation completed. .Delivered 227 WARNINGs and 46 COMMENTs to log file. +Overall time at end (sec) : cpu= 3.3 wall= 3.8