.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_t89/t89.abi - output file -> t89.abo - root for input files -> t89i - root for output files -> t89o DATASET 11 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 59 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.493 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 12 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 13 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 13. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 14 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 14. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 59 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.493 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 15 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 15. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 59 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.493 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 16 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 16. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 17 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 17. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 18 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 18. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 59 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.493 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 19 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 19. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 21 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 21. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 59 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.493 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 22 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 22. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 23 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 23. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 24 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 24. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 59 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.493 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 25 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 25. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 59 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.493 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 26 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 26. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 27 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 27. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 28 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 28. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 59 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.493 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 29 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 29. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 31 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 31. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 32 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 32. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 33 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 33. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 34 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 34. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 35 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 35. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 36 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 36. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 37 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 37. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 38 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 38. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 39 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 39. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 41 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 41. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 59 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.493 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 42 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 42. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 43 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 43. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 44 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 44. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 59 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.493 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 45 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 45. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 59 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.493 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 46 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 46. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 47 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 47. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 48 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 48. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 59 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.493 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 49 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 49. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 118 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.502 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 51 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 51. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 52 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 52. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 53 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 53. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 54 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 54. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 55 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 55. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 56 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 56. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 57 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 57. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 58 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 58. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 59 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 59. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 61 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 61. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 62 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 62. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 63 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 63. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 64 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 64. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 65 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 65. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 66 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 66. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 67 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 67. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 68 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 68. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 69 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 69. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 71 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 71. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 72 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 72. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 73 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 73. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 74 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 74. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 75 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 75. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 76 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 76. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 77 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 77. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 78 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 78. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 68 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.494 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.028 Mbytes. ================================================================================ DATASET 79 : space group P1 (# 1); Bravais aP (primitive triclinic) ================================================================================ Values of the parameters that define the memory need for DATASET 79. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001 natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 1 n1xccc = 2501 ntypat = 1 occopt = 1 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 1 mpw = 136 nfft = 3375 nkpt = 1 ================================================================================ P This job should need less than 1.504 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.004 Mbytes ; DEN or POT disk file : 0.028 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 -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 2.43050000E+01 diemac 1.00000000E+00 ecut 2.00000000E+00 Hartree - fftalg11 112 - fftalg12 112 - fftalg13 111 - fftalg14 111 - fftalg15 110 - fftalg16 110 - fftalg17 100 - fftalg18 112 - fftalg19 112 - fftalg21 112 - fftalg22 112 - fftalg23 111 - fftalg24 111 - fftalg25 110 - fftalg26 110 - fftalg27 100 - fftalg28 112 - fftalg29 112 - fftalg31 112 - fftalg32 112 - fftalg33 111 - fftalg34 111 - fftalg35 110 - fftalg36 110 - fftalg37 100 - fftalg38 112 - fftalg39 112 - fftalg41 112 - fftalg42 112 - fftalg43 111 - fftalg44 111 - fftalg45 110 - fftalg46 110 - fftalg47 100 - fftalg48 112 - fftalg49 112 - fftalg51 112 - fftalg52 112 - fftalg53 111 - fftalg54 111 - fftalg55 110 - fftalg56 110 - fftalg57 100 - fftalg58 112 - fftalg59 112 - fftalg61 112 - fftalg62 112 - fftalg63 111 - fftalg64 111 - fftalg65 110 - fftalg66 110 - fftalg67 100 - fftalg68 112 - fftalg69 112 - fftalg71 112 - fftalg72 112 - fftalg73 111 - fftalg74 111 - fftalg75 110 - fftalg76 110 - fftalg77 100 - fftalg78 112 - fftalg79 112 getwfk11 0 getwfk12 -1 getwfk13 -2 getwfk14 -3 getwfk15 -4 getwfk16 -5 getwfk17 -6 getwfk18 -7 getwfk19 -8 getwfk21 0 getwfk22 -1 getwfk23 -2 getwfk24 -3 getwfk25 -4 getwfk26 -5 getwfk27 -6 getwfk28 -7 getwfk29 -8 getwfk31 0 getwfk32 -1 getwfk33 -2 getwfk34 -3 getwfk35 -4 getwfk36 -5 getwfk37 -6 getwfk38 -7 getwfk39 -8 getwfk41 0 getwfk42 -1 getwfk43 -2 getwfk44 -3 getwfk45 -4 getwfk46 -5 getwfk47 -6 getwfk48 -7 getwfk49 -8 getwfk51 0 getwfk52 -1 getwfk53 -2 getwfk54 -3 getwfk55 -4 getwfk56 -5 getwfk57 -6 getwfk58 -7 getwfk59 -8 getwfk61 0 getwfk62 -1 getwfk63 -2 getwfk64 -3 getwfk65 -4 getwfk66 -5 getwfk67 -6 getwfk68 -7 getwfk69 -8 getwfk71 0 getwfk72 -1 getwfk73 -2 getwfk74 -3 getwfk75 -4 getwfk76 -5 getwfk77 -6 getwfk78 -7 getwfk79 -8 intxc 1 istwfk11 3 istwfk12 1 istwfk13 1 istwfk14 3 istwfk15 3 istwfk16 1 istwfk17 1 istwfk18 3 istwfk19 1 istwfk21 4 istwfk22 1 istwfk23 1 istwfk24 4 istwfk25 4 istwfk26 1 istwfk27 1 istwfk28 4 istwfk29 1 istwfk31 5 istwfk32 1 istwfk33 1 istwfk34 5 istwfk35 5 istwfk36 1 istwfk37 1 istwfk38 5 istwfk39 1 istwfk41 6 istwfk42 1 istwfk43 1 istwfk44 6 istwfk45 6 istwfk46 1 istwfk47 1 istwfk48 6 istwfk49 1 istwfk51 7 istwfk52 1 istwfk53 1 istwfk54 7 istwfk55 7 istwfk56 1 istwfk57 1 istwfk58 7 istwfk59 1 istwfk61 8 istwfk62 1 istwfk63 1 istwfk64 8 istwfk65 8 istwfk66 1 istwfk67 1 istwfk68 8 istwfk69 1 istwfk71 9 istwfk72 1 istwfk73 1 istwfk74 9 istwfk75 9 istwfk76 1 istwfk77 1 istwfk78 9 istwfk79 1 jdtset 11 12 13 14 15 16 17 18 19 21 22 23 24 25 26 27 28 29 31 32 33 34 35 36 37 38 39 41 42 43 44 45 46 47 48 49 51 52 53 54 55 56 57 58 59 61 62 63 64 65 66 67 68 69 71 72 73 74 75 76 77 78 79 kpt11 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt12 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt13 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt14 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt15 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt16 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt17 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt18 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt19 5.00000000E-01 0.00000000E+00 0.00000000E+00 kpt21 0.00000000E+00 0.00000000E+00 5.00000000E-01 kpt22 0.00000000E+00 0.00000000E+00 5.00000000E-01 kpt23 0.00000000E+00 0.00000000E+00 5.00000000E-01 kpt24 0.00000000E+00 0.00000000E+00 5.00000000E-01 kpt25 0.00000000E+00 0.00000000E+00 5.00000000E-01 kpt26 0.00000000E+00 0.00000000E+00 5.00000000E-01 kpt27 0.00000000E+00 0.00000000E+00 5.00000000E-01 kpt28 0.00000000E+00 0.00000000E+00 5.00000000E-01 kpt29 0.00000000E+00 0.00000000E+00 5.00000000E-01 kpt31 5.00000000E-01 0.00000000E+00 5.00000000E-01 kpt32 5.00000000E-01 0.00000000E+00 5.00000000E-01 kpt33 5.00000000E-01 0.00000000E+00 5.00000000E-01 kpt34 5.00000000E-01 0.00000000E+00 5.00000000E-01 kpt35 5.00000000E-01 0.00000000E+00 5.00000000E-01 kpt36 5.00000000E-01 0.00000000E+00 5.00000000E-01 kpt37 5.00000000E-01 0.00000000E+00 5.00000000E-01 kpt38 5.00000000E-01 0.00000000E+00 5.00000000E-01 kpt39 5.00000000E-01 0.00000000E+00 5.00000000E-01 kpt41 0.00000000E+00 5.00000000E-01 0.00000000E+00 kpt42 0.00000000E+00 5.00000000E-01 0.00000000E+00 kpt43 0.00000000E+00 5.00000000E-01 0.00000000E+00 kpt44 0.00000000E+00 5.00000000E-01 0.00000000E+00 kpt45 0.00000000E+00 5.00000000E-01 0.00000000E+00 kpt46 0.00000000E+00 5.00000000E-01 0.00000000E+00 kpt47 0.00000000E+00 5.00000000E-01 0.00000000E+00 kpt48 0.00000000E+00 5.00000000E-01 0.00000000E+00 kpt49 0.00000000E+00 5.00000000E-01 0.00000000E+00 kpt51 5.00000000E-01 5.00000000E-01 0.00000000E+00 kpt52 5.00000000E-01 5.00000000E-01 0.00000000E+00 kpt53 5.00000000E-01 5.00000000E-01 0.00000000E+00 kpt54 5.00000000E-01 5.00000000E-01 0.00000000E+00 kpt55 5.00000000E-01 5.00000000E-01 0.00000000E+00 kpt56 5.00000000E-01 5.00000000E-01 0.00000000E+00 kpt57 5.00000000E-01 5.00000000E-01 0.00000000E+00 kpt58 5.00000000E-01 5.00000000E-01 0.00000000E+00 kpt59 5.00000000E-01 5.00000000E-01 0.00000000E+00 kpt61 0.00000000E+00 5.00000000E-01 5.00000000E-01 kpt62 0.00000000E+00 5.00000000E-01 5.00000000E-01 kpt63 0.00000000E+00 5.00000000E-01 5.00000000E-01 kpt64 0.00000000E+00 5.00000000E-01 5.00000000E-01 kpt65 0.00000000E+00 5.00000000E-01 5.00000000E-01 kpt66 0.00000000E+00 5.00000000E-01 5.00000000E-01 kpt67 0.00000000E+00 5.00000000E-01 5.00000000E-01 kpt68 0.00000000E+00 5.00000000E-01 5.00000000E-01 kpt69 0.00000000E+00 5.00000000E-01 5.00000000E-01 kpt71 5.00000000E-01 5.00000000E-01 5.00000000E-01 kpt72 5.00000000E-01 5.00000000E-01 5.00000000E-01 kpt73 5.00000000E-01 5.00000000E-01 5.00000000E-01 kpt74 5.00000000E-01 5.00000000E-01 5.00000000E-01 kpt75 5.00000000E-01 5.00000000E-01 5.00000000E-01 kpt76 5.00000000E-01 5.00000000E-01 5.00000000E-01 kpt77 5.00000000E-01 5.00000000E-01 5.00000000E-01 kpt78 5.00000000E-01 5.00000000E-01 5.00000000E-01 kpt79 5.00000000E-01 5.00000000E-01 5.00000000E-01 kptopt 0 P mkmem 1 natom 1 nband 1 ndtset 63 ngfft 15 15 15 nkpt 1 nline 3 nstep11 20 nstep12 20 nstep13 20 nstep14 20 nstep15 20 nstep16 20 nstep17 20 nstep18 0 nstep19 0 nstep21 20 nstep22 20 nstep23 20 nstep24 20 nstep25 20 nstep26 20 nstep27 20 nstep28 0 nstep29 0 nstep31 20 nstep32 20 nstep33 20 nstep34 20 nstep35 20 nstep36 20 nstep37 20 nstep38 0 nstep39 0 nstep41 20 nstep42 20 nstep43 20 nstep44 20 nstep45 20 nstep46 20 nstep47 20 nstep48 0 nstep49 0 nstep51 20 nstep52 20 nstep53 20 nstep54 20 nstep55 20 nstep56 20 nstep57 20 nstep58 0 nstep59 0 nstep61 20 nstep62 20 nstep63 20 nstep64 20 nstep65 20 nstep66 20 nstep67 20 nstep68 0 nstep69 0 nstep71 20 nstep72 20 nstep73 20 nstep74 20 nstep75 20 nstep76 20 nstep77 20 nstep78 0 nstep79 0 nsym 1 ntypat 1 occ 2.000000 spgroup 1 tolwfr 1.00000000E-14 typat 1 xangst 5.2917720859E-01 7.9376581289E-01 1.0583544172E+00 xcart 1.0000000000E+00 1.5000000000E+00 2.0000000000E+00 xred 1.0000000000E-01 1.5000000000E-01 2.0000000000E-01 znucl 12.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 11. chkinp: Checking input parameters for consistency, jdtset= 12. chkinp: Checking input parameters for consistency, jdtset= 13. chkinp: Checking input parameters for consistency, jdtset= 14. chkinp: Checking input parameters for consistency, jdtset= 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= 21. chkinp: Checking input parameters for consistency, jdtset= 22. chkinp: Checking input parameters for consistency, jdtset= 23. chkinp: Checking input parameters for consistency, jdtset= 24. chkinp: Checking input parameters for consistency, jdtset= 25. chkinp: Checking input parameters for consistency, jdtset= 26. chkinp: Checking input parameters for consistency, jdtset= 27. chkinp: Checking input parameters for consistency, jdtset= 28. chkinp: Checking input parameters for consistency, jdtset= 29. chkinp: Checking input parameters for consistency, jdtset= 31. chkinp: Checking input parameters for consistency, jdtset= 32. chkinp: Checking input parameters for consistency, jdtset= 33. chkinp: Checking input parameters for consistency, jdtset= 34. chkinp: Checking input parameters for consistency, jdtset= 35. chkinp: Checking input parameters for consistency, jdtset= 36. chkinp: Checking input parameters for consistency, jdtset= 37. chkinp: Checking input parameters for consistency, jdtset= 38. chkinp: Checking input parameters for consistency, jdtset= 39. chkinp: Checking input parameters for consistency, jdtset= 41. chkinp: Checking input parameters for consistency, jdtset= 42. chkinp: Checking input parameters for consistency, jdtset= 43. chkinp: Checking input parameters for consistency, jdtset= 44. chkinp: Checking input parameters for consistency, jdtset= 45. chkinp: Checking input parameters for consistency, jdtset= 46. chkinp: Checking input parameters for consistency, jdtset= 47. chkinp: Checking input parameters for consistency, jdtset= 48. chkinp: Checking input parameters for consistency, jdtset= 49. chkinp: Checking input parameters for consistency, jdtset= 51. chkinp: Checking input parameters for consistency, jdtset= 52. chkinp: Checking input parameters for consistency, jdtset= 53. chkinp: Checking input parameters for consistency, jdtset= 54. chkinp: Checking input parameters for consistency, jdtset= 55. chkinp: Checking input parameters for consistency, jdtset= 56. chkinp: Checking input parameters for consistency, jdtset= 57. chkinp: Checking input parameters for consistency, jdtset= 58. chkinp: Checking input parameters for consistency, jdtset= 59. chkinp: Checking input parameters for consistency, jdtset= 61. chkinp: Checking input parameters for consistency, jdtset= 62. chkinp: Checking input parameters for consistency, jdtset= 63. chkinp: Checking input parameters for consistency, jdtset= 64. chkinp: Checking input parameters for consistency, jdtset= 65. chkinp: Checking input parameters for consistency, jdtset= 66. chkinp: Checking input parameters for consistency, jdtset= 67. chkinp: Checking input parameters for consistency, jdtset= 68. chkinp: Checking input parameters for consistency, jdtset= 69. chkinp: Checking input parameters for consistency, jdtset= 71. chkinp: Checking input parameters for consistency, jdtset= 72. chkinp: Checking input parameters for consistency, jdtset= 73. chkinp: Checking input parameters for consistency, jdtset= 74. chkinp: Checking input parameters for consistency, jdtset= 75. chkinp: Checking input parameters for consistency, jdtset= 76. chkinp: Checking input parameters for consistency, jdtset= 77. chkinp: Checking input parameters for consistency, jdtset= 78. chkinp: Checking input parameters for consistency, jdtset= 79. ================================================================================ == DATASET 11 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 11, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 --- 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/12mg.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/12mg.pspnc - Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994 - 12.00000 2.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg pspatm : epsatm= -1.54393848 --- l ekb(1:nproj) --> 0 1.755924 1 0.853613 pspatm: atomic psp has been read and splines computed -3.08787695E+00 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 11, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0410206172984 -1.041E+00 3.489E-05 9.298E-01 ETOT 2 -1.0413598965465 -3.393E-04 7.248E-09 1.105E-02 ETOT 3 -1.0413851087107 -2.521E-05 2.348E-07 1.545E-03 ETOT 4 -1.0413896839058 -4.575E-06 3.163E-08 1.089E-04 ETOT 5 -1.0413897256132 -4.171E-08 1.302E-10 1.196E-05 ETOT 6 -1.0413897269944 -1.381E-09 4.550E-12 7.390E-07 ETOT 7 -1.0413897270449 -5.051E-11 4.215E-13 5.797E-09 ETOT 8 -1.0413897270474 -2.554E-12 3.588E-14 1.800E-09 ETOT 9 -1.0413897270477 -2.172E-13 6.856E-15 1.903E-10 At SCF step 9 max residual= 6.86E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332157E-05 sigma(3 2)= 1.26998109E-13 sigma(2 2)= 1.13155902E-04 sigma(3 1)= 9.18815250E-13 sigma(3 3)= 1.13155896E-04 sigma(2 1)= 2.25222611E-12 --- !ResultsGS iteration_state: {dtset: 11, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -2.172E-13, res2: 1.903E-10, residm: 6.856E-15, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : -1.35926417E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.97332157E-05, 2.25222611E-12, 9.18815250E-13, ] - [ 2.25222611E-12, 1.13155902E-04, 1.26998109E-13, ] - [ 9.18815250E-13, 1.26998109E-13, 1.13155896E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31798758 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 68.557E-16; max= 68.557E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.5948E-07; max dE/dt= 2.1274E-07; dE/dt below (all hartree) 1 0.000000212740 0.000000148224 0.000000095232 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -2.127E-08 -1.482E-08 -9.523E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.094E-06 -7.622E-07 -4.897E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 11, } comment : Components of total free energy in Hartree kinetic : 1.79049690461462E-01 hartree : 9.09860505874316E-02 xc : -5.50981985715089E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006559006186E-01 non_local_psp : 2.93110449471340E-01 total_energy : -1.04138972704766E+00 total_energy_eV : -2.83376556105546E+01 band_energy : -2.71852834145692E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332157E-05 sigma(3 2)= 1.26998109E-13 sigma(2 2)= 1.13155902E-04 sigma(3 1)= 9.18815250E-13 sigma(3 3)= 1.13155896E-04 sigma(2 1)= 2.25222611E-12 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= -2.64004191E+00 sigma(3 2)= 3.73641273E-09 - sigma(2 2)= 3.32916103E+00 sigma(3 1)= 2.70324734E-08 - sigma(3 3)= 3.32916084E+00 sigma(2 1)= 6.62627687E-08 ================================================================================ == DATASET 12 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 12, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS11_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413897270478 -1.041E+00 5.229E-15 1.831E-11 At SCF step 1 max residual= 5.23E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467403E-14 sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971328E-13 sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653880E-13 --- !ResultsGS iteration_state: {dtset: 12, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.831E-11, residm: 5.229E-15, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : -1.35926504E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.97332559E-05, -4.79653880E-13, -1.95971328E-13, ] - [ -4.79653880E-13, 1.13155770E-04, -2.35467403E-14, ] - [ -1.95971328E-13, -2.35467403E-14, 1.13155763E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31798773 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 52.294E-16; max= 52.294E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 9.6876E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000008811 -0.000000147666 -0.000000079195 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 8.811E-10 1.477E-08 7.919E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.531E-08 7.593E-07 4.072E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS12_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 12, } comment : Components of total free energy in Hartree kinetic : 1.79049743072693E-01 hartree : 9.09860981963402E-02 xc : -5.50982033107648E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006775848523E-01 non_local_psp : 2.93110613485915E-01 total_energy : -1.04138972704784E+00 total_energy_eV : -2.83376556105595E+01 band_energy : -2.71853007425533E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467403E-14 sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971328E-13 sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653880E-13 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= -2.64004309E+00 sigma(3 2)= -6.92768900E-10 - sigma(2 2)= 3.32915712E+00 sigma(3 1)= -5.76567456E-09 - sigma(3 3)= 3.32915693E+00 sigma(2 1)= -1.41119020E-08 ================================================================================ == DATASET 13 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 13, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS11_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 13, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413897270478 -1.041E+00 5.229E-15 1.831E-11 At SCF step 1 max residual= 5.23E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467262E-14 sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971331E-13 sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653887E-13 --- !ResultsGS iteration_state: {dtset: 13, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.831E-11, residm: 5.229E-15, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : -1.35926504E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.97332559E-05, -4.79653887E-13, -1.95971331E-13, ] - [ -4.79653887E-13, 1.13155770E-04, -2.35467262E-14, ] - [ -1.95971331E-13, -2.35467262E-14, 1.13155763E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31798773 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 52.294E-16; max= 52.294E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 9.6876E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000008811 -0.000000147666 -0.000000079195 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 8.811E-10 1.477E-08 7.919E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.531E-08 7.593E-07 4.072E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS13_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 13, } comment : Components of total free energy in Hartree kinetic : 1.79049743072693E-01 hartree : 9.09860981963402E-02 xc : -5.50982033107648E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006775848523E-01 non_local_psp : 2.93110613485915E-01 total_energy : -1.04138972704784E+00 total_energy_eV : -2.83376556105595E+01 band_energy : -2.71853007425533E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467262E-14 sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971331E-13 sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653887E-13 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= -2.64004309E+00 sigma(3 2)= -6.92768485E-10 - sigma(2 2)= 3.32915712E+00 sigma(3 1)= -5.76567465E-09 - sigma(3 3)= 3.32915693E+00 sigma(2 1)= -1.41119022E-08 ================================================================================ == DATASET 14 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 14, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS11_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 14, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413897270478 -1.041E+00 5.229E-15 1.831E-11 At SCF step 1 max residual= 5.23E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467030E-14 sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971342E-13 sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653862E-13 --- !ResultsGS iteration_state: {dtset: 14, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.831E-11, residm: 5.229E-15, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : -1.35926504E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.97332559E-05, -4.79653862E-13, -1.95971342E-13, ] - [ -4.79653862E-13, 1.13155770E-04, -2.35467030E-14, ] - [ -1.95971342E-13, -2.35467030E-14, 1.13155763E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31798773 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 52.294E-16; max= 52.294E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 9.6876E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000008811 -0.000000147666 -0.000000079195 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 8.811E-10 1.477E-08 7.919E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.531E-08 7.593E-07 4.072E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS14_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 14, } comment : Components of total free energy in Hartree kinetic : 1.79049743072694E-01 hartree : 9.09860981963404E-02 xc : -5.50982033107649E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006775848524E-01 non_local_psp : 2.93110613485915E-01 total_energy : -1.04138972704785E+00 total_energy_eV : -2.83376556105595E+01 band_energy : -2.71853007425533E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467030E-14 sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971342E-13 sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653862E-13 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= -2.64004309E+00 sigma(3 2)= -6.92767804E-10 - sigma(2 2)= 3.32915712E+00 sigma(3 1)= -5.76567498E-09 - sigma(3 3)= 3.32915693E+00 sigma(2 1)= -1.41119014E-08 ================================================================================ == DATASET 15 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 15, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS11_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 15, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413897270478 -1.041E+00 5.229E-15 1.831E-11 At SCF step 1 max residual= 5.23E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467119E-14 sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971343E-13 sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653850E-13 --- !ResultsGS iteration_state: {dtset: 15, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.831E-11, residm: 5.229E-15, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : -1.35926504E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.97332559E-05, -4.79653850E-13, -1.95971343E-13, ] - [ -4.79653850E-13, 1.13155770E-04, -2.35467119E-14, ] - [ -1.95971343E-13, -2.35467119E-14, 1.13155763E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31798773 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 52.294E-16; max= 52.294E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 9.6876E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000008811 -0.000000147666 -0.000000079195 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 8.811E-10 1.477E-08 7.919E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.531E-08 7.593E-07 4.072E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS15_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 15, } comment : Components of total free energy in Hartree kinetic : 1.79049743072694E-01 hartree : 9.09860981963404E-02 xc : -5.50982033107649E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006775848524E-01 non_local_psp : 2.93110613485915E-01 total_energy : -1.04138972704785E+00 total_energy_eV : -2.83376556105595E+01 band_energy : -2.71853007425533E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467119E-14 sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971343E-13 sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653850E-13 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= -2.64004309E+00 sigma(3 2)= -6.92768064E-10 - sigma(2 2)= 3.32915712E+00 sigma(3 1)= -5.76567501E-09 - sigma(3 3)= 3.32915693E+00 sigma(2 1)= -1.41119011E-08 ================================================================================ == DATASET 16 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 16, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS11_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 16, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413897270478 -1.041E+00 5.229E-15 1.831E-11 At SCF step 1 max residual= 5.23E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467111E-14 sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971308E-13 sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653879E-13 --- !ResultsGS iteration_state: {dtset: 16, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.831E-11, residm: 5.229E-15, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : -1.35926504E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.97332559E-05, -4.79653879E-13, -1.95971308E-13, ] - [ -4.79653879E-13, 1.13155770E-04, -2.35467111E-14, ] - [ -1.95971308E-13, -2.35467111E-14, 1.13155763E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31798773 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 52.294E-16; max= 52.294E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 9.6876E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000008811 -0.000000147666 -0.000000079195 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 8.811E-10 1.477E-08 7.919E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.531E-08 7.593E-07 4.072E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS16_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 16, } comment : Components of total free energy in Hartree kinetic : 1.79049743072694E-01 hartree : 9.09860981963403E-02 xc : -5.50982033107649E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006775848523E-01 non_local_psp : 2.93110613485915E-01 total_energy : -1.04138972704784E+00 total_energy_eV : -2.83376556105595E+01 band_energy : -2.71853007425533E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467111E-14 sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971308E-13 sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653879E-13 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= -2.64004309E+00 sigma(3 2)= -6.92768041E-10 - sigma(2 2)= 3.32915712E+00 sigma(3 1)= -5.76567396E-09 - sigma(3 3)= 3.32915693E+00 sigma(2 1)= -1.41119019E-08 ================================================================================ == DATASET 17 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 17, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS11_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 17, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413897270478 -1.041E+00 5.229E-15 1.831E-11 At SCF step 1 max residual= 5.23E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467341E-14 sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971305E-13 sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653902E-13 --- !ResultsGS iteration_state: {dtset: 17, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.831E-11, residm: 5.229E-15, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : -1.35926504E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.97332559E-05, -4.79653902E-13, -1.95971305E-13, ] - [ -4.79653902E-13, 1.13155770E-04, -2.35467341E-14, ] - [ -1.95971305E-13, -2.35467341E-14, 1.13155763E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31798773 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 52.294E-16; max= 52.294E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 9.6876E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000008811 -0.000000147666 -0.000000079195 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 8.811E-10 1.477E-08 7.919E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.531E-08 7.593E-07 4.072E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS17_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 17, } comment : Components of total free energy in Hartree kinetic : 1.79049743072693E-01 hartree : 9.09860981963403E-02 xc : -5.50982033107649E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006775848524E-01 non_local_psp : 2.93110613485915E-01 total_energy : -1.04138972704784E+00 total_energy_eV : -2.83376556105595E+01 band_energy : -2.71853007425533E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332559E-05 sigma(3 2)= -2.35467341E-14 sigma(2 2)= 1.13155770E-04 sigma(3 1)= -1.95971305E-13 sigma(3 3)= 1.13155763E-04 sigma(2 1)= -4.79653902E-13 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= -2.64004309E+00 sigma(3 2)= -6.92768719E-10 - sigma(2 2)= 3.32915712E+00 sigma(3 1)= -5.76567387E-09 - sigma(3 3)= 3.32915693E+00 sigma(2 1)= -1.41119026E-08 ================================================================================ == DATASET 18 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 18, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS11_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332157E-05 sigma(3 2)= 1.26998109E-13 sigma(2 2)= 1.13155902E-04 sigma(3 1)= 9.18815250E-13 sigma(3 3)= 1.13155896E-04 sigma(2 1)= 2.25222611E-12 --- !ResultsGS iteration_state: {dtset: 18, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.97332157E-05, 2.25222611E-12, 9.18815250E-13, ] - [ 2.25222611E-12, 1.13155902E-04, 1.26998109E-13, ] - [ 9.18815250E-13, 1.26998109E-13, 1.13155896E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31798758 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 32.847E-15; max= 32.847E-15 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS18_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 18, } comment : Components of total free energy in Hartree kinetic : 1.79049690461462E-01 hartree : 9.09860505874316E-02 xc : -5.50981985715089E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006559006186E-01 non_local_psp : 2.93110449471340E-01 total_energy : -1.04138972704766E+00 total_energy_eV : -2.83376556105546E+01 band_energy : -2.71852834145692E-01 ... ================================================================================ == DATASET 19 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 19, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS11_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97332157E-05 sigma(3 2)= 1.26998111E-13 sigma(2 2)= 1.13155902E-04 sigma(3 1)= 9.18815262E-13 sigma(3 3)= 1.13155896E-04 sigma(2 1)= 2.25222611E-12 --- !ResultsGS iteration_state: {dtset: 19, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.97332157E-05, 2.25222611E-12, 9.18815262E-13, ] - [ 2.25222611E-12, 1.13155902E-04, 1.26998111E-13, ] - [ 9.18815262E-13, 1.26998111E-13, 1.13155896E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31798758 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 32.847E-15; max= 32.847E-15 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS19_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 19, } comment : Components of total free energy in Hartree kinetic : 1.79049690461461E-01 hartree : 9.09860505874316E-02 xc : -5.50981985715089E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006559006186E-01 non_local_psp : 2.93110449471340E-01 total_energy : -1.04138972704766E+00 total_energy_eV : -2.83376556105546E+01 band_energy : -2.71852834145692E-01 ... ================================================================================ == DATASET 21 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 21, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 21, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0409647188649 -1.041E+00 2.330E-04 8.772E-01 ETOT 2 -1.0413501605422 -3.854E-04 4.978E-08 2.744E-02 ETOT 3 -1.0413793408878 -2.918E-05 5.379E-07 2.760E-03 ETOT 4 -1.0413891947780 -9.854E-06 1.349E-07 3.819E-04 ETOT 5 -1.0413897174583 -5.227E-07 3.905E-09 4.056E-05 ETOT 6 -1.0413897243976 -6.939E-09 3.996E-11 8.919E-07 ETOT 7 -1.0413897270725 -2.675E-09 1.642E-11 6.455E-08 ETOT 8 -1.0413897270845 -1.202E-11 5.716E-14 4.290E-09 ETOT 9 -1.0413897270847 -1.819E-13 8.679E-15 2.409E-10 At SCF step 9 max residual= 8.68E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155871E-04 sigma(3 2)= 2.08215023E-12 sigma(2 2)= 1.13155859E-04 sigma(3 1)= 1.32954868E-12 sigma(3 3)= -8.97332363E-05 sigma(2 1)= 2.13955195E-13 --- !ResultsGS iteration_state: {dtset: 21, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.819E-13, res2: 2.409E-10, residm: 8.679E-15, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : -1.35926463E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155871E-04, 2.13955195E-13, 1.32954868E-12, ] - [ 2.13955195E-13, 1.13155859E-04, 2.08215023E-12, ] - [ 1.32954868E-12, 2.08215023E-12, -8.97332363E-05, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31980536 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 86.795E-16; max= 86.795E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.0911E-07; max dE/dt= 8.1046E-10; dE/dt below (all hartree) 1 0.000000000810 -0.000000012516 -0.000000188564 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -8.105E-11 1.252E-09 1.886E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -4.168E-09 6.436E-08 9.696E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS21_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 21, } comment : Components of total free energy in Hartree kinetic : 1.79049714958406E-01 hartree : 9.09860695508270E-02 xc : -5.50982003098270E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006625811464E-01 non_local_psp : 2.93110490162398E-01 total_energy : -1.04138972708472E+00 total_energy_eV : -2.83376556115631E+01 band_energy : -2.71852925065981E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155871E-04 sigma(3 2)= 2.08215023E-12 sigma(2 2)= 1.13155859E-04 sigma(3 1)= 1.32954868E-12 sigma(3 3)= -8.97332363E-05 sigma(2 1)= 2.13955195E-13 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= 3.32916011E+00 sigma(3 2)= 6.12589645E-08 - sigma(2 2)= 3.32915975E+00 sigma(3 1)= 3.91166662E-08 - sigma(3 3)= -2.64004252E+00 sigma(2 1)= 6.29477810E-09 ================================================================================ == DATASET 22 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 22, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 21. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS21_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 22, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413897270848 -1.041E+00 2.627E-15 1.339E-11 At SCF step 1 max residual= 2.63E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63754253E-13 sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28796652E-13 sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93050026E-14 --- !ResultsGS iteration_state: {dtset: 22, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.339E-11, residm: 2.627E-15, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : -1.35926495E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155808E-04, -5.93050026E-14, -4.28796652E-13, ] - [ -5.93050026E-14, 1.13155796E-04, -6.63754253E-13, ] - [ -4.28796652E-13, -6.63754253E-13, -8.97332688E-05, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31980544 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.269E-16; max= 26.269E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 8.4822E-08; max dE/dt= 2.9047E-08; dE/dt below (all hartree) 1 -0.000000034719 -0.000000139769 0.000000029047 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 3.472E-09 1.398E-08 -2.905E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.785E-07 7.187E-07 -1.494E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS22_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 22, } comment : Components of total free energy in Hartree kinetic : 1.79049729941778E-01 hartree : 9.09860879015119E-02 xc : -5.50982023446867E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006736335018E-01 non_local_psp : 2.93110587700396E-01 total_energy : -1.04138972708482E+00 total_energy_eV : -2.83376556115656E+01 band_energy : -2.71852990273128E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63754253E-13 sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28796652E-13 sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93050026E-14 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= 3.32915825E+00 sigma(3 2)= -1.95283211E-08 - sigma(2 2)= 3.32915789E+00 sigma(3 1)= -1.26156309E-08 - sigma(3 3)= -2.64004347E+00 sigma(2 1)= -1.74481312E-09 ================================================================================ == DATASET 23 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 23, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 21. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS21_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 23, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413897270848 -1.041E+00 2.627E-15 1.339E-11 At SCF step 1 max residual= 2.63E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63754257E-13 sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28796659E-13 sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93049966E-14 --- !ResultsGS iteration_state: {dtset: 23, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.339E-11, residm: 2.627E-15, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : -1.35926495E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155808E-04, -5.93049966E-14, -4.28796659E-13, ] - [ -5.93049966E-14, 1.13155796E-04, -6.63754257E-13, ] - [ -4.28796659E-13, -6.63754257E-13, -8.97332688E-05, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31980544 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.269E-16; max= 26.269E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 8.4822E-08; max dE/dt= 2.9047E-08; dE/dt below (all hartree) 1 -0.000000034719 -0.000000139769 0.000000029047 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 3.472E-09 1.398E-08 -2.905E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.785E-07 7.187E-07 -1.494E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS23_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 23, } comment : Components of total free energy in Hartree kinetic : 1.79049729941778E-01 hartree : 9.09860879015119E-02 xc : -5.50982023446866E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006736335018E-01 non_local_psp : 2.93110587700396E-01 total_energy : -1.04138972708482E+00 total_energy_eV : -2.83376556115656E+01 band_energy : -2.71852990273128E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63754257E-13 sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28796659E-13 sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93049966E-14 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= 3.32915825E+00 sigma(3 2)= -1.95283212E-08 - sigma(2 2)= 3.32915789E+00 sigma(3 1)= -1.26156311E-08 - sigma(3 3)= -2.64004347E+00 sigma(2 1)= -1.74481295E-09 ================================================================================ == DATASET 24 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 24, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 21. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS21_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 24, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413897270848 -1.041E+00 2.627E-15 1.339E-11 At SCF step 1 max residual= 2.63E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63754218E-13 sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28796576E-13 sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93049899E-14 --- !ResultsGS iteration_state: {dtset: 24, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.339E-11, residm: 2.627E-15, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : -1.35926495E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155808E-04, -5.93049899E-14, -4.28796576E-13, ] - [ -5.93049899E-14, 1.13155796E-04, -6.63754218E-13, ] - [ -4.28796576E-13, -6.63754218E-13, -8.97332688E-05, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31980544 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.269E-16; max= 26.269E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 8.4822E-08; max dE/dt= 2.9047E-08; dE/dt below (all hartree) 1 -0.000000034719 -0.000000139769 0.000000029047 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 3.472E-09 1.398E-08 -2.905E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.785E-07 7.187E-07 -1.494E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS24_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 24, } comment : Components of total free energy in Hartree kinetic : 1.79049729941778E-01 hartree : 9.09860879015119E-02 xc : -5.50982023446867E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006736335018E-01 non_local_psp : 2.93110587700397E-01 total_energy : -1.04138972708482E+00 total_energy_eV : -2.83376556115656E+01 band_energy : -2.71852990273128E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63754218E-13 sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28796576E-13 sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93049899E-14 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= 3.32915825E+00 sigma(3 2)= -1.95283200E-08 - sigma(2 2)= 3.32915789E+00 sigma(3 1)= -1.26156287E-08 - sigma(3 3)= -2.64004347E+00 sigma(2 1)= -1.74481275E-09 ================================================================================ == DATASET 25 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 25, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 21. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS21_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 25, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413897270848 -1.041E+00 2.627E-15 1.339E-11 At SCF step 1 max residual= 2.63E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63754230E-13 sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28796577E-13 sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93049838E-14 --- !ResultsGS iteration_state: {dtset: 25, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.339E-11, residm: 2.627E-15, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : -1.35926495E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155808E-04, -5.93049838E-14, -4.28796577E-13, ] - [ -5.93049838E-14, 1.13155796E-04, -6.63754230E-13, ] - [ -4.28796577E-13, -6.63754230E-13, -8.97332688E-05, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31980544 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.269E-16; max= 26.269E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 8.4822E-08; max dE/dt= 2.9047E-08; dE/dt below (all hartree) 1 -0.000000034719 -0.000000139769 0.000000029047 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 3.472E-09 1.398E-08 -2.905E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.785E-07 7.187E-07 -1.494E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS25_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 25, } comment : Components of total free energy in Hartree kinetic : 1.79049729941778E-01 hartree : 9.09860879015119E-02 xc : -5.50982023446866E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006736335018E-01 non_local_psp : 2.93110587700397E-01 total_energy : -1.04138972708482E+00 total_energy_eV : -2.83376556115656E+01 band_energy : -2.71852990273128E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63754230E-13 sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28796577E-13 sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93049838E-14 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= 3.32915825E+00 sigma(3 2)= -1.95283204E-08 - sigma(2 2)= 3.32915789E+00 sigma(3 1)= -1.26156287E-08 - sigma(3 3)= -2.64004347E+00 sigma(2 1)= -1.74481257E-09 ================================================================================ == DATASET 26 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 26, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 21. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS21_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 26, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413897270848 -1.041E+00 2.627E-15 1.339E-11 At SCF step 1 max residual= 2.63E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63754280E-13 sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28796651E-13 sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93050178E-14 --- !ResultsGS iteration_state: {dtset: 26, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.339E-11, residm: 2.627E-15, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : -1.35926495E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155808E-04, -5.93050178E-14, -4.28796651E-13, ] - [ -5.93050178E-14, 1.13155796E-04, -6.63754280E-13, ] - [ -4.28796651E-13, -6.63754280E-13, -8.97332688E-05, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31980544 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.269E-16; max= 26.269E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 8.4822E-08; max dE/dt= 2.9047E-08; dE/dt below (all hartree) 1 -0.000000034719 -0.000000139769 0.000000029047 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 3.472E-09 1.398E-08 -2.905E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.785E-07 7.187E-07 -1.494E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS26_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 26, } comment : Components of total free energy in Hartree kinetic : 1.79049729941778E-01 hartree : 9.09860879015119E-02 xc : -5.50982023446866E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006736335018E-01 non_local_psp : 2.93110587700396E-01 total_energy : -1.04138972708482E+00 total_energy_eV : -2.83376556115656E+01 band_energy : -2.71852990273128E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63754280E-13 sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28796651E-13 sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93050178E-14 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= 3.32915825E+00 sigma(3 2)= -1.95283218E-08 - sigma(2 2)= 3.32915789E+00 sigma(3 1)= -1.26156309E-08 - sigma(3 3)= -2.64004347E+00 sigma(2 1)= -1.74481357E-09 ================================================================================ == DATASET 27 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 27, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 21. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS21_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 27, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413897270848 -1.041E+00 2.627E-15 1.339E-11 At SCF step 1 max residual= 2.63E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63754243E-13 sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28796644E-13 sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93050227E-14 --- !ResultsGS iteration_state: {dtset: 27, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.339E-11, residm: 2.627E-15, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : -1.35926495E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155808E-04, -5.93050227E-14, -4.28796644E-13, ] - [ -5.93050227E-14, 1.13155796E-04, -6.63754243E-13, ] - [ -4.28796644E-13, -6.63754243E-13, -8.97332688E-05, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31980544 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.269E-16; max= 26.269E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 8.4822E-08; max dE/dt= 2.9047E-08; dE/dt below (all hartree) 1 -0.000000034719 -0.000000139769 0.000000029047 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 3.472E-09 1.398E-08 -2.905E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.785E-07 7.187E-07 -1.494E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS27_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13256 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 27, } comment : Components of total free energy in Hartree kinetic : 1.79049729941778E-01 hartree : 9.09860879015119E-02 xc : -5.50982023446867E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006736335018E-01 non_local_psp : 2.93110587700396E-01 total_energy : -1.04138972708482E+00 total_energy_eV : -2.83376556115656E+01 band_energy : -2.71852990273128E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155808E-04 sigma(3 2)= -6.63754243E-13 sigma(2 2)= 1.13155796E-04 sigma(3 1)= -4.28796644E-13 sigma(3 3)= -8.97332688E-05 sigma(2 1)= -5.93050227E-14 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= 3.32915825E+00 sigma(3 2)= -1.95283208E-08 - sigma(2 2)= 3.32915789E+00 sigma(3 1)= -1.26156307E-08 - sigma(3 3)= -2.64004347E+00 sigma(2 1)= -1.74481371E-09 ================================================================================ == DATASET 28 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 28, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 21. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS21_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155871E-04 sigma(3 2)= 2.08215025E-12 sigma(2 2)= 1.13155859E-04 sigma(3 1)= 1.32954869E-12 sigma(3 3)= -8.97332363E-05 sigma(2 1)= 2.13955203E-13 --- !ResultsGS iteration_state: {dtset: 28, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155871E-04, 2.13955203E-13, 1.32954869E-12, ] - [ 2.13955203E-13, 1.13155859E-04, 2.08215025E-12, ] - [ 1.32954869E-12, 2.08215025E-12, -8.97332363E-05, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31980536 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 18.112E-15; max= 18.112E-15 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS28_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 28, } comment : Components of total free energy in Hartree kinetic : 1.79049714958406E-01 hartree : 9.09860695508272E-02 xc : -5.50982003098271E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006625811464E-01 non_local_psp : 2.93110490162398E-01 total_energy : -1.04138972708472E+00 total_energy_eV : -2.83376556115631E+01 band_energy : -2.71852925065981E-01 ... ================================================================================ == DATASET 29 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 29, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 21. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS21_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155871E-04 sigma(3 2)= 2.08215024E-12 sigma(2 2)= 1.13155859E-04 sigma(3 1)= 1.32954869E-12 sigma(3 3)= -8.97332363E-05 sigma(2 1)= 2.13955199E-13 --- !ResultsGS iteration_state: {dtset: 29, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -1.04138973E+00 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155871E-04, 2.13955199E-13, 1.32954869E-12, ] - [ 2.13955199E-13, 1.13155859E-04, 2.08215024E-12, ] - [ 1.32954869E-12, 2.08215024E-12, -8.97332363E-05, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31980536 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 18.112E-15; max= 18.112E-15 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS29_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 29, } comment : Components of total free energy in Hartree kinetic : 1.79049714958406E-01 hartree : 9.09860695508272E-02 xc : -5.50982003098271E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83006625811464E-01 non_local_psp : 2.93110490162398E-01 total_energy : -1.04138972708472E+00 total_energy_eV : -2.83376556115631E+01 band_energy : -2.71852925065981E-01 ... ================================================================================ == DATASET 31 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 31, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 31, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0064086479002 -1.006E+00 2.131E-04 1.321E+00 ETOT 2 -1.0075858515747 -1.177E-03 2.963E-08 5.506E-02 ETOT 3 -1.0076473004545 -6.145E-05 3.848E-07 3.139E-03 ETOT 4 -1.0076559658231 -8.665E-06 9.798E-08 6.511E-04 ETOT 5 -1.0076588086793 -2.843E-06 1.201E-08 8.564E-05 ETOT 6 -1.0076588819250 -7.325E-08 3.377E-10 1.264E-05 ETOT 7 -1.0076588834619 -1.537E-09 3.461E-12 5.899E-07 ETOT 8 -1.0076588835194 -5.745E-11 3.222E-13 2.463E-08 ETOT 9 -1.0076588835213 -1.910E-12 1.528E-14 7.423E-09 ETOT 10 -1.0076588835219 -5.804E-13 4.777E-15 3.685E-10 At SCF step 10 max residual= 4.78E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612156E-05 sigma(3 2)= 1.99848347E-13 sigma(2 2)= 1.17842164E-04 sigma(3 1)= -3.68173307E-11 sigma(3 3)= -8.66612331E-05 sigma(2 1)= -1.11761326E-13 --- !ResultsGS iteration_state: {dtset: 31, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -5.804E-13, res2: 3.685E-10, residm: 4.777E-15, diffor: null, } etotal : -1.00765888E+00 entropy : 0.00000000E+00 fermie : -1.06568076E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66612156E-05, -1.11761326E-13, -3.68173307E-11, ] - [ -1.11761326E-13, 1.17842164E-04, 1.99848347E-13, ] - [ -3.68173307E-11, 1.99848347E-13, -8.66612331E-05, ] pressure_GPa: 5.4410E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36333297 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 47.768E-16; max= 47.768E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.1526E-07; max dE/dt= 1.9854E-07; dE/dt below (all hartree) 1 0.000000008363 0.000000198539 0.000000019070 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -8.363E-10 -1.985E-08 -1.907E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -4.300E-08 -1.021E-06 -9.806E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS31_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.11991 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 31, } comment : Components of total free energy in Hartree kinetic : 2.55100319154177E-01 hartree : 1.19977779733204E-01 xc : -5.77719622052074E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59629729932472E-01 non_local_psp : 3.25159742421920E-01 total_energy : -1.00765888352187E+00 total_energy_eV : -2.74197926794525E+01 band_energy : -2.13136151433774E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612156E-05 sigma(3 2)= 1.99848347E-13 sigma(2 2)= 1.17842164E-04 sigma(3 1)= -3.68173307E-11 sigma(3 3)= -8.66612331E-05 sigma(2 1)= -1.11761326E-13 -Cartesian components of stress tensor (GPa) [Pressure= 5.4410E-01 GPa] - sigma(1 1)= -2.54966056E+00 sigma(3 2)= 5.87974038E-09 - sigma(2 2)= 3.46703559E+00 sigma(3 1)= -1.08320309E-06 - sigma(3 3)= -2.54966107E+00 sigma(2 1)= -3.28813119E-09 ================================================================================ == DATASET 32 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 32, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 31. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS31_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 32, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076588835220 -1.008E+00 8.971E-15 2.093E-11 At SCF step 1 max residual= 8.97E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682179E-13 sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646364E-11 sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33061038E-14 --- !ResultsGS iteration_state: {dtset: 32, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 2.093E-11, residm: 8.971E-15, diffor: null, } etotal : -1.00765888E+00 entropy : 0.00000000E+00 fermie : -1.06568010E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66612050E-05, 6.33061038E-14, 5.51646364E-11, ] - [ 6.33061038E-14, 1.17842234E-04, -1.58682179E-13, ] - [ 5.51646364E-11, -1.58682179E-13, -8.66612233E-05, ] pressure_GPa: 5.4409E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36333292 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 89.707E-16; max= 89.707E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.1382E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000004305 -0.000000196925 -0.000000008152 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.305E-10 1.969E-08 8.152E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.214E-08 1.013E-06 4.192E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS32_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.11991 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 32, } comment : Components of total free energy in Hartree kinetic : 2.55100303663031E-01 hartree : 1.19977765554091E-01 xc : -5.77719608556987E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59629668268682E-01 non_local_psp : 3.25159696933200E-01 total_energy : -1.00765888352197E+00 total_energy_eV : -2.74197926794553E+01 band_energy : -2.13136020351407E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682179E-13 sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646364E-11 sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33061038E-14 -Cartesian components of stress tensor (GPa) [Pressure= 5.4409E-01 GPa] - sigma(1 1)= -2.54966025E+00 sigma(3 2)= -4.66859010E-09 - sigma(2 2)= 3.46703765E+00 sigma(3 1)= 1.62299936E-06 - sigma(3 3)= -2.54966079E+00 sigma(2 1)= 1.86252956E-09 ================================================================================ == DATASET 33 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 33, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 31. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS31_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 33, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076588835220 -1.008E+00 8.971E-15 2.093E-11 At SCF step 1 max residual= 8.97E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682225E-13 sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646363E-11 sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33060754E-14 --- !ResultsGS iteration_state: {dtset: 33, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 2.093E-11, residm: 8.971E-15, diffor: null, } etotal : -1.00765888E+00 entropy : 0.00000000E+00 fermie : -1.06568010E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66612050E-05, 6.33060754E-14, 5.51646363E-11, ] - [ 6.33060754E-14, 1.17842234E-04, -1.58682225E-13, ] - [ 5.51646363E-11, -1.58682225E-13, -8.66612233E-05, ] pressure_GPa: 5.4409E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36333292 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 89.707E-16; max= 89.707E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.1382E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000004305 -0.000000196925 -0.000000008152 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.305E-10 1.969E-08 8.152E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.214E-08 1.013E-06 4.192E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS33_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.11991 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 33, } comment : Components of total free energy in Hartree kinetic : 2.55100303663031E-01 hartree : 1.19977765554091E-01 xc : -5.77719608556987E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59629668268682E-01 non_local_psp : 3.25159696933200E-01 total_energy : -1.00765888352197E+00 total_energy_eV : -2.74197926794553E+01 band_energy : -2.13136020351407E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682225E-13 sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646363E-11 sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33060754E-14 -Cartesian components of stress tensor (GPa) [Pressure= 5.4409E-01 GPa] - sigma(1 1)= -2.54966025E+00 sigma(3 2)= -4.66859147E-09 - sigma(2 2)= 3.46703765E+00 sigma(3 1)= 1.62299936E-06 - sigma(3 3)= -2.54966079E+00 sigma(2 1)= 1.86252873E-09 ================================================================================ == DATASET 34 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 34, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 31. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS31_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 34, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076588835220 -1.008E+00 8.971E-15 2.093E-11 At SCF step 1 max residual= 8.97E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682172E-13 sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646366E-11 sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33060623E-14 --- !ResultsGS iteration_state: {dtset: 34, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 2.093E-11, residm: 8.971E-15, diffor: null, } etotal : -1.00765888E+00 entropy : 0.00000000E+00 fermie : -1.06568010E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66612050E-05, 6.33060623E-14, 5.51646366E-11, ] - [ 6.33060623E-14, 1.17842234E-04, -1.58682172E-13, ] - [ 5.51646366E-11, -1.58682172E-13, -8.66612233E-05, ] pressure_GPa: 5.4409E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36333292 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 89.707E-16; max= 89.707E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.1382E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000004305 -0.000000196925 -0.000000008152 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.305E-10 1.969E-08 8.152E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.214E-08 1.013E-06 4.192E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS34_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.11991 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 34, } comment : Components of total free energy in Hartree kinetic : 2.55100303663031E-01 hartree : 1.19977765554091E-01 xc : -5.77719608556987E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59629668268682E-01 non_local_psp : 3.25159696933200E-01 total_energy : -1.00765888352197E+00 total_energy_eV : -2.74197926794553E+01 band_energy : -2.13136020351407E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682172E-13 sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646366E-11 sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33060623E-14 -Cartesian components of stress tensor (GPa) [Pressure= 5.4409E-01 GPa] - sigma(1 1)= -2.54966025E+00 sigma(3 2)= -4.66858989E-09 - sigma(2 2)= 3.46703765E+00 sigma(3 1)= 1.62299937E-06 - sigma(3 3)= -2.54966079E+00 sigma(2 1)= 1.86252834E-09 ================================================================================ == DATASET 35 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 35, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 31. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS31_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 35, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076588835220 -1.008E+00 8.971E-15 2.093E-11 At SCF step 1 max residual= 8.97E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682094E-13 sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646366E-11 sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33061120E-14 --- !ResultsGS iteration_state: {dtset: 35, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 2.093E-11, residm: 8.971E-15, diffor: null, } etotal : -1.00765888E+00 entropy : 0.00000000E+00 fermie : -1.06568010E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66612050E-05, 6.33061120E-14, 5.51646366E-11, ] - [ 6.33061120E-14, 1.17842234E-04, -1.58682094E-13, ] - [ 5.51646366E-11, -1.58682094E-13, -8.66612233E-05, ] pressure_GPa: 5.4409E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36333292 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 89.707E-16; max= 89.707E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.1382E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000004305 -0.000000196925 -0.000000008152 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.305E-10 1.969E-08 8.152E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.214E-08 1.013E-06 4.192E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS35_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.11991 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 35, } comment : Components of total free energy in Hartree kinetic : 2.55100303663031E-01 hartree : 1.19977765554091E-01 xc : -5.77719608556987E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59629668268682E-01 non_local_psp : 3.25159696933200E-01 total_energy : -1.00765888352197E+00 total_energy_eV : -2.74197926794553E+01 band_energy : -2.13136020351407E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682094E-13 sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646366E-11 sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33061120E-14 -Cartesian components of stress tensor (GPa) [Pressure= 5.4409E-01 GPa] - sigma(1 1)= -2.54966025E+00 sigma(3 2)= -4.66858759E-09 - sigma(2 2)= 3.46703765E+00 sigma(3 1)= 1.62299937E-06 - sigma(3 3)= -2.54966079E+00 sigma(2 1)= 1.86252980E-09 ================================================================================ == DATASET 36 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 36, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 31. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS31_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 36, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076588835220 -1.008E+00 8.971E-15 2.093E-11 At SCF step 1 max residual= 8.97E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682187E-13 sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646363E-11 sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33061079E-14 --- !ResultsGS iteration_state: {dtset: 36, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 2.093E-11, residm: 8.971E-15, diffor: null, } etotal : -1.00765888E+00 entropy : 0.00000000E+00 fermie : -1.06568010E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66612050E-05, 6.33061079E-14, 5.51646363E-11, ] - [ 6.33061079E-14, 1.17842234E-04, -1.58682187E-13, ] - [ 5.51646363E-11, -1.58682187E-13, -8.66612233E-05, ] pressure_GPa: 5.4409E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36333292 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 89.707E-16; max= 89.707E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.1382E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000004305 -0.000000196925 -0.000000008152 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.305E-10 1.969E-08 8.152E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.214E-08 1.013E-06 4.192E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS36_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.11991 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 36, } comment : Components of total free energy in Hartree kinetic : 2.55100303663031E-01 hartree : 1.19977765554091E-01 xc : -5.77719608556987E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59629668268682E-01 non_local_psp : 3.25159696933200E-01 total_energy : -1.00765888352197E+00 total_energy_eV : -2.74197926794553E+01 band_energy : -2.13136020351407E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682187E-13 sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646363E-11 sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33061079E-14 -Cartesian components of stress tensor (GPa) [Pressure= 5.4409E-01 GPa] - sigma(1 1)= -2.54966025E+00 sigma(3 2)= -4.66859035E-09 - sigma(2 2)= 3.46703765E+00 sigma(3 1)= 1.62299936E-06 - sigma(3 3)= -2.54966079E+00 sigma(2 1)= 1.86252968E-09 ================================================================================ == DATASET 37 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 37, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 31. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS31_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 37, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076588835220 -1.008E+00 8.971E-15 2.093E-11 At SCF step 1 max residual= 8.97E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682195E-13 sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646363E-11 sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33060949E-14 --- !ResultsGS iteration_state: {dtset: 37, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 2.093E-11, residm: 8.971E-15, diffor: null, } etotal : -1.00765888E+00 entropy : 0.00000000E+00 fermie : -1.06568010E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66612050E-05, 6.33060949E-14, 5.51646363E-11, ] - [ 6.33060949E-14, 1.17842234E-04, -1.58682195E-13, ] - [ 5.51646363E-11, -1.58682195E-13, -8.66612233E-05, ] pressure_GPa: 5.4409E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36333292 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 89.707E-16; max= 89.707E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.1382E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000004305 -0.000000196925 -0.000000008152 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 4.305E-10 1.969E-08 8.152E-10 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.214E-08 1.013E-06 4.192E-08 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS37_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.11991 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 37, } comment : Components of total free energy in Hartree kinetic : 2.55100303663031E-01 hartree : 1.19977765554091E-01 xc : -5.77719608556987E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59629668268682E-01 non_local_psp : 3.25159696933200E-01 total_energy : -1.00765888352197E+00 total_energy_eV : -2.74197926794553E+01 band_energy : -2.13136020351407E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612050E-05 sigma(3 2)= -1.58682195E-13 sigma(2 2)= 1.17842234E-04 sigma(3 1)= 5.51646363E-11 sigma(3 3)= -8.66612233E-05 sigma(2 1)= 6.33060949E-14 -Cartesian components of stress tensor (GPa) [Pressure= 5.4409E-01 GPa] - sigma(1 1)= -2.54966025E+00 sigma(3 2)= -4.66859057E-09 - sigma(2 2)= 3.46703765E+00 sigma(3 1)= 1.62299936E-06 - sigma(3 3)= -2.54966079E+00 sigma(2 1)= 1.86252930E-09 ================================================================================ == DATASET 38 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 38, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 31. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS31_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612156E-05 sigma(3 2)= 1.99848365E-13 sigma(2 2)= 1.17842164E-04 sigma(3 1)= -3.68173308E-11 sigma(3 3)= -8.66612331E-05 sigma(2 1)= -1.11761313E-13 --- !ResultsGS iteration_state: {dtset: 38, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -1.00765888E+00 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66612156E-05, -1.11761313E-13, -3.68173308E-11, ] - [ -1.11761313E-13, 1.17842164E-04, 1.99848365E-13, ] - [ -3.68173308E-11, 1.99848365E-13, -8.66612331E-05, ] pressure_GPa: 5.4410E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36333297 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.286E-15; max= 25.286E-15 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS38_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 38, } comment : Components of total free energy in Hartree kinetic : 2.55100319154177E-01 hartree : 1.19977779733204E-01 xc : -5.77719622052074E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59629729932473E-01 non_local_psp : 3.25159742421920E-01 total_energy : -1.00765888352187E+00 total_energy_eV : -2.74197926794525E+01 band_energy : -2.13136151433774E-01 ... ================================================================================ == DATASET 39 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 39, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 31. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS31_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66612156E-05 sigma(3 2)= 1.99848377E-13 sigma(2 2)= 1.17842164E-04 sigma(3 1)= -3.68173308E-11 sigma(3 3)= -8.66612331E-05 sigma(2 1)= -1.11761325E-13 --- !ResultsGS iteration_state: {dtset: 39, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -1.00765888E+00 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66612156E-05, -1.11761325E-13, -3.68173308E-11, ] - [ -1.11761325E-13, 1.17842164E-04, 1.99848377E-13, ] - [ -3.68173308E-11, 1.99848377E-13, -8.66612331E-05, ] pressure_GPa: 5.4410E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36333297 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.286E-15; max= 25.286E-15 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS39_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.0000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 39, } comment : Components of total free energy in Hartree kinetic : 2.55100319154177E-01 hartree : 1.19977779733204E-01 xc : -5.77719622052074E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59629729932472E-01 non_local_psp : 3.25159742421920E-01 total_energy : -1.00765888352187E+00 total_energy_eV : -2.74197926794525E+01 band_energy : -2.13136151433774E-01 ... ================================================================================ == DATASET 41 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 41, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 41, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0409582874732 -1.041E+00 6.664E-05 8.189E-01 ETOT 2 -1.0413469111901 -3.886E-04 3.959E-08 1.499E-02 ETOT 3 -1.0413805027011 -3.359E-05 5.587E-07 3.290E-03 ETOT 4 -1.0413888213535 -8.319E-06 8.500E-08 2.897E-05 ETOT 5 -1.0413889414497 -1.201E-07 1.670E-09 5.438E-06 ETOT 6 -1.0413889537662 -1.232E-08 1.075E-10 6.150E-08 ETOT 7 -1.0413889538462 -7.996E-11 2.509E-13 8.448E-09 ETOT 8 -1.0413889538477 -1.568E-12 7.192E-14 1.628E-09 ETOT 9 -1.0413889538494 -1.666E-12 1.484E-14 2.447E-11 ETOT 10 -1.0413889538494 0.000E+00 2.895E-15 5.049E-12 At SCF step 10 max residual= 2.89E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288239E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82226984E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683227E-14 --- !ResultsGS iteration_state: {dtset: 41, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: 0.000E+00, res2: 5.049E-12, residm: 2.895E-15, diffor: null, } etotal : -1.04138895E+00 entropy : 0.00000000E+00 fermie : -1.35925722E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155977E-04, -7.48683227E-14, 1.82226984E-14, ] - [ -7.48683227E-14, -8.97366458E-05, -1.51288239E-13, ] - [ 1.82226984E-14, -1.51288239E-13, 1.13155958E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31823781 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 28.946E-16; max= 28.946E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.2443E-07; max dE/dt= 1.6994E-07; dE/dt below (all hartree) 1 0.000000169940 0.000000030043 0.000000129111 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.699E-08 -3.004E-09 -1.291E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -8.739E-07 -1.545E-07 -6.639E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS41_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13302 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 41, } comment : Components of total free energy in Hartree kinetic : 1.79050410884012E-01 hartree : 9.09866768331683E-02 xc : -5.50981814552195E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83008084209743E-01 non_local_psp : 2.93111230041976E-01 total_energy : -1.04138895384940E+00 total_energy_eV : -2.83376345707599E+01 band_energy : -2.71851443438380E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288239E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82226984E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683227E-14 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= 3.32916322E+00 sigma(3 2)= -4.45105290E-09 - sigma(2 2)= -2.64014283E+00 sigma(3 1)= 5.36130207E-10 - sigma(3 3)= 3.32916265E+00 sigma(2 1)= -2.20270173E-09 ================================================================================ == DATASET 42 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 42, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 41. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS41_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 42, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413889538494 -1.041E+00 9.096E-15 3.240E-28 At SCF step 1 max residual= 9.10E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288256E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227067E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683284E-14 --- !ResultsGS iteration_state: {dtset: 42, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 3.240E-28, residm: 9.096E-15, diffor: null, } etotal : -1.04138895E+00 entropy : 0.00000000E+00 fermie : -1.35925730E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155977E-04, -7.48683284E-14, 1.82227067E-14, ] - [ -7.48683284E-14, -8.97366458E-05, -1.51288256E-13, ] - [ 1.82227067E-14, -1.51288256E-13, 1.13155958E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31823781 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 90.962E-16; max= 90.962E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 2.5737E-07; max dE/dt= 3.0755E-07; dE/dt below (all hartree) 1 0.000000307549 0.000000223815 0.000000232448 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.075E-08 -2.238E-08 -2.324E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.581E-06 -1.151E-06 -1.195E-06 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS42_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13302 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 42, } comment : Components of total free energy in Hartree kinetic : 1.79050410884012E-01 hartree : 9.09866768331683E-02 xc : -5.50981814552195E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83008084209743E-01 non_local_psp : 2.93111230041976E-01 total_energy : -1.04138895384940E+00 total_energy_eV : -2.83376345707599E+01 band_energy : -2.71851460331760E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288256E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227067E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683284E-14 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= 3.32916322E+00 sigma(3 2)= -4.45105342E-09 - sigma(2 2)= -2.64014283E+00 sigma(3 1)= 5.36130451E-10 - sigma(3 3)= 3.32916265E+00 sigma(2 1)= -2.20270190E-09 ================================================================================ == DATASET 43 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 43, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 41. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS41_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 43, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413889538494 -1.041E+00 9.096E-15 4.911E-28 At SCF step 1 max residual= 9.10E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288241E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227078E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683326E-14 --- !ResultsGS iteration_state: {dtset: 43, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 4.911E-28, residm: 9.096E-15, diffor: null, } etotal : -1.04138895E+00 entropy : 0.00000000E+00 fermie : -1.35925730E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155977E-04, -7.48683326E-14, 1.82227078E-14, ] - [ -7.48683326E-14, -8.97366458E-05, -1.51288241E-13, ] - [ 1.82227078E-14, -1.51288241E-13, 1.13155958E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31823781 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 90.962E-16; max= 90.962E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 2.5737E-07; max dE/dt= 3.0755E-07; dE/dt below (all hartree) 1 0.000000307549 0.000000223815 0.000000232448 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.075E-08 -2.238E-08 -2.324E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.581E-06 -1.151E-06 -1.195E-06 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS43_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13302 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 43, } comment : Components of total free energy in Hartree kinetic : 1.79050410884012E-01 hartree : 9.09866768331683E-02 xc : -5.50981814552195E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83008084209743E-01 non_local_psp : 2.93111230041976E-01 total_energy : -1.04138895384940E+00 total_energy_eV : -2.83376345707599E+01 band_energy : -2.71851460331760E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288241E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227078E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683326E-14 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= 3.32916322E+00 sigma(3 2)= -4.45105298E-09 - sigma(2 2)= -2.64014283E+00 sigma(3 1)= 5.36130483E-10 - sigma(3 3)= 3.32916265E+00 sigma(2 1)= -2.20270202E-09 ================================================================================ == DATASET 44 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 44, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 41. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS41_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 44, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413889538494 -1.041E+00 9.096E-15 1.336E-30 At SCF step 1 max residual= 9.10E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288244E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227157E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683258E-14 --- !ResultsGS iteration_state: {dtset: 44, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.336E-30, residm: 9.096E-15, diffor: null, } etotal : -1.04138895E+00 entropy : 0.00000000E+00 fermie : -1.35925730E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155977E-04, -7.48683258E-14, 1.82227157E-14, ] - [ -7.48683258E-14, -8.97366458E-05, -1.51288244E-13, ] - [ 1.82227157E-14, -1.51288244E-13, 1.13155958E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31823781 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 90.962E-16; max= 90.962E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 2.5737E-07; max dE/dt= 3.0755E-07; dE/dt below (all hartree) 1 0.000000307549 0.000000223815 0.000000232448 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.075E-08 -2.238E-08 -2.324E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.581E-06 -1.151E-06 -1.195E-06 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS44_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13302 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 44, } comment : Components of total free energy in Hartree kinetic : 1.79050410884012E-01 hartree : 9.09866768331683E-02 xc : -5.50981814552195E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83008084209743E-01 non_local_psp : 2.93111230041976E-01 total_energy : -1.04138895384940E+00 total_energy_eV : -2.83376345707599E+01 band_energy : -2.71851460331759E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288244E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227157E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683258E-14 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= 3.32916322E+00 sigma(3 2)= -4.45105305E-09 - sigma(2 2)= -2.64014283E+00 sigma(3 1)= 5.36130715E-10 - sigma(3 3)= 3.32916265E+00 sigma(2 1)= -2.20270182E-09 ================================================================================ == DATASET 45 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 45, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 41. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS41_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 45, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413889538494 -1.041E+00 9.096E-15 1.336E-30 At SCF step 1 max residual= 9.10E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288244E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227157E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683258E-14 --- !ResultsGS iteration_state: {dtset: 45, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.336E-30, residm: 9.096E-15, diffor: null, } etotal : -1.04138895E+00 entropy : 0.00000000E+00 fermie : -1.35925730E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155977E-04, -7.48683258E-14, 1.82227157E-14, ] - [ -7.48683258E-14, -8.97366458E-05, -1.51288244E-13, ] - [ 1.82227157E-14, -1.51288244E-13, 1.13155958E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31823781 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 90.962E-16; max= 90.962E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 2.5737E-07; max dE/dt= 3.0755E-07; dE/dt below (all hartree) 1 0.000000307549 0.000000223815 0.000000232448 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.075E-08 -2.238E-08 -2.324E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.581E-06 -1.151E-06 -1.195E-06 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS45_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13302 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 45, } comment : Components of total free energy in Hartree kinetic : 1.79050410884012E-01 hartree : 9.09866768331683E-02 xc : -5.50981814552195E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83008084209743E-01 non_local_psp : 2.93111230041976E-01 total_energy : -1.04138895384940E+00 total_energy_eV : -2.83376345707599E+01 band_energy : -2.71851460331759E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288244E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227157E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683258E-14 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= 3.32916322E+00 sigma(3 2)= -4.45105305E-09 - sigma(2 2)= -2.64014283E+00 sigma(3 1)= 5.36130715E-10 - sigma(3 3)= 3.32916265E+00 sigma(2 1)= -2.20270182E-09 ================================================================================ == DATASET 46 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 46, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 41. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS41_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 46, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413889538494 -1.041E+00 9.096E-15 4.911E-28 At SCF step 1 max residual= 9.10E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288241E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227078E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683326E-14 --- !ResultsGS iteration_state: {dtset: 46, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 4.911E-28, residm: 9.096E-15, diffor: null, } etotal : -1.04138895E+00 entropy : 0.00000000E+00 fermie : -1.35925730E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155977E-04, -7.48683326E-14, 1.82227078E-14, ] - [ -7.48683326E-14, -8.97366458E-05, -1.51288241E-13, ] - [ 1.82227078E-14, -1.51288241E-13, 1.13155958E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31823781 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 90.962E-16; max= 90.962E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 2.5737E-07; max dE/dt= 3.0755E-07; dE/dt below (all hartree) 1 0.000000307549 0.000000223815 0.000000232448 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.075E-08 -2.238E-08 -2.324E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.581E-06 -1.151E-06 -1.195E-06 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS46_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13302 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 46, } comment : Components of total free energy in Hartree kinetic : 1.79050410884012E-01 hartree : 9.09866768331683E-02 xc : -5.50981814552195E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83008084209743E-01 non_local_psp : 2.93111230041976E-01 total_energy : -1.04138895384940E+00 total_energy_eV : -2.83376345707599E+01 band_energy : -2.71851460331760E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288241E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227078E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683326E-14 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= 3.32916322E+00 sigma(3 2)= -4.45105298E-09 - sigma(2 2)= -2.64014283E+00 sigma(3 1)= 5.36130483E-10 - sigma(3 3)= 3.32916265E+00 sigma(2 1)= -2.20270202E-09 ================================================================================ == DATASET 47 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 47, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 41. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS41_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 47, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0413889538494 -1.041E+00 9.096E-15 1.383E-28 At SCF step 1 max residual= 9.10E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288239E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227030E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683305E-14 --- !ResultsGS iteration_state: {dtset: 47, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.041E+00, res2: 1.383E-28, residm: 9.096E-15, diffor: null, } etotal : -1.04138895E+00 entropy : 0.00000000E+00 fermie : -1.35925730E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155977E-04, -7.48683305E-14, 1.82227030E-14, ] - [ -7.48683305E-14, -8.97366458E-05, -1.51288239E-13, ] - [ 1.82227030E-14, -1.51288239E-13, 1.13155958E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31823781 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 90.962E-16; max= 90.962E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 2.5737E-07; max dE/dt= 3.0755E-07; dE/dt below (all hartree) 1 0.000000307549 0.000000223815 0.000000232448 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.075E-08 -2.238E-08 -2.324E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.581E-06 -1.151E-06 -1.195E-06 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS47_EIG Fermi (or HOMO) energy (hartree) = -0.13593 Average Vxc (hartree)= -0.13302 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 47, } comment : Components of total free energy in Hartree kinetic : 1.79050410884012E-01 hartree : 9.09866768331684E-02 xc : -5.50981814552195E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83008084209743E-01 non_local_psp : 2.93111230041976E-01 total_energy : -1.04138895384940E+00 total_energy_eV : -2.83376345707599E+01 band_energy : -2.71851460331760E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288239E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227030E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683305E-14 -Cartesian components of stress tensor (GPa) [Pressure= -1.3394E+00 GPa] - sigma(1 1)= 3.32916322E+00 sigma(3 2)= -4.45105290E-09 - sigma(2 2)= -2.64014283E+00 sigma(3 1)= 5.36130341E-10 - sigma(3 3)= 3.32916265E+00 sigma(2 1)= -2.20270196E-09 ================================================================================ == DATASET 48 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 48, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 59, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 41. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS41_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288239E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82226984E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683227E-14 --- !ResultsGS iteration_state: {dtset: 48, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -1.04138895E+00 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155977E-04, -7.48683227E-14, 1.82226984E-14, ] - [ -7.48683227E-14, -8.97366458E-05, -1.51288239E-13, ] - [ 1.82226984E-14, -1.51288239E-13, 1.13155958E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31823781 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 90.962E-16; max= 90.962E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS48_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 48, } comment : Components of total free energy in Hartree kinetic : 1.79050410884012E-01 hartree : 9.09866768331683E-02 xc : -5.50981814552195E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83008084209743E-01 non_local_psp : 2.93111230041976E-01 total_energy : -1.04138895384940E+00 total_energy_eV : -2.83376345707599E+01 band_energy : -2.71851443438380E-01 ... ================================================================================ == DATASET 49 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 49, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 118, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 41. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS41_WFK _setup2: Arith. and geom. avg. npw (full set) are 118.000 118.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.13155977E-04 sigma(3 2)= -1.51288252E-13 sigma(2 2)= -8.97366458E-05 sigma(3 1)= 1.82227062E-14 sigma(3 3)= 1.13155958E-04 sigma(2 1)= -7.48683307E-14 --- !ResultsGS iteration_state: {dtset: 49, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -1.04138895E+00 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.13155977E-04, -7.48683307E-14, 1.82227062E-14, ] - [ -7.48683307E-14, -8.97366458E-05, -1.51288252E-13, ] - [ 1.82227062E-14, -1.51288252E-13, 1.13155958E-04, ] pressure_GPa: -1.3394E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.31823781 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 90.962E-16; max= 90.962E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS49_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord) -0.13593 --- !EnergyTerms iteration_state : {dtset: 49, } comment : Components of total free energy in Hartree kinetic : 1.79050410884012E-01 hartree : 9.09866768331684E-02 xc : -5.50981814552195E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -4.83008084209743E-01 non_local_psp : 2.93111230041976E-01 total_energy : -1.04138895384940E+00 total_energy_eV : -2.83376345707599E+01 band_energy : -2.71851443438380E-01 ... ================================================================================ == DATASET 51 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 51, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 51, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0065038345890 -1.007E+00 4.300E-05 1.269E+00 ETOT 2 -1.0075983356069 -1.095E-03 6.314E-09 3.132E-02 ETOT 3 -1.0076527078639 -5.437E-05 1.301E-07 1.780E-03 ETOT 4 -1.0076575240849 -4.816E-06 3.333E-08 1.567E-04 ETOT 5 -1.0076580650109 -5.409E-07 2.993E-09 7.977E-06 ETOT 6 -1.0076580829021 -1.789E-08 1.160E-10 7.622E-07 ETOT 7 -1.0076580834718 -5.697E-10 2.296E-12 8.501E-08 ETOT 8 -1.0076580835243 -5.249E-11 2.155E-13 5.949E-10 ETOT 9 -1.0076580835253 -1.002E-12 7.017E-15 8.163E-11 At SCF step 9 max residual= 7.02E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613102E-05 sigma(3 2)= 4.97740562E-13 sigma(2 2)= -8.66650409E-05 sigma(3 1)= -1.17490397E-13 sigma(3 3)= 1.17842284E-04 sigma(2 1)= 2.85774867E-11 --- !ResultsGS iteration_state: {dtset: 51, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.002E-12, res2: 8.163E-11, residm: 7.017E-15, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : -1.06567177E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66613102E-05, 2.85774867E-11, -1.17490397E-13, ] - [ 2.85774867E-11, -8.66650409E-05, 4.97740562E-13, ] - [ -1.17490397E-13, 4.97740562E-13, 1.17842284E-04, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36225760 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 70.166E-16; max= 70.166E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.9580E-07; max dE/dt= 3.2952E-07; dE/dt below (all hartree) 1 0.000000063455 0.000000048983 0.000000329518 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -6.346E-09 -4.898E-09 -3.295E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.263E-07 -2.519E-07 -1.694E-06 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS51_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 51, } comment : Components of total free energy in Hartree kinetic : 2.55101154409481E-01 hartree : 1.19978490320477E-01 xc : -5.77719474556703E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631451993221E-01 non_local_psp : 3.25160571141293E-01 total_energy : -1.00765808352530E+00 total_energy_eV : -2.74197709104388E+01 band_energy : -2.13134354518354E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613102E-05 sigma(3 2)= 4.97740562E-13 sigma(2 2)= -8.66650409E-05 sigma(3 1)= -1.17490397E-13 sigma(3 3)= 1.17842284E-04 sigma(2 1)= 2.85774867E-11 -Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa] - sigma(1 1)= -2.54966334E+00 sigma(3 2)= 1.46440304E-08 - sigma(2 2)= -2.54977310E+00 sigma(3 1)= -3.45668624E-09 - sigma(3 3)= 3.46703911E+00 sigma(2 1)= 8.40778545E-07 ================================================================================ == DATASET 52 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 52, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 51. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS51_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 52, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076580835254 -1.008E+00 8.377E-15 1.592E-11 At SCF step 1 max residual= 8.38E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248585E-13 sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246400E-14 sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487179E-11 --- !ResultsGS iteration_state: {dtset: 52, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 1.592E-11, residm: 8.377E-15, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : -1.06567179E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66613027E-05, -3.45487179E-11, 7.02246400E-14, ] - [ -3.45487179E-11, -8.66650334E-05, -2.84248585E-13, ] - [ 7.02246400E-14, -2.84248585E-13, 1.17842279E-04, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36225760 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 83.767E-16; max= 83.767E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.1146E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000039060 -0.000000108776 -0.000000154633 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 3.906E-09 1.088E-08 1.546E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.009E-07 5.593E-07 7.952E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS52_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 52, } comment : Components of total free energy in Hartree kinetic : 2.55101157153386E-01 hartree : 1.19978489958165E-01 xc : -5.77719473952790E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631445662067E-01 non_local_psp : 3.25160561824508E-01 total_energy : -1.00765808352542E+00 total_energy_eV : -2.74197709104421E+01 band_energy : -2.13134358300337E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248585E-13 sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246400E-14 sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487179E-11 -Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa] - sigma(1 1)= -2.54966312E+00 sigma(3 2)= -8.36288068E-09 - sigma(2 2)= -2.54977289E+00 sigma(3 1)= 2.06607989E-09 - sigma(3 3)= 3.46703895E+00 sigma(2 1)= -1.01645820E-06 ================================================================================ == DATASET 53 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 53, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 51. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS51_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 53, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076580835254 -1.008E+00 8.377E-15 1.592E-11 At SCF step 1 max residual= 8.38E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248617E-13 sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246315E-14 sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487179E-11 --- !ResultsGS iteration_state: {dtset: 53, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 1.592E-11, residm: 8.377E-15, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : -1.06567179E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66613027E-05, -3.45487179E-11, 7.02246315E-14, ] - [ -3.45487179E-11, -8.66650334E-05, -2.84248617E-13, ] - [ 7.02246315E-14, -2.84248617E-13, 1.17842279E-04, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36225760 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 83.767E-16; max= 83.767E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.1146E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000039060 -0.000000108776 -0.000000154633 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 3.906E-09 1.088E-08 1.546E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.009E-07 5.593E-07 7.952E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS53_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 53, } comment : Components of total free energy in Hartree kinetic : 2.55101157153386E-01 hartree : 1.19978489958165E-01 xc : -5.77719473952790E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631445662067E-01 non_local_psp : 3.25160561824509E-01 total_energy : -1.00765808352542E+00 total_energy_eV : -2.74197709104421E+01 band_energy : -2.13134358300336E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248617E-13 sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246315E-14 sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487179E-11 -Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa] - sigma(1 1)= -2.54966312E+00 sigma(3 2)= -8.36288162E-09 - sigma(2 2)= -2.54977289E+00 sigma(3 1)= 2.06607964E-09 - sigma(3 3)= 3.46703895E+00 sigma(2 1)= -1.01645820E-06 ================================================================================ == DATASET 54 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 54, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 51. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS51_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 54, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076580835254 -1.008E+00 8.377E-15 1.592E-11 At SCF step 1 max residual= 8.38E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248569E-13 sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246425E-14 sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487176E-11 --- !ResultsGS iteration_state: {dtset: 54, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 1.592E-11, residm: 8.377E-15, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : -1.06567179E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66613027E-05, -3.45487176E-11, 7.02246425E-14, ] - [ -3.45487176E-11, -8.66650334E-05, -2.84248569E-13, ] - [ 7.02246425E-14, -2.84248569E-13, 1.17842279E-04, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36225760 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 83.767E-16; max= 83.767E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.1146E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000039060 -0.000000108776 -0.000000154633 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 3.906E-09 1.088E-08 1.546E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.009E-07 5.593E-07 7.952E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS54_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 54, } comment : Components of total free energy in Hartree kinetic : 2.55101157153385E-01 hartree : 1.19978489958164E-01 xc : -5.77719473952789E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631445662063E-01 non_local_psp : 3.25160561824506E-01 total_energy : -1.00765808352542E+00 total_energy_eV : -2.74197709104421E+01 band_energy : -2.13134358300336E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248569E-13 sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246425E-14 sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487176E-11 -Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa] - sigma(1 1)= -2.54966312E+00 sigma(3 2)= -8.36288022E-09 - sigma(2 2)= -2.54977289E+00 sigma(3 1)= 2.06607997E-09 - sigma(3 3)= 3.46703895E+00 sigma(2 1)= -1.01645819E-06 ================================================================================ == DATASET 55 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 55, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 51. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS51_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 55, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076580835254 -1.008E+00 8.377E-15 1.592E-11 At SCF step 1 max residual= 8.38E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248558E-13 sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246362E-14 sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487177E-11 --- !ResultsGS iteration_state: {dtset: 55, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 1.592E-11, residm: 8.377E-15, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : -1.06567179E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66613027E-05, -3.45487177E-11, 7.02246362E-14, ] - [ -3.45487177E-11, -8.66650334E-05, -2.84248558E-13, ] - [ 7.02246362E-14, -2.84248558E-13, 1.17842279E-04, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36225760 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 83.767E-16; max= 83.767E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.1146E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000039060 -0.000000108776 -0.000000154633 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 3.906E-09 1.088E-08 1.546E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.009E-07 5.593E-07 7.952E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS55_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 55, } comment : Components of total free energy in Hartree kinetic : 2.55101157153385E-01 hartree : 1.19978489958165E-01 xc : -5.77719473952789E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631445662063E-01 non_local_psp : 3.25160561824506E-01 total_energy : -1.00765808352542E+00 total_energy_eV : -2.74197709104421E+01 band_energy : -2.13134358300336E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248558E-13 sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246362E-14 sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487177E-11 -Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa] - sigma(1 1)= -2.54966312E+00 sigma(3 2)= -8.36287989E-09 - sigma(2 2)= -2.54977289E+00 sigma(3 1)= 2.06607978E-09 - sigma(3 3)= 3.46703895E+00 sigma(2 1)= -1.01645820E-06 ================================================================================ == DATASET 56 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 56, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 51. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS51_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 56, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076580835254 -1.008E+00 8.377E-15 1.592E-11 At SCF step 1 max residual= 8.38E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248621E-13 sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246188E-14 sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487179E-11 --- !ResultsGS iteration_state: {dtset: 56, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 1.592E-11, residm: 8.377E-15, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : -1.06567179E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66613027E-05, -3.45487179E-11, 7.02246188E-14, ] - [ -3.45487179E-11, -8.66650334E-05, -2.84248621E-13, ] - [ 7.02246188E-14, -2.84248621E-13, 1.17842279E-04, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36225760 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 83.767E-16; max= 83.767E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.1146E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000039060 -0.000000108776 -0.000000154633 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 3.906E-09 1.088E-08 1.546E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.009E-07 5.593E-07 7.952E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS56_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 56, } comment : Components of total free energy in Hartree kinetic : 2.55101157153386E-01 hartree : 1.19978489958165E-01 xc : -5.77719473952790E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631445662067E-01 non_local_psp : 3.25160561824508E-01 total_energy : -1.00765808352542E+00 total_energy_eV : -2.74197709104421E+01 band_energy : -2.13134358300337E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248621E-13 sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246188E-14 sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487179E-11 -Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa] - sigma(1 1)= -2.54966312E+00 sigma(3 2)= -8.36288176E-09 - sigma(2 2)= -2.54977289E+00 sigma(3 1)= 2.06607927E-09 - sigma(3 3)= 3.46703895E+00 sigma(2 1)= -1.01645820E-06 ================================================================================ == DATASET 57 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 57, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 51. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS51_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 57, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076580835254 -1.008E+00 8.377E-15 1.592E-11 At SCF step 1 max residual= 8.38E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248594E-13 sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246200E-14 sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487180E-11 --- !ResultsGS iteration_state: {dtset: 57, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 1.592E-11, residm: 8.377E-15, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : -1.06567179E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66613027E-05, -3.45487180E-11, 7.02246200E-14, ] - [ -3.45487180E-11, -8.66650334E-05, -2.84248594E-13, ] - [ 7.02246200E-14, -2.84248594E-13, 1.17842279E-04, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36225760 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 83.767E-16; max= 83.767E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.1146E-07; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000039060 -0.000000108776 -0.000000154633 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 3.906E-09 1.088E-08 1.546E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.009E-07 5.593E-07 7.952E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS57_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 57, } comment : Components of total free energy in Hartree kinetic : 2.55101157153386E-01 hartree : 1.19978489958165E-01 xc : -5.77719473952790E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631445662067E-01 non_local_psp : 3.25160561824508E-01 total_energy : -1.00765808352542E+00 total_energy_eV : -2.74197709104421E+01 band_energy : -2.13134358300337E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613027E-05 sigma(3 2)= -2.84248594E-13 sigma(2 2)= -8.66650334E-05 sigma(3 1)= 7.02246200E-14 sigma(3 3)= 1.17842279E-04 sigma(2 1)= -3.45487180E-11 -Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa] - sigma(1 1)= -2.54966312E+00 sigma(3 2)= -8.36288095E-09 - sigma(2 2)= -2.54977289E+00 sigma(3 1)= 2.06607930E-09 - sigma(3 3)= 3.46703895E+00 sigma(2 1)= -1.01645821E-06 ================================================================================ == DATASET 58 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 58, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 51. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS51_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613102E-05 sigma(3 2)= 4.97740562E-13 sigma(2 2)= -8.66650409E-05 sigma(3 1)= -1.17490397E-13 sigma(3 3)= 1.17842284E-04 sigma(2 1)= 2.85774867E-11 --- !ResultsGS iteration_state: {dtset: 58, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66613102E-05, 2.85774867E-11, -1.17490397E-13, ] - [ 2.85774867E-11, -8.66650409E-05, 4.97740562E-13, ] - [ -1.17490397E-13, 4.97740562E-13, 1.17842284E-04, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36225760 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.943E-15; max= 26.943E-15 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS58_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 58, } comment : Components of total free energy in Hartree kinetic : 2.55101154409481E-01 hartree : 1.19978490320477E-01 xc : -5.77719474556703E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631451993221E-01 non_local_psp : 3.25160571141293E-01 total_energy : -1.00765808352530E+00 total_energy_eV : -2.74197709104388E+01 band_energy : -2.13134354518354E-01 ... ================================================================================ == DATASET 59 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 59, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 51. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS51_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66613102E-05 sigma(3 2)= 4.97740557E-13 sigma(2 2)= -8.66650409E-05 sigma(3 1)= -1.17490432E-13 sigma(3 3)= 1.17842284E-04 sigma(2 1)= 2.85774867E-11 --- !ResultsGS iteration_state: {dtset: 59, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.66613102E-05, 2.85774867E-11, -1.17490432E-13, ] - [ 2.85774867E-11, -8.66650409E-05, 4.97740557E-13, ] - [ -1.17490432E-13, 4.97740557E-13, 1.17842284E-04, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36225760 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.943E-15; max= 26.943E-15 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS59_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.0000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 59, } comment : Components of total free energy in Hartree kinetic : 2.55101154409481E-01 hartree : 1.19978490320477E-01 xc : -5.77719474556703E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631451993221E-01 non_local_psp : 3.25160571141291E-01 total_energy : -1.00765808352530E+00 total_energy_eV : -2.74197709104388E+01 band_energy : -2.13134354518354E-01 ... ================================================================================ == DATASET 61 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 61, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 61, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0064642203742 -1.006E+00 3.535E-05 1.262E+00 ETOT 2 -1.0075886309181 -1.124E-03 1.743E-08 3.704E-02 ETOT 3 -1.0076489022013 -6.027E-05 2.936E-07 2.822E-03 ETOT 4 -1.0076565261005 -7.624E-06 6.833E-08 3.749E-04 ETOT 5 -1.0076580246408 -1.499E-06 7.300E-09 2.579E-05 ETOT 6 -1.0076580828787 -5.824E-08 3.217E-10 7.128E-07 ETOT 7 -1.0076580835150 -6.363E-10 3.758E-12 2.702E-08 ETOT 8 -1.0076580835537 -3.874E-11 2.360E-13 4.851E-10 ETOT 9 -1.0076580835553 -1.591E-12 8.580E-15 7.624E-11 At SCF step 9 max residual= 8.58E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842298E-04 sigma(3 2)= 4.13940863E-11 sigma(2 2)= -8.66650476E-05 sigma(3 1)= 3.25845392E-14 sigma(3 3)= -8.66613354E-05 sigma(2 1)= 2.10547738E-13 --- !ResultsGS iteration_state: {dtset: 61, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.591E-12, res2: 7.624E-11, residm: 8.580E-15, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : -1.06567167E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.17842298E-04, 2.10547738E-13, 3.25845392E-14, ] - [ 2.10547738E-13, -8.66650476E-05, 4.13940863E-11, ] - [ 3.25845392E-14, 4.13940863E-11, -8.66613354E-05, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36356322 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 85.804E-16; max= 85.804E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 2.2416E-07; max dE/dt= 3.6777E-07; dE/dt below (all hartree) 1 0.000000367768 0.000000093242 0.000000082401 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -3.678E-08 -9.324E-09 -8.240E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.891E-06 -4.795E-07 -4.237E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS61_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 61, } comment : Components of total free energy in Hartree kinetic : 2.55101152396542E-01 hartree : 1.19978491439093E-01 xc : -5.77719476177815E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631466090909E-01 non_local_psp : 3.25160587724377E-01 total_energy : -1.00765808355533E+00 total_energy_eV : -2.74197709112561E+01 band_energy : -2.13134334934859E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842298E-04 sigma(3 2)= 4.13940863E-11 sigma(2 2)= -8.66650476E-05 sigma(3 1)= 3.25845392E-14 sigma(3 3)= -8.66613354E-05 sigma(2 1)= 2.10547738E-13 -Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa] - sigma(1 1)= 3.46703951E+00 sigma(3 2)= 1.21785586E-06 - sigma(2 2)= -2.54977330E+00 sigma(3 1)= 9.58670079E-10 - sigma(3 3)= -2.54966409E+00 sigma(2 1)= 6.19452729E-09 ================================================================================ == DATASET 62 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 62, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 61. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS61_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 62, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076580835554 -1.008E+00 4.082E-15 1.222E-11 At SCF step 1 max residual= 4.08E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803548E-11 sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788719E-14 sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357846E-14 --- !ResultsGS iteration_state: {dtset: 62, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 1.222E-11, residm: 4.082E-15, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : -1.06567178E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.17842299E-04, -7.83357846E-14, -1.73788719E-14, ] - [ -7.83357846E-14, -8.66650329E-05, -3.72803548E-11, ] - [ -1.73788719E-14, -3.72803548E-11, -8.66613209E-05, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36356320 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 40.820E-16; max= 40.820E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 4.1787E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000018337 -0.000000049507 -0.000000049509 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.834E-09 4.951E-09 4.951E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 9.429E-08 2.546E-07 2.546E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS62_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 62, } comment : Components of total free energy in Hartree kinetic : 2.55101157279848E-01 hartree : 1.19978489689848E-01 xc : -5.77719473756878E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631444376162E-01 non_local_psp : 3.25160560454553E-01 total_energy : -1.00765808355541E+00 total_energy_eV : -2.74197709112583E+01 band_energy : -2.13134356727409E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803548E-11 sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788719E-14 sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357846E-14 -Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa] - sigma(1 1)= 3.46703956E+00 sigma(3 2)= -1.09682572E-06 - sigma(2 2)= -2.54977287E+00 sigma(3 1)= -5.11303978E-10 - sigma(3 3)= -2.54966366E+00 sigma(2 1)= -2.30471797E-09 ================================================================================ == DATASET 63 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 63, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 61. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS61_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 63, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076580835554 -1.008E+00 4.082E-15 1.222E-11 At SCF step 1 max residual= 4.08E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803547E-11 sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788539E-14 sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357867E-14 --- !ResultsGS iteration_state: {dtset: 63, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 1.222E-11, residm: 4.082E-15, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : -1.06567178E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.17842299E-04, -7.83357867E-14, -1.73788539E-14, ] - [ -7.83357867E-14, -8.66650329E-05, -3.72803547E-11, ] - [ -1.73788539E-14, -3.72803547E-11, -8.66613209E-05, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36356320 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 40.820E-16; max= 40.820E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 4.1787E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000018337 -0.000000049507 -0.000000049509 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.834E-09 4.951E-09 4.951E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 9.429E-08 2.546E-07 2.546E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS63_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 63, } comment : Components of total free energy in Hartree kinetic : 2.55101157279848E-01 hartree : 1.19978489689848E-01 xc : -5.77719473756878E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631444376162E-01 non_local_psp : 3.25160560454553E-01 total_energy : -1.00765808355541E+00 total_energy_eV : -2.74197709112583E+01 band_energy : -2.13134356727409E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803547E-11 sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788539E-14 sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357867E-14 -Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa] - sigma(1 1)= 3.46703956E+00 sigma(3 2)= -1.09682572E-06 - sigma(2 2)= -2.54977287E+00 sigma(3 1)= -5.11303447E-10 - sigma(3 3)= -2.54966366E+00 sigma(2 1)= -2.30471803E-09 ================================================================================ == DATASET 64 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 64, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 61. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS61_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 64, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076580835554 -1.008E+00 4.082E-15 1.222E-11 At SCF step 1 max residual= 4.08E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803545E-11 sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73789025E-14 sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357606E-14 --- !ResultsGS iteration_state: {dtset: 64, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 1.222E-11, residm: 4.082E-15, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : -1.06567178E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.17842299E-04, -7.83357606E-14, -1.73789025E-14, ] - [ -7.83357606E-14, -8.66650329E-05, -3.72803545E-11, ] - [ -1.73789025E-14, -3.72803545E-11, -8.66613209E-05, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36356320 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 40.820E-16; max= 40.820E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 4.1787E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000018337 -0.000000049507 -0.000000049509 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.834E-09 4.951E-09 4.951E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 9.429E-08 2.546E-07 2.546E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS64_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 64, } comment : Components of total free energy in Hartree kinetic : 2.55101157279848E-01 hartree : 1.19978489689849E-01 xc : -5.77719473756879E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631444376162E-01 non_local_psp : 3.25160560454553E-01 total_energy : -1.00765808355541E+00 total_energy_eV : -2.74197709112583E+01 band_energy : -2.13134356727409E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803545E-11 sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73789025E-14 sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357606E-14 -Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa] - sigma(1 1)= 3.46703956E+00 sigma(3 2)= -1.09682571E-06 - sigma(2 2)= -2.54977287E+00 sigma(3 1)= -5.11304877E-10 - sigma(3 3)= -2.54966366E+00 sigma(2 1)= -2.30471726E-09 ================================================================================ == DATASET 65 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 65, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 61. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS61_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 65, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076580835554 -1.008E+00 4.082E-15 1.222E-11 At SCF step 1 max residual= 4.08E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803550E-11 sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73789280E-14 sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357628E-14 --- !ResultsGS iteration_state: {dtset: 65, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 1.222E-11, residm: 4.082E-15, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : -1.06567178E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.17842299E-04, -7.83357628E-14, -1.73789280E-14, ] - [ -7.83357628E-14, -8.66650329E-05, -3.72803550E-11, ] - [ -1.73789280E-14, -3.72803550E-11, -8.66613209E-05, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36356320 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 40.820E-16; max= 40.820E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 4.1787E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000018337 -0.000000049507 -0.000000049509 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.834E-09 4.951E-09 4.951E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 9.429E-08 2.546E-07 2.546E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS65_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 65, } comment : Components of total free energy in Hartree kinetic : 2.55101157279848E-01 hartree : 1.19978489689849E-01 xc : -5.77719473756880E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631444376163E-01 non_local_psp : 3.25160560454553E-01 total_energy : -1.00765808355541E+00 total_energy_eV : -2.74197709112583E+01 band_energy : -2.13134356727409E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803550E-11 sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73789280E-14 sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357628E-14 -Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa] - sigma(1 1)= 3.46703956E+00 sigma(3 2)= -1.09682573E-06 - sigma(2 2)= -2.54977287E+00 sigma(3 1)= -5.11305628E-10 - sigma(3 3)= -2.54966366E+00 sigma(2 1)= -2.30471732E-09 ================================================================================ == DATASET 66 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 66, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 61. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS61_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 66, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076580835554 -1.008E+00 4.082E-15 1.222E-11 At SCF step 1 max residual= 4.08E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803548E-11 sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788699E-14 sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357965E-14 --- !ResultsGS iteration_state: {dtset: 66, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 1.222E-11, residm: 4.082E-15, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : -1.06567178E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.17842299E-04, -7.83357965E-14, -1.73788699E-14, ] - [ -7.83357965E-14, -8.66650329E-05, -3.72803548E-11, ] - [ -1.73788699E-14, -3.72803548E-11, -8.66613209E-05, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36356320 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 40.820E-16; max= 40.820E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 4.1787E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000018337 -0.000000049507 -0.000000049509 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.834E-09 4.951E-09 4.951E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 9.429E-08 2.546E-07 2.546E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS66_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 66, } comment : Components of total free energy in Hartree kinetic : 2.55101157279848E-01 hartree : 1.19978489689848E-01 xc : -5.77719473756878E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631444376162E-01 non_local_psp : 3.25160560454553E-01 total_energy : -1.00765808355541E+00 total_energy_eV : -2.74197709112583E+01 band_energy : -2.13134356727409E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803548E-11 sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788699E-14 sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83357965E-14 -Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa] - sigma(1 1)= 3.46703956E+00 sigma(3 2)= -1.09682572E-06 - sigma(2 2)= -2.54977287E+00 sigma(3 1)= -5.11303920E-10 - sigma(3 3)= -2.54966366E+00 sigma(2 1)= -2.30471832E-09 ================================================================================ == DATASET 67 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 67, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 61. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS61_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 67, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.0076580835554 -1.008E+00 4.082E-15 1.222E-11 At SCF step 1 max residual= 4.08E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803549E-11 sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788688E-14 sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83358038E-14 --- !ResultsGS iteration_state: {dtset: 67, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -1.008E+00, res2: 1.222E-11, residm: 4.082E-15, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : -1.06567178E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.17842299E-04, -7.83358038E-14, -1.73788688E-14, ] - [ -7.83358038E-14, -8.66650329E-05, -3.72803549E-11, ] - [ -1.73788688E-14, -3.72803549E-11, -8.66613209E-05, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36356320 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 40.820E-16; max= 40.820E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 4.1787E-08; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 -0.000000018337 -0.000000049507 -0.000000049509 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.834E-09 4.951E-09 4.951E-09 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 9.429E-08 2.546E-07 2.546E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS67_EIG Fermi (or HOMO) energy (hartree) = -0.10657 Average Vxc (hartree)= -0.12032 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 67, } comment : Components of total free energy in Hartree kinetic : 2.55101157279848E-01 hartree : 1.19978489689848E-01 xc : -5.77719473756879E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631444376162E-01 non_local_psp : 3.25160560454553E-01 total_energy : -1.00765808355541E+00 total_energy_eV : -2.74197709112583E+01 band_energy : -2.13134356727409E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842299E-04 sigma(3 2)= -3.72803549E-11 sigma(2 2)= -8.66650329E-05 sigma(3 1)= -1.73788688E-14 sigma(3 3)= -8.66613209E-05 sigma(2 1)= -7.83358038E-14 -Cartesian components of stress tensor (GPa) [Pressure= 5.4413E-01 GPa] - sigma(1 1)= 3.46703956E+00 sigma(3 2)= -1.09682573E-06 - sigma(2 2)= -2.54977287E+00 sigma(3 1)= -5.11303886E-10 - sigma(3 3)= -2.54966366E+00 sigma(2 1)= -2.30471853E-09 ================================================================================ == DATASET 68 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 68, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 61. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS61_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842298E-04 sigma(3 2)= 4.13940863E-11 sigma(2 2)= -8.66650476E-05 sigma(3 1)= 3.25845392E-14 sigma(3 3)= -8.66613354E-05 sigma(2 1)= 2.10547738E-13 --- !ResultsGS iteration_state: {dtset: 68, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.17842298E-04, 2.10547738E-13, 3.25845392E-14, ] - [ 2.10547738E-13, -8.66650476E-05, 4.13940863E-11, ] - [ 3.25845392E-14, 4.13940863E-11, -8.66613354E-05, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36356322 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 17.253E-15; max= 17.253E-15 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS68_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 68, } comment : Components of total free energy in Hartree kinetic : 2.55101152396542E-01 hartree : 1.19978491439093E-01 xc : -5.77719476177815E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631466090909E-01 non_local_psp : 3.25160587724377E-01 total_energy : -1.00765808355533E+00 total_energy_eV : -2.74197709112561E+01 band_energy : -2.13134334934859E-01 ... ================================================================================ == DATASET 69 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 69, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 61. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS61_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.17842298E-04 sigma(3 2)= 4.13940862E-11 sigma(2 2)= -8.66650476E-05 sigma(3 1)= 3.25845266E-14 sigma(3 3)= -8.66613354E-05 sigma(2 1)= 2.10547710E-13 --- !ResultsGS iteration_state: {dtset: 69, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -1.00765808E+00 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.17842298E-04, 2.10547710E-13, 3.25845266E-14, ] - [ 2.10547710E-13, -8.66650476E-05, 4.13940862E-11, ] - [ 3.25845266E-14, 4.13940862E-11, -8.66613354E-05, ] pressure_GPa: 5.4413E-01 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.36356322 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 17.253E-15; max= 17.253E-15 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS69_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.5000 0.5000 (reduced coord) -0.10657 --- !EnergyTerms iteration_state : {dtset: 69, } comment : Components of total free energy in Hartree kinetic : 2.55101152396542E-01 hartree : 1.19978491439093E-01 xc : -5.77719476177815E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -5.59631466090909E-01 non_local_psp : 3.25160587724377E-01 total_energy : -1.00765808355533E+00 total_energy_eV : -2.74197709112561E+01 band_energy : -2.13134334934859E-01 ... ================================================================================ == DATASET 71 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 71, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 71, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.96964320626439 -9.696E-01 3.696E-05 1.733E+00 ETOT 2 -0.97192915057485 -2.286E-03 1.144E-08 6.020E-02 ETOT 3 -0.97198533319200 -5.618E-05 1.528E-07 3.557E-03 ETOT 4 -0.97199103326468 -5.700E-06 3.622E-08 2.226E-03 ETOT 5 -0.97200345360534 -1.242E-05 8.183E-09 1.021E-04 ETOT 6 -0.97200346352644 -9.921E-09 2.984E-11 2.447E-05 ETOT 7 -0.97200346573319 -2.207E-09 2.348E-12 1.096E-06 ETOT 8 -0.97200346580995 -7.676E-11 1.677E-13 1.116E-07 ETOT 9 -0.97200346581214 -2.189E-12 1.275E-14 4.221E-08 ETOT 10 -0.97200346581281 -6.728E-13 2.550E-15 2.066E-08 At SCF step 10 max residual= 2.55E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986518E-05 sigma(3 2)= -1.41571350E-11 sigma(2 2)= -8.37029433E-05 sigma(3 1)= -1.41528610E-11 sigma(3 3)= -8.36986704E-05 sigma(2 1)= -1.28885014E-11 --- !ResultsGS iteration_state: {dtset: 71, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -6.728E-13, res2: 2.066E-08, residm: 2.550E-15, diffor: null, } etotal : -9.72003466E-01 entropy : 0.00000000E+00 fermie : -7.65564315E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.36986518E-05, -1.28885014E-11, -1.41528610E-11, ] - [ -1.28885014E-11, -8.37029433E-05, -1.41571350E-11, ] - [ -1.41528610E-11, -1.41571350E-11, -8.36986704E-05, ] pressure_GPa: 2.4625E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.41260501 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 25.502E-16; max= 25.502E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 1.1333E-07; max dE/dt= 9.5905E-08; dE/dt below (all hartree) 1 -0.000000131614 0.000000095905 -0.000000109589 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.316E-08 -9.591E-09 1.096E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 6.768E-07 -4.932E-07 5.635E-07 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS71_EIG Fermi (or HOMO) energy (hartree) = -0.07656 Average Vxc (hartree)= -0.11009 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.07656 --- !EnergyTerms iteration_state : {dtset: 71, } comment : Components of total free energy in Hartree kinetic : 3.26458497905568E-01 hartree : 1.47758143562079E-01 xc : -6.03093254803866E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -6.40982974864116E-01 non_local_psp : 3.68403495234148E-01 total_energy : -9.72003465812808E-01 total_energy_eV : -2.64495594214827E+01 band_energy : -1.53112862990564E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986518E-05 sigma(3 2)= -1.41571350E-11 sigma(2 2)= -8.37029433E-05 sigma(3 1)= -1.41528610E-11 sigma(3 3)= -8.36986704E-05 sigma(2 1)= -1.28885014E-11 -Cartesian components of stress tensor (GPa) [Pressure= 2.4625E+00 GPa] - sigma(1 1)= -2.46249894E+00 sigma(3 2)= -4.16517221E-07 - sigma(2 2)= -2.46262520E+00 sigma(3 1)= -4.16391478E-07 - sigma(3 3)= -2.46249948E+00 sigma(2 1)= -3.79192739E-07 ================================================================================ == DATASET 72 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 72, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 71. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS71_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 72, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.97200346581299 -9.720E-01 5.647E-15 6.332E-11 At SCF step 1 max residual= 5.65E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814683E-12 sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216901E-12 sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474616E-12 --- !ResultsGS iteration_state: {dtset: 72, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -9.720E-01, res2: 6.332E-11, residm: 5.647E-15, diffor: null, } etotal : -9.72003466E-01 entropy : 0.00000000E+00 fermie : -7.65563438E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.36986167E-05, -4.34474616E-12, -3.62216901E-12, ] - [ -4.34474616E-12, -8.37029057E-05, -4.27814683E-12, ] - [ -3.62216901E-12, -4.27814683E-12, -8.36986357E-05, ] pressure_GPa: 2.4625E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.41260494 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 56.474E-16; max= 56.474E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 2.0553E-07; max dE/dt= 1.4512E-07; dE/dt below (all hartree) 1 -0.000000247063 0.000000145120 -0.000000211247 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.471E-08 -1.451E-08 2.112E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.270E-06 -7.462E-07 1.086E-06 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS72_EIG Fermi (or HOMO) energy (hartree) = -0.07656 Average Vxc (hartree)= -0.11009 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.07656 --- !EnergyTerms iteration_state : {dtset: 72, } comment : Components of total free energy in Hartree kinetic : 3.26458498633154E-01 hartree : 1.47758127178955E-01 xc : -6.03093240079462E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -6.40982896224872E-01 non_local_psp : 3.68403417525852E-01 total_energy : -9.72003465812994E-01 total_energy_eV : -2.64495594214878E+01 band_energy : -1.53112687611000E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814683E-12 sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216901E-12 sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474616E-12 -Cartesian components of stress tensor (GPa) [Pressure= 2.4625E+00 GPa] - sigma(1 1)= -2.46249790E+00 sigma(3 2)= -1.25867404E-07 - sigma(2 2)= -2.46262409E+00 sigma(3 1)= -1.06567873E-07 - sigma(3 3)= -2.46249847E+00 sigma(2 1)= -1.27826824E-07 ================================================================================ == DATASET 73 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 73, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 71. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS71_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 73, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.97200346581299 -9.720E-01 5.647E-15 6.332E-11 At SCF step 1 max residual= 5.65E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814679E-12 sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216904E-12 sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474615E-12 --- !ResultsGS iteration_state: {dtset: 73, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -9.720E-01, res2: 6.332E-11, residm: 5.647E-15, diffor: null, } etotal : -9.72003466E-01 entropy : 0.00000000E+00 fermie : -7.65563438E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.36986167E-05, -4.34474615E-12, -3.62216904E-12, ] - [ -4.34474615E-12, -8.37029057E-05, -4.27814679E-12, ] - [ -3.62216904E-12, -4.27814679E-12, -8.36986357E-05, ] pressure_GPa: 2.4625E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.41260494 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 56.474E-16; max= 56.474E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 2.0553E-07; max dE/dt= 1.4512E-07; dE/dt below (all hartree) 1 -0.000000247063 0.000000145120 -0.000000211247 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.471E-08 -1.451E-08 2.112E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.270E-06 -7.462E-07 1.086E-06 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS73_EIG Fermi (or HOMO) energy (hartree) = -0.07656 Average Vxc (hartree)= -0.11009 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.07656 --- !EnergyTerms iteration_state : {dtset: 73, } comment : Components of total free energy in Hartree kinetic : 3.26458498633154E-01 hartree : 1.47758127178955E-01 xc : -6.03093240079462E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -6.40982896224872E-01 non_local_psp : 3.68403417525852E-01 total_energy : -9.72003465812994E-01 total_energy_eV : -2.64495594214878E+01 band_energy : -1.53112687611000E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814679E-12 sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216904E-12 sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474615E-12 -Cartesian components of stress tensor (GPa) [Pressure= 2.4625E+00 GPa] - sigma(1 1)= -2.46249790E+00 sigma(3 2)= -1.25867403E-07 - sigma(2 2)= -2.46262409E+00 sigma(3 1)= -1.06567875E-07 - sigma(3 3)= -2.46249847E+00 sigma(2 1)= -1.27826823E-07 ================================================================================ == DATASET 74 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 74, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 71. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS71_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 74, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.97200346581299 -9.720E-01 5.647E-15 6.332E-11 At SCF step 1 max residual= 5.65E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814688E-12 sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216907E-12 sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474616E-12 --- !ResultsGS iteration_state: {dtset: 74, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -9.720E-01, res2: 6.332E-11, residm: 5.647E-15, diffor: null, } etotal : -9.72003466E-01 entropy : 0.00000000E+00 fermie : -7.65563438E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.36986167E-05, -4.34474616E-12, -3.62216907E-12, ] - [ -4.34474616E-12, -8.37029057E-05, -4.27814688E-12, ] - [ -3.62216907E-12, -4.27814688E-12, -8.36986357E-05, ] pressure_GPa: 2.4625E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.41260494 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 56.474E-16; max= 56.474E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 2.0553E-07; max dE/dt= 1.4512E-07; dE/dt below (all hartree) 1 -0.000000247063 0.000000145120 -0.000000211247 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.471E-08 -1.451E-08 2.112E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.270E-06 -7.462E-07 1.086E-06 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS74_EIG Fermi (or HOMO) energy (hartree) = -0.07656 Average Vxc (hartree)= -0.11009 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.07656 --- !EnergyTerms iteration_state : {dtset: 74, } comment : Components of total free energy in Hartree kinetic : 3.26458498633154E-01 hartree : 1.47758127178955E-01 xc : -6.03093240079461E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -6.40982896224872E-01 non_local_psp : 3.68403417525852E-01 total_energy : -9.72003465812993E-01 total_energy_eV : -2.64495594214877E+01 band_energy : -1.53112687611000E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814688E-12 sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216907E-12 sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474616E-12 -Cartesian components of stress tensor (GPa) [Pressure= 2.4625E+00 GPa] - sigma(1 1)= -2.46249790E+00 sigma(3 2)= -1.25867406E-07 - sigma(2 2)= -2.46262409E+00 sigma(3 1)= -1.06567875E-07 - sigma(3 3)= -2.46249847E+00 sigma(2 1)= -1.27826824E-07 ================================================================================ == DATASET 75 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 75, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 71. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS71_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 75, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.97200346581299 -9.720E-01 5.647E-15 6.332E-11 At SCF step 1 max residual= 5.65E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814691E-12 sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216903E-12 sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474619E-12 --- !ResultsGS iteration_state: {dtset: 75, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -9.720E-01, res2: 6.332E-11, residm: 5.647E-15, diffor: null, } etotal : -9.72003466E-01 entropy : 0.00000000E+00 fermie : -7.65563438E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.36986167E-05, -4.34474619E-12, -3.62216903E-12, ] - [ -4.34474619E-12, -8.37029057E-05, -4.27814691E-12, ] - [ -3.62216903E-12, -4.27814691E-12, -8.36986357E-05, ] pressure_GPa: 2.4625E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.41260494 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 56.474E-16; max= 56.474E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 2.0553E-07; max dE/dt= 1.4512E-07; dE/dt below (all hartree) 1 -0.000000247063 0.000000145120 -0.000000211247 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.471E-08 -1.451E-08 2.112E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.270E-06 -7.462E-07 1.086E-06 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS75_EIG Fermi (or HOMO) energy (hartree) = -0.07656 Average Vxc (hartree)= -0.11009 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.07656 --- !EnergyTerms iteration_state : {dtset: 75, } comment : Components of total free energy in Hartree kinetic : 3.26458498633154E-01 hartree : 1.47758127178955E-01 xc : -6.03093240079461E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -6.40982896224872E-01 non_local_psp : 3.68403417525852E-01 total_energy : -9.72003465812993E-01 total_energy_eV : -2.64495594214877E+01 band_energy : -1.53112687611000E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814691E-12 sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216903E-12 sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474619E-12 -Cartesian components of stress tensor (GPa) [Pressure= 2.4625E+00 GPa] - sigma(1 1)= -2.46249790E+00 sigma(3 2)= -1.25867406E-07 - sigma(2 2)= -2.46262409E+00 sigma(3 1)= -1.06567874E-07 - sigma(3 3)= -2.46249847E+00 sigma(2 1)= -1.27826824E-07 ================================================================================ == DATASET 76 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 76, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 71. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS71_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 76, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.97200346581299 -9.720E-01 5.647E-15 6.332E-11 At SCF step 1 max residual= 5.65E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814681E-12 sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216898E-12 sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474618E-12 --- !ResultsGS iteration_state: {dtset: 76, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -9.720E-01, res2: 6.332E-11, residm: 5.647E-15, diffor: null, } etotal : -9.72003466E-01 entropy : 0.00000000E+00 fermie : -7.65563438E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.36986167E-05, -4.34474618E-12, -3.62216898E-12, ] - [ -4.34474618E-12, -8.37029057E-05, -4.27814681E-12, ] - [ -3.62216898E-12, -4.27814681E-12, -8.36986357E-05, ] pressure_GPa: 2.4625E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.41260494 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 56.474E-16; max= 56.474E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 2.0553E-07; max dE/dt= 1.4512E-07; dE/dt below (all hartree) 1 -0.000000247063 0.000000145120 -0.000000211247 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.471E-08 -1.451E-08 2.112E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.270E-06 -7.462E-07 1.086E-06 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS76_EIG Fermi (or HOMO) energy (hartree) = -0.07656 Average Vxc (hartree)= -0.11009 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.07656 --- !EnergyTerms iteration_state : {dtset: 76, } comment : Components of total free energy in Hartree kinetic : 3.26458498633154E-01 hartree : 1.47758127178955E-01 xc : -6.03093240079462E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -6.40982896224872E-01 non_local_psp : 3.68403417525852E-01 total_energy : -9.72003465812994E-01 total_energy_eV : -2.64495594214878E+01 band_energy : -1.53112687611000E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814681E-12 sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216898E-12 sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474618E-12 -Cartesian components of stress tensor (GPa) [Pressure= 2.4625E+00 GPa] - sigma(1 1)= -2.46249790E+00 sigma(3 2)= -1.25867404E-07 - sigma(2 2)= -2.46262409E+00 sigma(3 1)= -1.06567873E-07 - sigma(3 3)= -2.46249847E+00 sigma(2 1)= -1.27826824E-07 ================================================================================ == DATASET 77 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 77, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 71. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS71_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 77, } solver: {iscf: 7, nstep: 20, nline: 3, wfoptalg: 0, } tolerances: {tolwfr: 1.00E-14, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -0.97200346581299 -9.720E-01 5.647E-15 6.332E-11 At SCF step 1 max residual= 5.65E-15 < tolwfr= 1.00E-14 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814678E-12 sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216906E-12 sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474615E-12 --- !ResultsGS iteration_state: {dtset: 77, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: -9.720E-01, res2: 6.332E-11, residm: 5.647E-15, diffor: null, } etotal : -9.72003466E-01 entropy : 0.00000000E+00 fermie : -7.65563438E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.36986167E-05, -4.34474615E-12, -3.62216906E-12, ] - [ -4.34474615E-12, -8.37029057E-05, -4.27814678E-12, ] - [ -3.62216906E-12, -4.27814678E-12, -8.36986357E-05, ] pressure_GPa: 2.4625E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.41260494 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 56.474E-16; max= 56.474E-16 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 rms dE/dt= 2.0553E-07; max dE/dt= 1.4512E-07; dE/dt below (all hartree) 1 -0.000000247063 0.000000145120 -0.000000211247 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 2.471E-08 -1.451E-08 2.112E-08 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 1.270E-06 -7.462E-07 1.086E-06 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS77_EIG Fermi (or HOMO) energy (hartree) = -0.07656 Average Vxc (hartree)= -0.11009 Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.07656 --- !EnergyTerms iteration_state : {dtset: 77, } comment : Components of total free energy in Hartree kinetic : 3.26458498633154E-01 hartree : 1.47758127178955E-01 xc : -6.03093240079462E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -6.40982896224872E-01 non_local_psp : 3.68403417525852E-01 total_energy : -9.72003465812994E-01 total_energy_eV : -2.64495594214878E+01 band_energy : -1.53112687611000E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986167E-05 sigma(3 2)= -4.27814678E-12 sigma(2 2)= -8.37029057E-05 sigma(3 1)= -3.62216906E-12 sigma(3 3)= -8.36986357E-05 sigma(2 1)= -4.34474615E-12 -Cartesian components of stress tensor (GPa) [Pressure= 2.4625E+00 GPa] - sigma(1 1)= -2.46249790E+00 sigma(3 2)= -1.25867403E-07 - sigma(2 2)= -2.46262409E+00 sigma(3 1)= -1.06567875E-07 - sigma(3 3)= -2.46249847E+00 sigma(2 1)= -1.27826823E-07 ================================================================================ == DATASET 78 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 78, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 68, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 71. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS71_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986518E-05 sigma(3 2)= -1.41571350E-11 sigma(2 2)= -8.37029433E-05 sigma(3 1)= -1.41528610E-11 sigma(3 3)= -8.36986704E-05 sigma(2 1)= -1.28885014E-11 --- !ResultsGS iteration_state: {dtset: 78, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -9.72003466E-01 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.36986518E-05, -1.28885014E-11, -1.41528610E-11, ] - [ -1.28885014E-11, -8.37029433E-05, -1.41571350E-11, ] - [ -1.41528610E-11, -1.41571350E-11, -8.36986704E-05, ] pressure_GPa: 2.4625E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.41260501 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.924E-15; max= 27.924E-15 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS78_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.07656 --- !EnergyTerms iteration_state : {dtset: 78, } comment : Components of total free energy in Hartree kinetic : 3.26458497905568E-01 hartree : 1.47758143562079E-01 xc : -6.03093254803866E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -6.40982974864116E-01 non_local_psp : 3.68403495234148E-01 total_energy : -9.72003465812808E-01 total_energy_eV : -2.64495594214827E+01 band_energy : -1.53112862990564E-01 ... ================================================================================ == DATASET 79 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 79, } dimensions: {natom: 1, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 136, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+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 71. 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)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000 R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000 R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000 Unit cell volume ucvol= 1.0000000E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15 ecut(hartree)= 2.000 => boxcut(ratio)= 2.19911 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t89o_DS71_WFK _setup2: Arith. and geom. avg. npw (full set) are 136.000 136.000 ================================================================================ Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.36986518E-05 sigma(3 2)= -1.41571350E-11 sigma(2 2)= -8.37029433E-05 sigma(3 1)= -1.41528610E-11 sigma(3 3)= -8.36986704E-05 sigma(2 1)= -1.28885014E-11 --- !ResultsGS iteration_state: {dtset: 79, } comment : Summary of ground state results lattice_vectors: - [ 10.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 10.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 10.0000000, ] lattice_lengths: [ 10.00000, 10.00000, 10.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.0000000E+03 convergence: {deltae: null, res2: null, residm: null, diffor: null, } etotal : -9.72003466E-01 entropy : 0.00000000E+00 fermie : 0.00000000E+00 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.36986518E-05, -1.28885014E-11, -1.41528610E-11, ] - [ -1.28885014E-11, -8.37029433E-05, -1.41571350E-11, ] - [ -1.41528610E-11, -1.41571350E-11, -8.36986704E-05, ] pressure_GPa: 2.4625E+00 xred : - [ 1.0000E-01, 1.5000E-01, 2.0000E-01, Mg] cartesian_forces: # hartree/bohr - [ 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 0.41260501 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.924E-15; max= 27.924E-15 reduced coordinates (array xred) for 1 atoms 0.100000000000 0.150000000000 0.200000000000 cartesian coordinates (angstrom) at end: 1 0.52917720859000 0.79376581288500 1.05835441718000 length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t89o_DS79_EIG Eigenvalues (hartree) for nkpt= 1 k points: kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord) -0.07656 --- !EnergyTerms iteration_state : {dtset: 79, } comment : Components of total free energy in Hartree kinetic : 3.26458497905568E-01 hartree : 1.47758143562079E-01 xc : -6.03093254803865E-01 Ewald energy : -5.67459495896131E-01 psp_core : -3.08787695049006E-03 local_psp : -6.40982974864115E-01 non_local_psp : 3.68403495234148E-01 total_energy : -9.72003465812808E-01 total_energy_eV : -2.64495594214827E+01 band_energy : -1.53112862990564E-01 ... == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr amu 2.43050000E+01 diemac 1.00000000E+00 ecut 2.00000000E+00 Hartree etotal11 -1.0413897270E+00 etotal12 -1.0413897270E+00 etotal13 -1.0413897270E+00 etotal14 -1.0413897270E+00 etotal15 -1.0413897270E+00 etotal16 -1.0413897270E+00 etotal17 -1.0413897270E+00 etotal18 -1.0413897270E+00 etotal19 -1.0413897270E+00 etotal21 -1.0413897271E+00 etotal22 -1.0413897271E+00 etotal23 -1.0413897271E+00 etotal24 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-1.0076580836E+00 etotal66 -1.0076580836E+00 etotal67 -1.0076580836E+00 etotal68 -1.0076580836E+00 etotal69 -1.0076580836E+00 etotal71 -9.7200346581E-01 etotal72 -9.7200346581E-01 etotal73 -9.7200346581E-01 etotal74 -9.7200346581E-01 etotal75 -9.7200346581E-01 etotal76 -9.7200346581E-01 etotal77 -9.7200346581E-01 etotal78 -9.7200346581E-01 etotal79 -9.7200346581E-01 fcart11 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart13 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart14 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart15 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart16 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart17 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart18 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart19 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart21 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart22 0.0000000000E+00 0.0000000000E+00 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-1.2888501372E-11 tolwfr 1.00000000E-14 typat 1 xangst 5.2917720859E-01 7.9376581289E-01 1.0583544172E+00 xcart 1.0000000000E+00 1.5000000000E+00 2.0000000000E+00 xred 1.0000000000E-01 1.5000000000E-01 2.0000000000E-01 znucl 12.00000 ================================================================================ 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= 10.5 wall= 12.1 ================================================================================ Calculation completed. .Delivered 257 WARNINGs and 278 COMMENTs to log file. +Overall time at end (sec) : cpu= 10.5 wall= 12.1