.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 12h13 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v9_t150/t150.abi - output file -> t150.abo - root for input files -> t150i - root for output files -> t150o DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 1. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 2. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 3. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 4 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 4. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 5 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 5. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 6 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 6. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 7 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 7. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 8 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 8. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 9 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 9. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 10 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 10. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 11 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 12 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 13 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 13. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 14 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 14. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 15 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 15. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 16 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 16. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 17 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 17. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 18 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 18. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 19 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 19. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 20 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 20. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 21 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 21. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 22 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 22. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes. ================================================================================ DATASET 23 : space group P4/m m m (#123); Bravais tP (primitive tetrag.) ================================================================================ Values of the parameters that define the memory need for DATASET 23. intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1 lnmax = 1 mgfft = 10 mpssoang = 1 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1 occopt = 3 xclevel = 1 - mband = 1 mffmem = 1 mkmem = 3 mpw = 24 nfft = 640 nkpt = 3 ================================================================================ P This job should need less than 1.350 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 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 7.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr amu 1.00794000E+00 ecut 2.00000000E+00 Hartree - fftalg 312 iatsph6 1 2 iatsph8 1 2 istwfk 2 0 3 jdtset 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 kptrlatt 4 0 0 0 1 0 0 0 1 kptrlen 5.00000000E+00 P mkmem 3 natom 2 natsph6 2 natsph8 2 nband 1 ndtset 23 ngfft 10 8 8 nkpt 3 nline 3 nstep 7 nsym 16 ntypat 1 occ 2.000000 2.000000 2.000000 occopt 3 prtden1 1 prtden2 0 prtden3 1 prtden4 0 prtden5 0 prtden6 0 prtden7 0 prtden8 0 prtden9 0 prtden10 0 prtden11 0 prtden12 0 prtden13 0 prtden14 0 prtden15 0 prtden16 0 prtden17 0 prtden18 0 prtden19 0 prtden20 0 prtden21 0 prtden22 0 prtden23 0 prtdos1 0 prtdos2 0 prtdos3 0 prtdos4 1 prtdos5 2 prtdos6 3 prtdos7 4 prtdos8 3 prtdos9 0 prtdos10 0 prtdos11 0 prtdos12 0 prtdos13 0 prtdos14 0 prtdos15 0 prtdos16 0 prtdos17 0 prtdos18 0 prtdos19 0 prtdos20 0 prtdos21 0 prtdos22 0 prtdos23 0 prtdosm1 0 prtdosm2 0 prtdosm3 0 prtdosm4 0 prtdosm5 0 prtdosm6 0 prtdosm7 0 prtdosm8 1 prtdosm9 0 prtdosm10 0 prtdosm11 0 prtdosm12 0 prtdosm13 0 prtdosm14 0 prtdosm15 0 prtdosm16 0 prtdosm17 0 prtdosm18 0 prtdosm19 0 prtdosm20 0 prtdosm21 0 prtdosm22 0 prtdosm23 0 prtebands1 1 prtebands2 0 prtebands3 0 prtebands4 0 prtebands5 0 prtebands6 0 prtebands7 0 prtebands8 0 prtebands9 1 prtebands10 2 prtebands11 0 prtebands12 0 prtebands13 0 prtebands14 0 prtebands15 0 prtebands16 0 prtebands17 0 prtebands18 0 prtebands19 0 prtebands20 0 prtebands21 0 prtebands22 0 prtebands23 0 prteig1 1 prteig2 0 prteig3 0 prteig4 0 prteig5 0 prteig6 0 prteig7 0 prteig8 0 prteig9 0 prteig10 0 prteig11 1 prteig12 0 prteig13 0 prteig14 0 prteig15 0 prteig16 0 prteig17 0 prteig18 0 prteig19 0 prteig20 0 prteig21 0 prteig22 1 prteig23 0 prtelf1 0 prtelf2 0 prtelf3 0 prtelf4 0 prtelf5 0 prtelf6 0 prtelf7 0 prtelf8 0 prtelf9 0 prtelf10 0 prtelf11 0 prtelf12 1 prtelf13 0 prtelf14 0 prtelf15 0 prtelf16 0 prtelf17 0 prtelf18 0 prtelf19 0 prtelf20 0 prtelf21 0 prtelf22 0 prtelf23 0 prtgden1 0 prtgden2 0 prtgden3 0 prtgden4 0 prtgden5 0 prtgden6 0 prtgden7 0 prtgden8 0 prtgden9 0 prtgden10 0 prtgden11 0 prtgden12 0 prtgden13 1 prtgden14 0 prtgden15 0 prtgden16 0 prtgden17 0 prtgden18 0 prtgden19 0 prtgden20 0 prtgden21 0 prtgden22 0 prtgden23 0 prtgeo1 0 prtgeo2 0 prtgeo3 0 prtgeo4 0 prtgeo5 0 prtgeo6 0 prtgeo7 0 prtgeo8 0 prtgeo9 0 prtgeo10 0 prtgeo11 0 prtgeo12 0 prtgeo13 0 prtgeo14 1 prtgeo15 0 prtgeo16 0 prtgeo17 0 prtgeo18 0 prtgeo19 0 prtgeo20 0 prtgeo21 0 prtgeo22 0 prtgeo23 0 prtgsr1 1 prtgsr2 0 prtgsr3 0 prtgsr4 0 prtgsr5 0 prtgsr6 0 prtgsr7 0 prtgsr8 0 prtgsr9 0 prtgsr10 0 prtgsr11 0 prtgsr12 0 prtgsr13 0 prtgsr14 0 prtgsr15 1 prtgsr16 0 prtgsr17 0 prtgsr18 0 prtgsr19 0 prtgsr20 0 prtgsr21 0 prtgsr22 0 prtgsr23 0 prtpot1 0 prtpot2 0 prtpot3 0 prtpot4 0 prtpot5 0 prtpot6 0 prtpot7 0 prtpot8 0 prtpot9 0 prtpot10 0 prtpot11 0 prtpot12 0 prtpot13 0 prtpot14 0 prtpot15 0 prtpot16 1 prtpot17 0 prtpot18 0 prtpot19 0 prtpot20 0 prtpot21 0 prtpot22 0 prtpot23 0 prtvclmb1 0 prtvclmb2 0 prtvclmb3 0 prtvclmb4 0 prtvclmb5 0 prtvclmb6 0 prtvclmb7 0 prtvclmb8 0 prtvclmb9 0 prtvclmb10 0 prtvclmb11 0 prtvclmb12 0 prtvclmb13 0 prtvclmb14 0 prtvclmb15 0 prtvclmb16 0 prtvclmb17 1 prtvclmb18 2 prtvclmb19 0 prtvclmb20 0 prtvclmb21 0 prtvclmb22 0 prtvclmb23 0 prtvha1 0 prtvha2 0 prtvha3 0 prtvha4 0 prtvha5 0 prtvha6 0 prtvha7 0 prtvha8 0 prtvha9 0 prtvha10 0 prtvha11 0 prtvha12 0 prtvha13 0 prtvha14 0 prtvha15 0 prtvha16 0 prtvha17 1 prtvha18 1 prtvha19 1 prtvha20 0 prtvha21 0 prtvha22 0 prtvha23 0 prtvhxc1 0 prtvhxc2 0 prtvhxc3 0 prtvhxc4 0 prtvhxc5 0 prtvhxc6 0 prtvhxc7 0 prtvhxc8 0 prtvhxc9 0 prtvhxc10 0 prtvhxc11 0 prtvhxc12 0 prtvhxc13 0 prtvhxc14 0 prtvhxc15 0 prtvhxc16 0 prtvhxc17 0 prtvhxc18 0 prtvhxc19 0 prtvhxc20 1 prtvhxc21 0 prtvhxc22 0 prtvhxc23 0 prtvxc1 0 prtvxc2 0 prtvxc3 0 prtvxc4 0 prtvxc5 0 prtvxc6 0 prtvxc7 0 prtvxc8 0 prtvxc9 0 prtvxc10 0 prtvxc11 0 prtvxc12 0 prtvxc13 0 prtvxc14 0 prtvxc15 0 prtvxc16 0 prtvxc17 0 prtvxc18 0 prtvxc19 0 prtvxc20 0 prtvxc21 1 prtvxc22 0 prtvxc23 0 prtwf1 1 prtwf2 0 prtwf3 0 prtwf4 0 prtwf5 0 prtwf6 0 prtwf7 0 prtwf8 0 prtwf9 0 prtwf10 0 prtwf11 0 prtwf12 0 prtwf13 0 prtwf14 0 prtwf15 0 prtwf16 0 prtwf17 0 prtwf18 0 prtwf19 0 prtwf20 0 prtwf21 0 prtwf22 1 prtwf23 0 spgroup 123 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 tolvrs 1.00000000E-06 typat 1 1 wtk 0.25000 0.50000 0.25000 xangst -3.8500000000E-01 0.0000000000E+00 0.0000000000E+00 3.8500000000E-01 0.0000000000E+00 0.0000000000E+00 xcart -7.2754456116E-01 0.0000000000E+00 0.0000000000E+00 7.2754456116E-01 0.0000000000E+00 0.0000000000E+00 xred -1.0393493731E-01 0.0000000000E+00 0.0000000000E+00 1.0393493731E-01 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 1. chkinp: Checking input parameters for consistency, jdtset= 2. chkinp: Checking input parameters for consistency, jdtset= 3. chkinp: Checking input parameters for consistency, jdtset= 4. chkinp: Checking input parameters for consistency, jdtset= 5. chkinp: Checking input parameters for consistency, jdtset= 6. chkinp: Checking input parameters for consistency, jdtset= 7. chkinp: Checking input parameters for consistency, jdtset= 8. chkinp: Checking input parameters for consistency, jdtset= 9. chkinp: Checking input parameters for consistency, jdtset= 10. chkinp: Checking input parameters for consistency, jdtset= 11. chkinp: Checking input parameters for consistency, jdtset= 12. chkinp: Checking input parameters for consistency, jdtset= 13. chkinp: Checking input parameters for consistency, jdtset= 14. chkinp: Checking input parameters for consistency, jdtset= 15. chkinp: Checking input parameters for consistency, jdtset= 16. chkinp: Checking input parameters for consistency, jdtset= 17. chkinp: Checking input parameters for consistency, jdtset= 18. chkinp: Checking input parameters for consistency, jdtset= 19. chkinp: Checking input parameters for consistency, jdtset= 20. chkinp: Checking input parameters for consistency, jdtset= 21. chkinp: Checking input parameters for consistency, jdtset= 22. chkinp: Checking input parameters for consistency, jdtset= 23. ================================================================================ == DATASET 1 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 1, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 --- 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/1h.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/1h.pspnc - Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994 - 1.00000 1.00000 940714 znucl, zion, pspdat 1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg Note: local psp for atom with Z= 1.0 pspatm : epsatm= 0.04198703 --- l ekb(1:nproj) --> pspatm: atomic psp has been read and splines computed 1.67948119E-01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 1, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 1, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t150o_DS1_EIG Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 1, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 2 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 2, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 2, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 2, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 2, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 3 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 3, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 3, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 3, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 3, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 4 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 4, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 4, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 4, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 4, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 5 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 5, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 5, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 5, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 5, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 6 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 6, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 6, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 6, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 6, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 7 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 7, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 7, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 7, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 7, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 8 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 8, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 8, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 8, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 8, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 9 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 9, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 9, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 9, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 9, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 10 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 10, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 10, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 10, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 10, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 11 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 11, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 11, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 11, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t150o_DS11_EIG Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 11, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 12 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 12, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Compute ELF -------------------------------------------------------------------------------- Compute kinetic energy density Compute gradient of the electron density Electron Localization Function (ELF) [min:0;max:1] ) Maximum= 1.0000E+00 at reduced coord. 0.0000 0.0000 0.0000 ) Minimum= 2.6671E-04 at reduced coord. 0.5000 0.0000 0.0000 Integrated= 1.1121E+02 -------------------------------------------------------------------------------- End of ELF section Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 12, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 12, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 13 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 13, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 13, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Compute gradient of the electron density -------------------------------------------------------------------------------- Result for gradient of the electron density for each direction (1,2,3): 1rst direction: -------------------------------------------------------------------------------- Gradient of the electronic density [el/Bohr^4] ) Maximum= 6.2264E-02 at reduced coord. 0.8000 0.0000 0.0000 ) Minimum= -6.2264E-02 at reduced coord. 0.2000 0.0000 0.0000 Integrated= 0.0000E+00 -------------------------------------------------------------------------------- 2nd direction: -------------------------------------------------------------------------------- Gradient of the electronic density [el/Bohr^4] ) Maximum= 6.8449E-02 at reduced coord. 0.0000 0.7500 0.0000 ) Minimum= -6.8449E-02 at reduced coord. 0.0000 0.2500 0.0000 Integrated= 0.0000E+00 -------------------------------------------------------------------------------- 3rd direction: -------------------------------------------------------------------------------- Gradient of the electronic density [el/Bohr^4] ) Maximum= 6.8449E-02 at reduced coord. 0.0000 0.0000 0.7500 ) Minimum= -6.8449E-02 at reduced coord. 0.0000 0.0000 0.2500 Integrated= 0.0000E+00 -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 13, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 13, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 14 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 14, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 14, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 14, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... bonds_lgth_angles : about to open file t150o_DS14_GEO Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 14, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 15 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 15, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 15, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 15, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 15, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 16 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 16, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 16, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 16, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 16, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 17 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 17, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 17, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 17, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 17, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 18 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 18, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 18, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 18, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 18, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 19 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 19, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 19, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 19, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 19, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 20 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 20, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 20, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 20, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 20, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 21 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 21, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 21, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 21, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 21, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 22 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 22, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 22, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 22, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms prteigrs : about to open file t150o_DS22_EIG Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 22, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 23 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 23, } dimensions: {natom: 2, nkpt: 3, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 24, } cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, } electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 3.00000000E+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)= 7.0000000 0.0000000 0.0000000 G(1)= 0.1428571 0.0000000 0.0000000 R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000 R(3)= 0.0000000 0.0000000 5.0000000 G(3)= 0.0000000 0.0000000 0.2000000 Unit cell volume ucvol= 1.7500000E+02 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= 10 8 8 ecut(hartree)= 2.000 => boxcut(ratio)= 2.24399 getcut : COMMENT - Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2 is sufficient for exact treatment of convolution. Such a large boxcut is a waste : you could raise ecut e.g. ecut= 2.517756 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 26.250 26.151 ================================================================================ --- !BeginCycle iteration_state: {dtset: 23, } solver: {iscf: 7, nstep: 7, nline: 3, wfoptalg: 0, } tolerances: {tolvrs: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -1.1189421356567 -1.119E+00 1.125E-05 4.845E-01 ETOT 2 -1.1192651765465 -3.230E-04 5.190E-11 3.512E-02 ETOT 3 -1.1192821336872 -1.696E-05 3.112E-08 3.519E-03 ETOT 4 -1.1192866110791 -4.477E-06 1.839E-09 1.318E-04 ETOT 5 -1.1192868213788 -2.103E-07 2.439E-10 7.288E-06 ETOT 6 -1.1192868315981 -1.022E-08 1.282E-11 5.025E-08 At SCF step 6 vres2 = 5.03E-08 < tolvrs= 1.00E-06 =>converged. Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 23, } comment : Summary of ground state results lattice_vectors: - [ 7.0000000, 0.0000000, 0.0000000, ] - [ 0.0000000, 5.0000000, 0.0000000, ] - [ 0.0000000, 0.0000000, 5.0000000, ] lattice_lengths: [ 7.00000, 5.00000, 5.00000, ] lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12) lattice_volume: 1.7500000E+02 convergence: {deltae: -1.022E-08, res2: 5.025E-08, residm: 1.282E-11, diffor: null, } etotal : -1.11928683E+00 entropy : 0.00000000E+00 fermie : -7.66040212E-02 cartesian_stress_tensor: # hartree/bohr^3 - [ -8.94497806E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 2.15623576E-03, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 2.15623576E-03, ] pressure_GPa: -3.3520E+01 xred : - [ -1.0393E-01, 0.0000E+00, 0.0000E+00, H] - [ 1.0393E-01, 0.0000E+00, 0.0000E+00, H] cartesian_forces: # hartree/bohr - [ -1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] - [ 1.79865493E-01, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 1.79865493E-01, max: 1.79865493E-01, mean: 1.79865493E-01, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.27930440 2 2.00000 1.27930440 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.012E-13; max= 12.818E-12 reduced coordinates (array xred) for 2 atoms -0.103934937309 0.000000000000 0.000000000000 0.103934937309 0.000000000000 0.000000000000 rms dE/dt= 7.2692E-01; max dE/dt= 1.2591E+00; dE/dt below (all hartree) 1 1.259058452717 0.000000000000 0.000000000000 2 -1.259058452717 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.38500000000000 0.00000000000000 0.00000000000000 2 0.38500000000000 0.00000000000000 0.00000000000000 cartesian forces (hartree/bohr) at end: 1 -0.17986549324531 -0.00000000000000 -0.00000000000000 2 0.17986549324531 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.0384539E-01 1.7986549E-01 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -9.24905475976078 -0.00000000000000 -0.00000000000000 2 9.24905475976078 -0.00000000000000 -0.00000000000000 frms,max,avg= 5.3399443E+00 9.2490548E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 7.000000000000 5.000000000000 5.000000000000 bohr = 3.704240460130 2.645886042950 2.645886042950 angstroms Fermi (or HOMO) energy (hartree) = -0.07660 Average Vxc (hartree)= -0.22301 Eigenvalues (hartree) for nkpt= 3 k points: kpt# 1, nband= 1, wtk= 0.25000, kpt= 0.0000 0.0000 0.0000 (reduced coord) -0.39681 occupation numbers for kpt# 1 2.00000 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 23, } comment : Components of total free energy in Hartree kinetic : 5.35124870906910E-01 hartree : 2.40710893008438E-01 xc : -5.47063598777213E-01 Ewald energy : -2.83289301194379E-01 psp_core : 9.59703539458021E-04 local_psp : -1.06572939908127E+00 non_local_psp : 0.00000000000000E+00 internal : -1.11928683159805E+00 '-kT*entropy' : -2.97830492836179E-15 total_energy : -1.11928683159806E+00 total_energy_eV : -3.04573436240579E+01 band_energy : -7.62447321375306E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.94497806E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 2.15623576E-03 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 2.15623576E-03 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -3.3520E+01 GPa] - sigma(1 1)= -2.63170296E+01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 6.34386355E+01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 6.34386355E+01 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell 7.0000000000E+00 5.0000000000E+00 5.0000000000E+00 Bohr amu 1.00794000E+00 ecut 2.00000000E+00 Hartree etotal1 -1.1192868316E+00 etotal2 -1.1192868316E+00 etotal3 -1.1192868316E+00 etotal4 -1.1192868316E+00 etotal5 -1.1192868316E+00 etotal6 -1.1192868316E+00 etotal7 -1.1192868316E+00 etotal8 -1.1192868316E+00 etotal9 -1.1192868316E+00 etotal10 -1.1192868316E+00 etotal11 -1.1192868316E+00 etotal12 -1.1192868316E+00 etotal13 -1.1192868316E+00 etotal14 -1.1192868316E+00 etotal15 -1.1192868316E+00 etotal16 -1.1192868316E+00 etotal17 -1.1192868316E+00 etotal18 -1.1192868316E+00 etotal19 -1.1192868316E+00 etotal20 -1.1192868316E+00 etotal21 -1.1192868316E+00 etotal22 -1.1192868316E+00 etotal23 -1.1192868316E+00 fcart1 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart2 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart3 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart4 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart5 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart6 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart7 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart8 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart9 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart10 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart11 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart12 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart13 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart14 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart15 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart16 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart17 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart18 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart19 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart20 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart21 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart22 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 fcart23 -1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 1.7986549325E-01 -0.0000000000E+00 -0.0000000000E+00 - fftalg 312 iatsph6 1 2 iatsph8 1 2 istwfk 2 0 3 jdtset 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 kptrlatt 4 0 0 0 1 0 0 0 1 kptrlen 5.00000000E+00 P mkmem 3 natom 2 natsph6 2 natsph8 2 nband 1 ndtset 23 ngfft 10 8 8 nkpt 3 nline 3 nstep 7 nsym 16 ntypat 1 occ 2.000000 2.000000 2.000000 occopt 3 prtden1 1 prtden2 0 prtden3 1 prtden4 0 prtden5 0 prtden6 0 prtden7 0 prtden8 0 prtden9 0 prtden10 0 prtden11 0 prtden12 0 prtden13 0 prtden14 0 prtden15 0 prtden16 0 prtden17 0 prtden18 0 prtden19 0 prtden20 0 prtden21 0 prtden22 0 prtden23 0 prtdos1 0 prtdos2 0 prtdos3 0 prtdos4 1 prtdos5 2 prtdos6 3 prtdos7 4 prtdos8 3 prtdos9 0 prtdos10 0 prtdos11 0 prtdos12 0 prtdos13 0 prtdos14 0 prtdos15 0 prtdos16 0 prtdos17 0 prtdos18 0 prtdos19 0 prtdos20 0 prtdos21 0 prtdos22 0 prtdos23 0 prtdosm1 0 prtdosm2 0 prtdosm3 0 prtdosm4 0 prtdosm5 0 prtdosm6 0 prtdosm7 0 prtdosm8 1 prtdosm9 0 prtdosm10 0 prtdosm11 0 prtdosm12 0 prtdosm13 0 prtdosm14 0 prtdosm15 0 prtdosm16 0 prtdosm17 0 prtdosm18 0 prtdosm19 0 prtdosm20 0 prtdosm21 0 prtdosm22 0 prtdosm23 0 prtebands1 1 prtebands2 0 prtebands3 0 prtebands4 0 prtebands5 0 prtebands6 0 prtebands7 0 prtebands8 0 prtebands9 1 prtebands10 2 prtebands11 0 prtebands12 0 prtebands13 0 prtebands14 0 prtebands15 0 prtebands16 0 prtebands17 0 prtebands18 0 prtebands19 0 prtebands20 0 prtebands21 0 prtebands22 0 prtebands23 0 prteig1 1 prteig2 0 prteig3 0 prteig4 0 prteig5 0 prteig6 0 prteig7 0 prteig8 0 prteig9 0 prteig10 0 prteig11 1 prteig12 0 prteig13 0 prteig14 0 prteig15 0 prteig16 0 prteig17 0 prteig18 0 prteig19 0 prteig20 0 prteig21 0 prteig22 1 prteig23 0 prtelf1 0 prtelf2 0 prtelf3 0 prtelf4 0 prtelf5 0 prtelf6 0 prtelf7 0 prtelf8 0 prtelf9 0 prtelf10 0 prtelf11 0 prtelf12 1 prtelf13 0 prtelf14 0 prtelf15 0 prtelf16 0 prtelf17 0 prtelf18 0 prtelf19 0 prtelf20 0 prtelf21 0 prtelf22 0 prtelf23 0 prtgden1 0 prtgden2 0 prtgden3 0 prtgden4 0 prtgden5 0 prtgden6 0 prtgden7 0 prtgden8 0 prtgden9 0 prtgden10 0 prtgden11 0 prtgden12 0 prtgden13 1 prtgden14 0 prtgden15 0 prtgden16 0 prtgden17 0 prtgden18 0 prtgden19 0 prtgden20 0 prtgden21 0 prtgden22 0 prtgden23 0 prtgeo1 0 prtgeo2 0 prtgeo3 0 prtgeo4 0 prtgeo5 0 prtgeo6 0 prtgeo7 0 prtgeo8 0 prtgeo9 0 prtgeo10 0 prtgeo11 0 prtgeo12 0 prtgeo13 0 prtgeo14 1 prtgeo15 0 prtgeo16 0 prtgeo17 0 prtgeo18 0 prtgeo19 0 prtgeo20 0 prtgeo21 0 prtgeo22 0 prtgeo23 0 prtgsr1 1 prtgsr2 0 prtgsr3 0 prtgsr4 0 prtgsr5 0 prtgsr6 0 prtgsr7 0 prtgsr8 0 prtgsr9 0 prtgsr10 0 prtgsr11 0 prtgsr12 0 prtgsr13 0 prtgsr14 0 prtgsr15 1 prtgsr16 0 prtgsr17 0 prtgsr18 0 prtgsr19 0 prtgsr20 0 prtgsr21 0 prtgsr22 0 prtgsr23 0 prtpot1 0 prtpot2 0 prtpot3 0 prtpot4 0 prtpot5 0 prtpot6 0 prtpot7 0 prtpot8 0 prtpot9 0 prtpot10 0 prtpot11 0 prtpot12 0 prtpot13 0 prtpot14 0 prtpot15 0 prtpot16 1 prtpot17 0 prtpot18 0 prtpot19 0 prtpot20 0 prtpot21 0 prtpot22 0 prtpot23 0 prtvclmb1 0 prtvclmb2 0 prtvclmb3 0 prtvclmb4 0 prtvclmb5 0 prtvclmb6 0 prtvclmb7 0 prtvclmb8 0 prtvclmb9 0 prtvclmb10 0 prtvclmb11 0 prtvclmb12 0 prtvclmb13 0 prtvclmb14 0 prtvclmb15 0 prtvclmb16 0 prtvclmb17 1 prtvclmb18 2 prtvclmb19 0 prtvclmb20 0 prtvclmb21 0 prtvclmb22 0 prtvclmb23 0 prtvha1 0 prtvha2 0 prtvha3 0 prtvha4 0 prtvha5 0 prtvha6 0 prtvha7 0 prtvha8 0 prtvha9 0 prtvha10 0 prtvha11 0 prtvha12 0 prtvha13 0 prtvha14 0 prtvha15 0 prtvha16 0 prtvha17 1 prtvha18 1 prtvha19 1 prtvha20 0 prtvha21 0 prtvha22 0 prtvha23 0 prtvhxc1 0 prtvhxc2 0 prtvhxc3 0 prtvhxc4 0 prtvhxc5 0 prtvhxc6 0 prtvhxc7 0 prtvhxc8 0 prtvhxc9 0 prtvhxc10 0 prtvhxc11 0 prtvhxc12 0 prtvhxc13 0 prtvhxc14 0 prtvhxc15 0 prtvhxc16 0 prtvhxc17 0 prtvhxc18 0 prtvhxc19 0 prtvhxc20 1 prtvhxc21 0 prtvhxc22 0 prtvhxc23 0 prtvxc1 0 prtvxc2 0 prtvxc3 0 prtvxc4 0 prtvxc5 0 prtvxc6 0 prtvxc7 0 prtvxc8 0 prtvxc9 0 prtvxc10 0 prtvxc11 0 prtvxc12 0 prtvxc13 0 prtvxc14 0 prtvxc15 0 prtvxc16 0 prtvxc17 0 prtvxc18 0 prtvxc19 0 prtvxc20 0 prtvxc21 1 prtvxc22 0 prtvxc23 0 prtwf1 1 prtwf2 0 prtwf3 0 prtwf4 0 prtwf5 0 prtwf6 0 prtwf7 0 prtwf8 0 prtwf9 0 prtwf10 0 prtwf11 0 prtwf12 0 prtwf13 0 prtwf14 0 prtwf15 0 prtwf16 0 prtwf17 0 prtwf18 0 prtwf19 0 prtwf20 0 prtwf21 0 prtwf22 1 prtwf23 0 spgroup 123 strten1 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten2 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten3 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten4 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten5 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten6 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten7 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten8 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten9 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten10 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten11 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten12 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten13 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten14 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten15 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten16 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten17 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten18 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten19 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten20 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten21 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten22 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten23 -8.9449780557E-04 2.1562357574E-03 2.1562357574E-03 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0 tolvrs 1.00000000E-06 typat 1 1 wtk 0.25000 0.50000 0.25000 xangst -3.8500000000E-01 0.0000000000E+00 0.0000000000E+00 3.8500000000E-01 0.0000000000E+00 0.0000000000E+00 xcart -7.2754456116E-01 0.0000000000E+00 0.0000000000E+00 7.2754456116E-01 0.0000000000E+00 0.0000000000E+00 xred -1.0393493731E-01 0.0000000000E+00 0.0000000000E+00 1.0393493731E-01 0.0000000000E+00 0.0000000000E+00 znucl 1.00000 ================================================================================ - 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= 5.1 wall= 5.2 ================================================================================ Calculation completed. .Delivered 161 WARNINGs and 120 COMMENTs to log file. +Overall time at end (sec) : cpu= 5.1 wall= 5.2