.Version 9.11.2 of ABINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ABINIT comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 11h58 ) - input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/TestBot_MPI1/v1_t83/t83.abi - output file -> t83.abo - root for input files -> t83i - root for output files -> t83o DATASET 11 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 11. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 98 nfft = 4096 nkpt = 2 ================================================================================ P This job should need less than 1.835 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.014 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 12 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 12. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 98 nfft = 4096 nkpt = 2 ================================================================================ P This job should need less than 1.835 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.014 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 13 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 13. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 100 nfft = 4096 nkpt = 2 ================================================================================ P This job should need less than 1.836 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.014 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 14 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 14. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 104 nfft = 4096 nkpt = 2 ================================================================================ P This job should need less than 1.837 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.015 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 21 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 21. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 138 nfft = 4096 nkpt = 2 ================================================================================ P This job should need less than 1.847 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.019 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 22 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 22. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 144 nfft = 4096 nkpt = 2 ================================================================================ P This job should need less than 1.848 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 23 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 23. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 150 nfft = 4096 nkpt = 2 ================================================================================ P This job should need less than 1.850 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 24 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 24. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 150 nfft = 4096 nkpt = 2 ================================================================================ P This job should need less than 1.850 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 31 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 31. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 178 nfft = 4096 nkpt = 2 ================================================================================ P This job should need less than 1.858 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 32 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 32. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 184 nfft = 4096 nkpt = 2 ================================================================================ P This job should need less than 1.860 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 33 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 33. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 16 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 186 nfft = 4096 nkpt = 2 ================================================================================ P This job should need less than 1.860 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.033 Mbytes. ================================================================================ DATASET 34 : space group F-4 3 m (#216); Bravais cF (face-center cubic) ================================================================================ Values of the parameters that define the memory need for DATASET 34. intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2 lnmax = 2 mgfft = 18 mpssoang = 3 mqgrid = 3001 natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 1 occopt = 0 xclevel = 1 - mband = 4 mffmem = 1 mkmem = 2 mpw = 193 nfft = 5832 nkpt = 2 ================================================================================ P This job should need less than 2.397 Mbytes of memory. Rough estimation (10% accuracy) of disk space for files : _ WF disk file : 0.026 Mbytes ; DEN or POT disk file : 0.046 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 -------- acell11 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr acell12 1.0100000000E+01 1.0100000000E+01 1.0100000000E+01 Bohr acell13 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 Bohr acell14 1.0300000000E+01 1.0300000000E+01 1.0300000000E+01 Bohr acell21 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr acell22 1.0100000000E+01 1.0100000000E+01 1.0100000000E+01 Bohr acell23 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 Bohr acell24 1.0300000000E+01 1.0300000000E+01 1.0300000000E+01 Bohr acell31 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr acell32 1.0100000000E+01 1.0100000000E+01 1.0100000000E+01 Bohr acell33 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 Bohr acell34 1.0300000000E+01 1.0300000000E+01 1.0300000000E+01 Bohr amu 2.80855000E+01 chksymtnons 3 diemac 1.20000000E+01 ecut11 4.00000000E+00 Hartree ecut12 4.00000000E+00 Hartree ecut13 4.00000000E+00 Hartree ecut14 4.00000000E+00 Hartree ecut21 5.00000000E+00 Hartree ecut22 5.00000000E+00 Hartree ecut23 5.00000000E+00 Hartree ecut24 5.00000000E+00 Hartree ecut31 6.00000000E+00 Hartree ecut32 6.00000000E+00 Hartree ecut33 6.00000000E+00 Hartree ecut34 6.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree enunit 2 - fftalg 312 getwfk -1 intxc 1 jdtset 11 12 13 14 21 22 23 24 31 32 33 34 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 2 natom 2 nband 4 ndtset 12 ngfft11 16 16 16 ngfft12 16 16 16 ngfft13 16 16 16 ngfft14 16 16 16 ngfft21 16 16 16 ngfft22 16 16 16 ngfft23 16 16 16 ngfft24 16 16 16 ngfft31 16 16 16 ngfft32 16 16 16 ngfft33 16 16 16 ngfft34 18 18 18 nkpt 2 nline 3 nstep 10 nsym 24 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 occopt 0 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 216 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 -0.5000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 -0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 toldfe 1.00000000E-06 Hartree typat 1 1 wtk 0.25000 0.75000 xangst11 -6.6147151074E-01 -6.6147151074E-01 -6.6147151074E-01 6.6147151074E-01 6.6147151074E-01 6.6147151074E-01 xangst12 -6.6808622584E-01 -6.6808622584E-01 -6.6808622584E-01 6.6808622584E-01 6.6808622584E-01 6.6808622584E-01 xangst13 -6.7470094095E-01 -6.7470094095E-01 -6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 xangst14 -6.8131565606E-01 -6.8131565606E-01 -6.8131565606E-01 6.8131565606E-01 6.8131565606E-01 6.8131565606E-01 xangst21 -6.6147151074E-01 -6.6147151074E-01 -6.6147151074E-01 6.6147151074E-01 6.6147151074E-01 6.6147151074E-01 xangst22 -6.6808622584E-01 -6.6808622584E-01 -6.6808622584E-01 6.6808622584E-01 6.6808622584E-01 6.6808622584E-01 xangst23 -6.7470094095E-01 -6.7470094095E-01 -6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 xangst24 -6.8131565606E-01 -6.8131565606E-01 -6.8131565606E-01 6.8131565606E-01 6.8131565606E-01 6.8131565606E-01 xangst31 -6.6147151074E-01 -6.6147151074E-01 -6.6147151074E-01 6.6147151074E-01 6.6147151074E-01 6.6147151074E-01 xangst32 -6.6808622584E-01 -6.6808622584E-01 -6.6808622584E-01 6.6808622584E-01 6.6808622584E-01 6.6808622584E-01 xangst33 -6.7470094095E-01 -6.7470094095E-01 -6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 xangst34 -6.8131565606E-01 -6.8131565606E-01 -6.8131565606E-01 6.8131565606E-01 6.8131565606E-01 6.8131565606E-01 xcart11 -1.2500000000E+00 -1.2500000000E+00 -1.2500000000E+00 1.2500000000E+00 1.2500000000E+00 1.2500000000E+00 xcart12 -1.2625000000E+00 -1.2625000000E+00 -1.2625000000E+00 1.2625000000E+00 1.2625000000E+00 1.2625000000E+00 xcart13 -1.2750000000E+00 -1.2750000000E+00 -1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 xcart14 -1.2875000000E+00 -1.2875000000E+00 -1.2875000000E+00 1.2875000000E+00 1.2875000000E+00 1.2875000000E+00 xcart21 -1.2500000000E+00 -1.2500000000E+00 -1.2500000000E+00 1.2500000000E+00 1.2500000000E+00 1.2500000000E+00 xcart22 -1.2625000000E+00 -1.2625000000E+00 -1.2625000000E+00 1.2625000000E+00 1.2625000000E+00 1.2625000000E+00 xcart23 -1.2750000000E+00 -1.2750000000E+00 -1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 xcart24 -1.2875000000E+00 -1.2875000000E+00 -1.2875000000E+00 1.2875000000E+00 1.2875000000E+00 1.2875000000E+00 xcart31 -1.2500000000E+00 -1.2500000000E+00 -1.2500000000E+00 1.2500000000E+00 1.2500000000E+00 1.2500000000E+00 xcart32 -1.2625000000E+00 -1.2625000000E+00 -1.2625000000E+00 1.2625000000E+00 1.2625000000E+00 1.2625000000E+00 xcart33 -1.2750000000E+00 -1.2750000000E+00 -1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 xcart34 -1.2875000000E+00 -1.2875000000E+00 -1.2875000000E+00 1.2875000000E+00 1.2875000000E+00 1.2875000000E+00 xred -1.2500000000E-01 -1.2500000000E-01 -1.2500000000E-01 1.2500000000E-01 1.2500000000E-01 1.2500000000E-01 znucl 14.00000 ================================================================================ chkinp: Checking input parameters for consistency, jdtset= 11. chkinp: Checking input parameters for consistency, jdtset= 12. chkinp: Checking input parameters for consistency, jdtset= 13. chkinp: Checking input parameters for consistency, jdtset= 14. chkinp: Checking input parameters for consistency, jdtset= 21. chkinp: Checking input parameters for consistency, jdtset= 22. chkinp: Checking input parameters for consistency, jdtset= 23. chkinp: Checking input parameters for consistency, jdtset= 24. chkinp: Checking input parameters for consistency, jdtset= 31. chkinp: Checking input parameters for consistency, jdtset= 32. chkinp: Checking input parameters for consistency, jdtset= 33. chkinp: Checking input parameters for consistency, jdtset= 34. ================================================================================ == DATASET 11 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 11, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000 R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000 R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000 Unit cell volume ucvol= 2.5000000E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.000 => boxcut(ratio)= 2.51327 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= 6.316547 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/14si.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 - 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm : epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed 2.29419171E+01 ecore*ucvol(ha*bohr**3) -------------------------------------------------------------------------------- _setup2: Arith. and geom. avg. npw (full set) are 97.250 97.249 ================================================================================ --- !BeginCycle iteration_state: {dtset: 11, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.8170456257763 -8.817E+00 1.067E-03 3.159E+00 ETOT 2 -8.8218165465040 -4.771E-03 7.325E-08 7.378E-02 ETOT 3 -8.8218851242254 -6.858E-05 3.309E-07 1.752E-03 ETOT 4 -8.8218866052195 -1.481E-06 1.920E-08 1.085E-04 ETOT 5 -8.8218867931814 -1.880E-07 1.797E-09 5.810E-07 ETOT 6 -8.8218867938661 -6.846E-10 4.041E-12 5.515E-10 At SCF step 6, etot is converged : for the second time, diff in etot= 6.846E-10 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.33190415E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.33190415E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.33190415E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 11, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0000000, 5.0000000, ] - [ 5.0000000, 0.0000000, 5.0000000, ] - [ 5.0000000, 5.0000000, 0.0000000, ] lattice_lengths: [ 7.07107, 7.07107, 7.07107, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5000000E+02 convergence: {deltae: -6.846E-10, res2: 5.515E-10, residm: 4.041E-12, diffor: null, } etotal : -8.82188679E+00 entropy : 0.00000000E+00 fermie : 2.15339992E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.33190415E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -3.33190415E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -3.33190415E-04, ] pressure_GPa: 9.8028E+00 xred : - [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si] cartesian_forces: # hartree/bohr - [ 3.15544362E-31, 3.15544362E-31, 3.15544362E-31, ] - [ -3.15544362E-31, -3.15544362E-31, -3.15544362E-31, ] force_length_stats: {min: 5.46538867E-31, max: 5.46538867E-31, mean: 5.46538867E-31, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.82282341 2 2.00000 1.82282530 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 22.404E-13; max= 40.406E-13 reduced coordinates (array xred) for 2 atoms -0.125000000000 -0.125000000000 -0.125000000000 0.125000000000 0.125000000000 0.125000000000 rms dE/dt= 3.3261E-30; max dE/dt= 2.1036E-30; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.66147151073750 -0.66147151073750 -0.66147151073750 2 0.66147151073750 0.66147151073750 0.66147151073750 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 3.1554436E-31 3.1554436E-31 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 1.6225942E-29 1.6225942E-29 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t83o_DS11_EIG Fermi (or HOMO) energy (hartree) = 0.21534 Average Vxc (hartree)= -0.36334 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.17786 0.09737 0.21534 0.21534 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.85970 Average Vxc (eV)= -9.88695 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.83993 2.64954 5.85970 5.85970 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 : 3.05562797569347E+00 hartree : 5.06873670691486E-01 xc : -3.57917637891509E+00 Ewald energy : -8.61887687062694E+00 psp_core : 9.17676685691355E-02 local_psp : -2.33792219520695E+00 non_local_psp : 2.05981933592880E+00 total_energy : -8.82188679386608E+00 total_energy_eV : -2.40055747917355E+02 band_energy : 4.20317458387036E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.33190415E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.33190415E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.33190415E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 9.8028E+00 GPa] - sigma(1 1)= -9.80279880E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -9.80279880E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -9.80279880E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 12 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 12, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 98, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 11. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0500000 5.0500000 G(1)= -0.0990099 0.0990099 0.0990099 R(2)= 5.0500000 0.0000000 5.0500000 G(2)= 0.0990099 -0.0990099 0.0990099 R(3)= 5.0500000 5.0500000 0.0000000 G(3)= 0.0990099 0.0990099 -0.0990099 Unit cell volume ucvol= 2.5757525E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.000 => boxcut(ratio)= 2.48839 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= 6.192086 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t83o_DS11_WFK _setup2: Arith. and geom. avg. npw (full set) are 97.250 97.249 ================================================================================ --- !BeginCycle iteration_state: {dtset: 12, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.8237686522013 -8.824E+00 4.691E-09 6.048E-02 ETOT 2 -8.8238489174290 -8.027E-05 6.433E-11 1.073E-03 ETOT 3 -8.8238500214584 -1.104E-06 5.855E-09 1.771E-05 ETOT 4 -8.8238500335137 -1.206E-08 6.642E-11 2.287E-08 ETOT 5 -8.8238500335243 -1.062E-11 2.398E-14 7.485E-11 At SCF step 5, etot is converged : for the second time, diff in etot= 1.062E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.80787237E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.80787237E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.80787237E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 12, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0500000, 5.0500000, ] - [ 5.0500000, 0.0000000, 5.0500000, ] - [ 5.0500000, 5.0500000, 0.0000000, ] lattice_lengths: [ 7.14178, 7.14178, 7.14178, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5757525E+02 convergence: {deltae: -1.062E-11, res2: 7.485E-11, residm: 2.398E-14, diffor: null, } etotal : -8.82385003E+00 entropy : 0.00000000E+00 fermie : 2.03915821E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.80787237E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.80787237E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.80787237E-04, ] pressure_GPa: 5.3189E+00 xred : - [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si] cartesian_forces: # hartree/bohr - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.84881466 2 2.00000 1.84881452 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 15.941E-15; max= 23.980E-15 reduced coordinates (array xred) for 2 atoms -0.125000000000 -0.125000000000 -0.125000000000 0.125000000000 0.125000000000 0.125000000000 rms dE/dt= 7.0819E-30; max dE/dt= 6.3109E-30; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.66808622584487 -0.66808622584487 -0.66808622584487 2 0.66808622584487 0.66808622584487 0.66808622584487 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.100000000000 10.100000000000 10.100000000000 bohr = 5.344689806759 5.344689806759 5.344689806759 angstroms prteigrs : about to open file t83o_DS12_EIG Fermi (or HOMO) energy (hartree) = 0.20392 Average Vxc (hartree)= -0.35919 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18256 0.08769 0.20392 0.20392 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.54883 Average Vxc (eV)= -9.77400 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.96779 2.38608 5.54883 5.54883 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 : 3.01528711740109E+00 hartree : 5.19232544812897E-01 xc : -3.56039706242493E+00 Ewald energy : -8.53354145606624E+00 psp_core : 8.90687950114922E-02 local_psp : -2.40093153402837E+00 non_local_psp : 2.04743156176972E+00 total_energy : -8.82385003352433E+00 total_energy_eV : -2.40109170385305E+02 band_energy : 3.52138883415933E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.80787237E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.80787237E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.80787237E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 5.3189E+00 GPa] - sigma(1 1)= -5.31894325E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -5.31894325E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -5.31894325E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 13 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 13, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 100, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 12. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1000000 5.1000000 G(1)= -0.0980392 0.0980392 0.0980392 R(2)= 5.1000000 0.0000000 5.1000000 G(2)= 0.0980392 -0.0980392 0.0980392 R(3)= 5.1000000 5.1000000 0.0000000 G(3)= 0.0980392 0.0980392 -0.0980392 Unit cell volume ucvol= 2.6530200E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.000 => boxcut(ratio)= 2.46399 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= 6.071268 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t83o_DS12_WFK _setup2: Arith. and geom. avg. npw (full set) are 99.500 99.496 ================================================================================ --- !BeginCycle iteration_state: {dtset: 13, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.8246469778456 -8.825E+00 4.440E-09 5.847E-02 ETOT 2 -8.8247258654620 -7.889E-05 6.719E-11 1.106E-03 ETOT 3 -8.8247270290469 -1.164E-06 5.959E-09 1.887E-05 ETOT 4 -8.8247270420791 -1.303E-08 6.954E-11 2.655E-08 ETOT 5 -8.8247270420913 -1.226E-11 3.499E-14 8.088E-11 At SCF step 5, etot is converged : for the second time, diff in etot= 1.226E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.60431331E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.60431331E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.60431331E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 13, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1000000, 5.1000000, ] - [ 5.1000000, 0.0000000, 5.1000000, ] - [ 5.1000000, 5.1000000, 0.0000000, ] lattice_lengths: [ 7.21249, 7.21249, 7.21249, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6530200E+02 convergence: {deltae: -1.226E-11, res2: 8.088E-11, residm: 3.499E-14, diffor: null, } etotal : -8.82472704E+00 entropy : 0.00000000E+00 fermie : 1.92995367E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.60431331E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.60431331E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.60431331E-05, ] pressure_GPa: 1.3546E+00 xred : - [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si] cartesian_forces: # hartree/bohr - [ -1.23742887E-30, 8.24952581E-31, -8.24952581E-31, ] - [ 1.23742887E-30, -8.24952581E-31, 8.24952581E-31, ] force_length_stats: {min: 1.70068331E-30, max: 1.70068331E-30, mean: 1.70068331E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.80353448 2 2.00000 1.80353449 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 20.276E-15; max= 34.986E-15 reduced coordinates (array xred) for 2 atoms -0.125000000000 -0.125000000000 -0.125000000000 0.125000000000 0.125000000000 0.125000000000 rms dE/dt= 8.7581E-30; max dE/dt= 2.1036E-29; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.67470094095225 -0.67470094095225 -0.67470094095225 2 0.67470094095225 0.67470094095225 0.67470094095225 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 9.8188997E-31 1.2374289E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.0490808E-29 6.3631146E-29 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.200000000000 10.200000000000 10.200000000000 bohr = 5.397607527618 5.397607527618 5.397607527618 angstroms prteigrs : about to open file t83o_DS13_EIG Fermi (or HOMO) energy (hartree) = 0.19300 Average Vxc (hartree)= -0.35510 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18710 0.07823 0.19300 0.19300 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.25167 Average Vxc (eV)= -9.66287 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.09117 2.12861 5.25167 5.25167 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 13, } comment : Components of total free energy in Hartree kinetic : 2.97633171599191E+00 hartree : 5.31625232284137E-01 xc : -3.54215624694637E+00 Ewald energy : -8.44987928492837E+00 psp_core : 8.64747236820072E-02 local_psp : -2.46347473066557E+00 non_local_psp : 2.03635154849094E+00 total_energy : -8.82472704209133E+00 total_energy_eV : -2.40133035002069E+02 band_energy : 2.86571820065509E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.60431331E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.60431331E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.60431331E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.3546E+00 GPa] - sigma(1 1)= -1.35463552E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.35463552E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.35463552E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 14 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 14, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 104, } cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 13. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1500000 5.1500000 G(1)= -0.0970874 0.0970874 0.0970874 R(2)= 5.1500000 0.0000000 5.1500000 G(2)= 0.0970874 -0.0970874 0.0970874 R(3)= 5.1500000 5.1500000 0.0000000 G(3)= 0.0970874 0.0970874 -0.0970874 Unit cell volume ucvol= 2.7318175E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 4.000 => boxcut(ratio)= 2.44007 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= 5.953951 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t83o_DS13_WFK _setup2: Arith. and geom. avg. npw (full set) are 104.000 104.000 ================================================================================ --- !BeginCycle iteration_state: {dtset: 14, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.8245953304196 -8.825E+00 1.145E-08 5.671E-02 ETOT 2 -8.8246730842553 -7.775E-05 7.865E-11 1.141E-03 ETOT 3 -8.8246743095744 -1.225E-06 6.088E-09 2.021E-05 ETOT 4 -8.8246743237355 -1.416E-08 7.428E-11 3.118E-08 ETOT 5 -8.8246743237501 -1.457E-11 4.865E-14 9.036E-11 At SCF step 5, etot is converged : for the second time, diff in etot= 1.457E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.78486929E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.78486929E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.78486929E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 14, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1500000, 5.1500000, ] - [ 5.1500000, 0.0000000, 5.1500000, ] - [ 5.1500000, 5.1500000, 0.0000000, ] lattice_lengths: [ 7.28320, 7.28320, 7.28320, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7318175E+02 convergence: {deltae: -1.457E-11, res2: 9.036E-11, residm: 4.865E-14, diffor: null, } etotal : -8.82467432E+00 entropy : 0.00000000E+00 fermie : 1.82569376E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 4.78486929E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 4.78486929E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 4.78486929E-05, ] pressure_GPa: -1.4078E+00 xred : - [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si] cartesian_forces: # hartree/bohr - [ -8.16943332E-31, -8.16943332E-31, 8.16943332E-31, ] - [ 8.16943332E-31, 8.16943332E-31, -8.16943332E-31, ] force_length_stats: {min: 1.41498736E-30, max: 1.41498736E-30, mean: 1.41498736E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.82931139 2 2.00000 1.82931139 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 27.871E-15; max= 48.646E-15 reduced coordinates (array xred) for 2 atoms -0.125000000000 -0.125000000000 -0.125000000000 0.125000000000 0.125000000000 0.125000000000 rms dE/dt= 1.3305E-29; max dE/dt= 1.2622E-29; dE/dt below (all hartree) 1 0.000000000000 -0.000000000000 0.000000000000 2 0.000000000000 -0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.68131565605962 -0.68131565605962 -0.68131565605962 2 0.68131565605962 0.68131565605962 0.68131565605962 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 8.1694333E-31 8.1694333E-31 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 4.2008912E-29 4.2008912E-29 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.300000000000 10.300000000000 10.300000000000 bohr = 5.450525248477 5.450525248477 5.450525248477 angstroms prteigrs : about to open file t83o_DS14_EIG Fermi (or HOMO) energy (hartree) = 0.18257 Average Vxc (hartree)= -0.35109 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.19143 0.06907 0.18257 0.18257 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 4.96797 Average Vxc (eV)= -9.55355 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.20908 1.87954 4.96797 4.96797 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 14, } comment : Components of total free energy in Hartree kinetic : 2.93882442227190E+00 hartree : 5.44044632375204E-01 xc : -3.52444234645857E+00 Ewald energy : -8.36784162196786E+00 psp_core : 8.39804164893294E-02 local_psp : -2.52577233584964E+00 non_local_psp : 2.02653250938956E+00 total_energy : -8.82467432375008E+00 total_energy_eV : -2.40131600463049E+02 band_energy : 2.23414839213334E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.78486929E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 4.78486929E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 4.78486929E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.4078E+00 GPa] - sigma(1 1)= 1.40775691E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.40775691E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.40775691E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 21 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 21, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 138, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 14. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000 R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000 R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000 Unit cell volume ucvol= 2.5000000E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 5.000 => boxcut(ratio)= 2.24794 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= 6.316547 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/14si.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 - 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm : epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t83o_DS14_WFK _setup2: Arith. and geom. avg. npw (full set) are 133.500 133.475 ================================================================================ --- !BeginCycle iteration_state: {dtset: 21, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.8423352793387 -8.842E+00 6.640E-08 4.429E-01 ETOT 2 -8.8429278902814 -5.926E-04 1.872E-09 6.045E-03 ETOT 3 -8.8429340436886 -6.153E-06 3.467E-08 1.063E-04 ETOT 4 -8.8429341170336 -7.335E-08 4.654E-10 8.196E-08 ETOT 5 -8.8429341171028 -6.911E-11 1.700E-13 3.541E-10 At SCF step 5, etot is converged : for the second time, diff in etot= 6.911E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.16446527E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.16446527E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.16446527E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 21, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0000000, 5.0000000, ] - [ 5.0000000, 0.0000000, 5.0000000, ] - [ 5.0000000, 5.0000000, 0.0000000, ] lattice_lengths: [ 7.07107, 7.07107, 7.07107, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5000000E+02 convergence: {deltae: -6.911E-11, res2: 3.541E-10, residm: 1.700E-13, diffor: null, } etotal : -8.84293412E+00 entropy : 0.00000000E+00 fermie : 2.14729322E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.16446527E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -3.16446527E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -3.16446527E-04, ] pressure_GPa: 9.3102E+00 xred : - [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si] cartesian_forces: # hartree/bohr - [ -2.10362908E-31, 1.05181454E-30, -1.05181454E-30, ] - [ 2.10362908E-31, -1.05181454E-30, 1.05181454E-30, ] force_length_stats: {min: 1.50229165E-30, max: 1.50229165E-30, mean: 1.50229165E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.84705967 2 2.00000 1.84705967 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 10.749E-14; max= 17.002E-14 reduced coordinates (array xred) for 2 atoms -0.125000000000 -0.125000000000 -0.125000000000 0.125000000000 0.125000000000 0.125000000000 rms dE/dt= 5.1528E-30; max dE/dt= 4.2073E-30; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.66147151073750 -0.66147151073750 -0.66147151073750 2 0.66147151073750 0.66147151073750 0.66147151073750 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 8.6734849E-31 1.0518145E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 4.4600849E-29 5.4086474E-29 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t83o_DS21_EIG Fermi (or HOMO) energy (hartree) = 0.21473 Average Vxc (hartree)= -0.36318 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18207 0.09400 0.21473 0.21473 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.84308 Average Vxc (eV)= -9.88250 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -4.95451 2.55796 5.84308 5.84308 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 : 3.08584235644239E+00 hartree : 5.12921004209067E-01 xc : -3.58128227570672E+00 Ewald energy : -8.61887687062694E+00 psp_core : 9.17676685691355E-02 local_psp : -2.34252125623329E+00 non_local_psp : 2.00921525624360E+00 total_energy : -8.84293411710275E+00 total_energy_eV : -2.40628474709173E+02 band_energy : 4.04993122478277E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.16446527E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.16446527E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.16446527E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 9.3102E+00 GPa] - sigma(1 1)= -9.31017668E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -9.31017668E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -9.31017668E+00 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: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 144, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 21. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0500000 5.0500000 G(1)= -0.0990099 0.0990099 0.0990099 R(2)= 5.0500000 0.0000000 5.0500000 G(2)= 0.0990099 -0.0990099 0.0990099 R(3)= 5.0500000 5.0500000 0.0000000 G(3)= 0.0990099 0.0990099 -0.0990099 Unit cell volume ucvol= 2.5757525E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 5.000 => boxcut(ratio)= 2.22568 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= 6.192086 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t83o_DS21_WFK _setup2: Arith. and geom. avg. npw (full set) are 138.000 137.957 ================================================================================ --- !BeginCycle iteration_state: {dtset: 22, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.8446928793154 -8.845E+00 2.467E-08 6.034E-02 ETOT 2 -8.8447738396018 -8.096E-05 2.480E-10 1.025E-03 ETOT 3 -8.8447748945321 -1.055E-06 5.970E-09 1.769E-05 ETOT 4 -8.8447749068188 -1.229E-08 7.397E-11 1.817E-08 ETOT 5 -8.8447749068306 -1.186E-11 3.806E-14 7.569E-11 At SCF step 5, etot is converged : for the second time, diff in etot= 1.186E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.77982356E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.77982356E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.77982356E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 22, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0500000, 5.0500000, ] - [ 5.0500000, 0.0000000, 5.0500000, ] - [ 5.0500000, 5.0500000, 0.0000000, ] lattice_lengths: [ 7.14178, 7.14178, 7.14178, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5757525E+02 convergence: {deltae: -1.186E-11, res2: 7.569E-11, residm: 3.806E-14, diffor: null, } etotal : -8.84477491E+00 entropy : 0.00000000E+00 fermie : 2.03516202E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.77982356E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.77982356E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.77982356E-04, ] pressure_GPa: 5.2364E+00 xred : - [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si] cartesian_forces: # hartree/bohr - [ 6.24840321E-31, 2.08280107E-31, -2.29108118E-30, ] - [ -6.24840321E-31, -2.08280107E-31, 2.29108118E-30, ] force_length_stats: {min: 2.38387478E-30, max: 2.38387478E-30, mean: 2.38387478E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.87310869 2 2.00000 1.87310869 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 26.242E-15; max= 38.060E-15 reduced coordinates (array xred) for 2 atoms -0.125000000000 -0.125000000000 -0.125000000000 0.125000000000 0.125000000000 0.125000000000 rms dE/dt= 1.4675E-29; max dE/dt= 1.2622E-29; dE/dt below (all hartree) 1 -0.000000000000 -0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.66808622584487 -0.66808622584487 -0.66808622584487 2 0.66808622584487 0.66808622584487 0.66808622584487 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.3763307E-30 2.2910812E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 7.0773767E-29 1.1781212E-28 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.100000000000 10.100000000000 10.100000000000 bohr = 5.344689806759 5.344689806759 5.344689806759 angstroms prteigrs : about to open file t83o_DS22_EIG Fermi (or HOMO) energy (hartree) = 0.20352 Average Vxc (hartree)= -0.35901 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18695 0.08449 0.20352 0.20352 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.53796 Average Vxc (eV)= -9.76914 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.08715 2.29915 5.53796 5.53796 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 : 3.04574051661541E+00 hartree : 5.25492851498111E-01 xc : -3.56253216721174E+00 Ewald energy : -8.53354145606624E+00 psp_core : 8.90687950114922E-02 local_psp : -2.40399677667365E+00 non_local_psp : 1.99499332999599E+00 total_energy : -8.84477490683062E+00 total_energy_eV : -2.40678565145064E+02 band_energy : 3.37063865127645E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.77982356E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.77982356E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.77982356E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 5.2364E+00 GPa] - sigma(1 1)= -5.23642081E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -5.23642081E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -5.23642081E+00 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: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 22. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1000000 5.1000000 G(1)= -0.0980392 0.0980392 0.0980392 R(2)= 5.1000000 0.0000000 5.1000000 G(2)= 0.0980392 -0.0980392 0.0980392 R(3)= 5.1000000 5.1000000 0.0000000 G(3)= 0.0980392 0.0980392 -0.0980392 Unit cell volume ucvol= 2.6530200E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 5.000 => boxcut(ratio)= 2.20386 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= 6.071268 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t83o_DS22_WFK _setup2: Arith. and geom. avg. npw (full set) are 144.750 144.719 ================================================================================ --- !BeginCycle iteration_state: {dtset: 23, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.8456012412838 -8.846E+00 1.494E-08 5.901E-02 ETOT 2 -8.8456814490031 -8.021E-05 2.361E-10 1.084E-03 ETOT 3 -8.8456825851288 -1.136E-06 6.245E-09 1.927E-05 ETOT 4 -8.8456825986726 -1.354E-08 7.939E-11 2.121E-08 ETOT 5 -8.8456825986864 -1.381E-11 4.624E-14 8.775E-11 At SCF step 5, etot is converged : for the second time, diff in etot= 1.381E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.65569847E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.65569847E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.65569847E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 23, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1000000, 5.1000000, ] - [ 5.1000000, 0.0000000, 5.1000000, ] - [ 5.1000000, 5.1000000, 0.0000000, ] lattice_lengths: [ 7.21249, 7.21249, 7.21249, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6530200E+02 convergence: {deltae: -1.381E-11, res2: 8.775E-11, residm: 4.624E-14, diffor: null, } etotal : -8.84568260E+00 entropy : 0.00000000E+00 fermie : 1.92734659E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -6.65569847E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -6.65569847E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -6.65569847E-05, ] pressure_GPa: 1.9582E+00 xred : - [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si] cartesian_forces: # hartree/bohr - [ -1.03119073E-30, 2.26861960E-30, -2.68109589E-30, ] - [ 1.03119073E-30, -2.26861960E-30, 2.68109589E-30, ] force_length_stats: {min: 3.66036396E-30, max: 3.66036396E-30, mean: 3.66036396E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.82738922 2 2.00000 1.82738922 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 34.212E-15; max= 46.236E-15 reduced coordinates (array xred) for 2 atoms -0.125000000000 -0.125000000000 -0.125000000000 0.125000000000 0.125000000000 0.125000000000 rms dE/dt= 1.1775E-29; max dE/dt= 1.6829E-29; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.67470094095225 -0.67470094095225 -0.67470094095225 2 0.67470094095225 0.67470094095225 0.67470094095225 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 2.1133121E-30 2.6810959E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.0867087E-28 1.3786748E-28 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.200000000000 10.200000000000 10.200000000000 bohr = 5.397607527618 5.397607527618 5.397607527618 angstroms prteigrs : about to open file t83o_DS23_EIG Fermi (or HOMO) energy (hartree) = 0.19273 Average Vxc (hartree)= -0.35491 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.19160 0.07522 0.19273 0.19273 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.24458 Average Vxc (eV)= -9.65770 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.21359 2.04673 5.24458 5.24458 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 : 3.00718536284038E+00 hartree : 5.38088171961629E-01 xc : -3.54435287209632E+00 Ewald energy : -8.44987928492837E+00 psp_core : 8.64747236820072E-02 local_psp : -2.46595245623238E+00 non_local_psp : 1.98275375608661E+00 total_energy : -8.84568259868644E+00 total_energy_eV : -2.40703264696579E+02 band_energy : 2.71614897173607E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.65569847E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -6.65569847E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -6.65569847E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.9582E+00 GPa] - sigma(1 1)= -1.95817377E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.95817377E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.95817377E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 24 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 24, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, } cutoff_energies: {ecut: 5.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 23. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1500000 5.1500000 G(1)= -0.0970874 0.0970874 0.0970874 R(2)= 5.1500000 0.0000000 5.1500000 G(2)= 0.0970874 -0.0970874 0.0970874 R(3)= 5.1500000 5.1500000 0.0000000 G(3)= 0.0970874 0.0970874 -0.0970874 Unit cell volume ucvol= 2.7318175E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 5.000 => boxcut(ratio)= 2.18247 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t83o_DS23_WFK _setup2: Arith. and geom. avg. npw (full set) are 146.250 146.234 ================================================================================ --- !BeginCycle iteration_state: {dtset: 24, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.8457953341775 -8.846E+00 1.035E-08 5.783E-02 ETOT 2 -8.8458749827254 -7.965E-05 2.160E-10 1.145E-03 ETOT 3 -8.8458762037023 -1.221E-06 6.494E-09 2.108E-05 ETOT 4 -8.8458762187139 -1.501E-08 8.564E-11 2.499E-08 ETOT 5 -8.8458762187303 -1.637E-11 6.037E-14 1.046E-10 At SCF step 5, etot is converged : for the second time, diff in etot= 1.637E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.51610012E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.51610012E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.51610012E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 24, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1500000, 5.1500000, ] - [ 5.1500000, 0.0000000, 5.1500000, ] - [ 5.1500000, 5.1500000, 0.0000000, ] lattice_lengths: [ 7.28320, 7.28320, 7.28320, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7318175E+02 convergence: {deltae: -1.637E-11, res2: 1.046E-10, residm: 6.037E-14, diffor: null, } etotal : -8.84587622E+00 entropy : 0.00000000E+00 fermie : 1.82345625E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 1.51610012E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 1.51610012E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 1.51610012E-05, ] pressure_GPa: -4.4605E-01 xred : - [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si] cartesian_forces: # hartree/bohr - [ 8.16943332E-31, 1.63388666E-30, -2.45083000E-30, ] - [ -8.16943332E-31, -1.63388666E-30, 2.45083000E-30, ] force_length_stats: {min: 3.05672205E-30, max: 3.05672205E-30, mean: 3.05672205E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.85352784 2 2.00000 1.85352784 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 42.335E-15; max= 60.367E-15 reduced coordinates (array xred) for 2 atoms -0.125000000000 -0.125000000000 -0.125000000000 0.125000000000 0.125000000000 0.125000000000 rms dE/dt= 9.7162E-30; max dE/dt= 1.6829E-29; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.68131565605962 -0.68131565605962 -0.68131565605962 2 0.68131565605962 0.68131565605962 0.68131565605962 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.7647993E-30 2.4508300E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 9.0749621E-29 1.2602673E-28 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.300000000000 10.300000000000 10.300000000000 bohr = 5.450525248477 5.450525248477 5.450525248477 angstroms prteigrs : about to open file t83o_DS24_EIG Fermi (or HOMO) energy (hartree) = 0.18235 Average Vxc (hartree)= -0.35089 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.19609 0.06616 0.18235 0.18235 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 4.96188 Average Vxc (eV)= -9.54808 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.33585 1.80020 4.96188 4.96188 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 24, } comment : Components of total free energy in Hartree kinetic : 2.97031074604150E+00 hartree : 5.50763300290239E-01 xc : -3.52673079722269E+00 Ewald energy : -8.36784162196786E+00 psp_core : 8.39804164893294E-02 local_psp : -2.52797119037498E+00 non_local_psp : 1.97161292801420E+00 total_energy : -8.84587621873026E+00 total_energy_eV : -2.40708533365914E+02 band_energy : 2.08420615890099E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.51610012E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.51610012E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.51610012E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -4.4605E-01 GPa] - sigma(1 1)= 4.46051981E-01 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 4.46051981E-01 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 4.46051981E-01 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 31 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 31, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 178, } cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 24. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0000000 5.0000000 G(1)= -0.1000000 0.1000000 0.1000000 R(2)= 5.0000000 0.0000000 5.0000000 G(2)= 0.1000000 -0.1000000 0.1000000 R(3)= 5.0000000 5.0000000 0.0000000 G(3)= 0.1000000 0.1000000 -0.1000000 Unit cell volume ucvol= 2.5000000E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 6.000 => boxcut(ratio)= 2.05208 --- Pseudopotential description ------------------------------------------------ - pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/Psps_for_tests/PseudosTM_pwteter/14si.pspnc - Troullier-Martins psp for element Si Thu Oct 27 17:31:21 EDT 1994 - 14.00000 4.00000 940714 znucl, zion, pspdat 1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well 0 5.907 14.692 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1 2.617 4.181 1 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 2 0.000 0.000 0 2.0872718 l,e99.0,e99.9,nproj,rcpsp 0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm 1.80626423934776 0.22824404341771 1.17378968127746 rchrg,fchrg,qchrg pspatm : epsatm= 1.43386982 --- l ekb(1:nproj) --> 0 3.287949 1 1.849886 pspatm: atomic psp has been read and splines computed -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t83o_DS24_WFK _setup2: Arith. and geom. avg. npw (full set) are 175.500 175.446 ================================================================================ --- !BeginCycle iteration_state: {dtset: 31, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.8544267817042 -8.854E+00 6.132E-08 5.067E-01 ETOT 2 -8.8550994382224 -6.727E-04 2.355E-09 7.128E-03 ETOT 3 -8.8551066999254 -7.262E-06 4.306E-08 1.220E-04 ETOT 4 -8.8551067860580 -8.613E-08 5.908E-10 9.404E-08 ETOT 5 -8.8551067861498 -9.173E-11 3.060E-13 5.429E-10 At SCF step 5, etot is converged : for the second time, diff in etot= 9.173E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.14916294E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.14916294E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.14916294E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 31, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0000000, 5.0000000, ] - [ 5.0000000, 0.0000000, 5.0000000, ] - [ 5.0000000, 5.0000000, 0.0000000, ] lattice_lengths: [ 7.07107, 7.07107, 7.07107, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5000000E+02 convergence: {deltae: -9.173E-11, res2: 5.429E-10, residm: 3.060E-13, diffor: null, } etotal : -8.85510679E+00 entropy : 0.00000000E+00 fermie : 2.14332953E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -3.14916294E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -3.14916294E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -3.14916294E-04, ] pressure_GPa: 9.2652E+00 xred : - [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si] cartesian_forces: # hartree/bohr - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] - [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ] force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.86144945 2 2.00000 1.86144945 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 20.519E-14; max= 30.604E-14 reduced coordinates (array xred) for 2 atoms -0.125000000000 -0.125000000000 -0.125000000000 0.125000000000 0.125000000000 0.125000000000 rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 0.000000000000 0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.66147151073750 -0.66147151073750 -0.66147151073750 2 0.66147151073750 0.66147151073750 0.66147151073750 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 -0.00000000000000 frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.000000000000 10.000000000000 10.000000000000 bohr = 5.291772085900 5.291772085900 5.291772085900 angstroms prteigrs : about to open file t83o_DS31_EIG Fermi (or HOMO) energy (hartree) = 0.21433 Average Vxc (hartree)= -0.36307 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18486 0.09336 0.21433 0.21433 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.83230 Average Vxc (eV)= -9.87969 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.03037 2.54049 5.83230 5.83230 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 31, } comment : Components of total free energy in Hartree kinetic : 3.10914391867949E+00 hartree : 5.16813014529356E-01 xc : -3.58213650353212E+00 Ewald energy : -8.61887687062694E+00 psp_core : 9.17676685691355E-02 local_psp : -2.33111636169498E+00 non_local_psp : 1.95929834792630E+00 total_energy : -8.85510678614976E+00 total_energy_eV : -2.40959709879212E+02 band_energy : 3.95996308486733E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.14916294E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -3.14916294E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -3.14916294E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 9.2652E+00 GPa] - sigma(1 1)= -9.26515570E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -9.26515570E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -9.26515570E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 32 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 32, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 184, } cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 31. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.0500000 5.0500000 G(1)= -0.0990099 0.0990099 0.0990099 R(2)= 5.0500000 0.0000000 5.0500000 G(2)= 0.0990099 -0.0990099 0.0990099 R(3)= 5.0500000 5.0500000 0.0000000 G(3)= 0.0990099 0.0990099 -0.0990099 Unit cell volume ucvol= 2.5757525E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 6.000 => boxcut(ratio)= 2.03176 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t83o_DS31_WFK _setup2: Arith. and geom. avg. npw (full set) are 182.250 182.224 ================================================================================ --- !BeginCycle iteration_state: {dtset: 32, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.8568231939311 -8.857E+00 2.027E-08 6.060E-02 ETOT 2 -8.8569043981346 -8.120E-05 3.558E-10 1.038E-03 ETOT 3 -8.8569054632349 -1.065E-06 6.303E-09 1.791E-05 ETOT 4 -8.8569054758151 -1.258E-08 8.227E-11 1.621E-08 ETOT 5 -8.8569054758285 -1.336E-11 6.588E-14 8.031E-11 At SCF step 5, etot is converged : for the second time, diff in etot= 1.336E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.68380812E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.68380812E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.68380812E-04 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 32, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.0500000, 5.0500000, ] - [ 5.0500000, 0.0000000, 5.0500000, ] - [ 5.0500000, 5.0500000, 0.0000000, ] lattice_lengths: [ 7.14178, 7.14178, 7.14178, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.5757525E+02 convergence: {deltae: -1.336E-11, res2: 8.031E-11, residm: 6.588E-14, diffor: null, } etotal : -8.85690548E+00 entropy : 0.00000000E+00 fermie : 2.03236180E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -1.68380812E-04, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -1.68380812E-04, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -1.68380812E-04, ] pressure_GPa: 4.9539E+00 xred : - [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si] cartesian_forces: # hartree/bohr - [ -4.16560214E-31, -4.16560214E-30, 2.49936128E-30, ] - [ 4.16560214E-31, 4.16560214E-30, -2.49936128E-30, ] force_length_stats: {min: 4.87571230E-30, max: 4.87571230E-30, mean: 4.87571230E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.88754139 2 2.00000 1.88754139 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 43.710E-15; max= 65.880E-15 reduced coordinates (array xred) for 2 atoms -0.125000000000 -0.125000000000 -0.125000000000 0.125000000000 0.125000000000 0.125000000000 rms dE/dt= 1.7684E-29; max dE/dt= 2.1036E-29; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.66808622584487 -0.66808622584487 -0.66808622584487 2 0.66808622584487 0.66808622584487 0.66808622584487 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 2.8149938E-30 4.1656021E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 -0.00000000000000 0.00000000000000 2 0.00000000000000 0.00000000000000 -0.00000000000000 frms,max,avg= 1.4475279E-28 2.1420386E-28 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.100000000000 10.100000000000 10.100000000000 bohr = 5.344689806759 5.344689806759 5.344689806759 angstroms prteigrs : about to open file t83o_DS32_EIG Fermi (or HOMO) energy (hartree) = 0.20324 Average Vxc (hartree)= -0.35890 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.18949 0.08395 0.20324 0.20324 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.53034 Average Vxc (eV)= -9.76623 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.15628 2.28453 5.53034 5.53034 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 32, } comment : Components of total free energy in Hartree kinetic : 3.06910108128593E+00 hartree : 5.29483335542385E-01 xc : -3.56340445452496E+00 Ewald energy : -8.53354145606624E+00 psp_core : 8.90687950114922E-02 local_psp : -2.39202739727632E+00 non_local_psp : 1.94441462019925E+00 total_energy : -8.85690547582847E+00 total_energy_eV : -2.41008654714504E+02 band_energy : 3.28175204040003E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.68380812E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.68380812E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -1.68380812E-04 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 4.9539E+00 GPa] - sigma(1 1)= -4.95393368E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -4.95393368E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -4.95393368E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 33 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 33, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 186, } cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 32. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1000000 5.1000000 G(1)= -0.0980392 0.0980392 0.0980392 R(2)= 5.1000000 0.0000000 5.1000000 G(2)= 0.0980392 -0.0980392 0.0980392 R(3)= 5.1000000 5.1000000 0.0000000 G(3)= 0.0980392 0.0980392 -0.0980392 Unit cell volume ucvol= 2.6530200E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16 ecut(hartree)= 6.000 => boxcut(ratio)= 2.01184 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t83o_DS32_WFK _setup2: Arith. and geom. avg. npw (full set) are 184.500 184.482 ================================================================================ --- !BeginCycle iteration_state: {dtset: 33, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.8576474696517 -8.858E+00 1.762E-08 5.925E-02 ETOT 2 -8.8577279349696 -8.047E-05 3.337E-10 1.095E-03 ETOT 3 -8.8577290834655 -1.148E-06 6.586E-09 1.931E-05 ETOT 4 -8.8577290972172 -1.375E-08 8.787E-11 1.927E-08 ETOT 5 -8.8577290972331 -1.589E-11 7.680E-14 9.805E-11 At SCF step 5, etot is converged : for the second time, diff in etot= 1.589E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.80496540E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.80496540E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.80496540E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 33, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1000000, 5.1000000, ] - [ 5.1000000, 0.0000000, 5.1000000, ] - [ 5.1000000, 5.1000000, 0.0000000, ] lattice_lengths: [ 7.21249, 7.21249, 7.21249, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.6530200E+02 convergence: {deltae: -1.589E-11, res2: 9.805E-11, residm: 7.680E-14, diffor: null, } etotal : -8.85772910E+00 entropy : 0.00000000E+00 fermie : 1.92576569E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ -4.80496540E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, -4.80496540E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, -4.80496540E-05, ] pressure_GPa: 1.4137E+00 xred : - [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si] cartesian_forces: # hartree/bohr - [ -4.12476290E-31, 1.23742887E-30, -1.23742887E-30, ] - [ 4.12476290E-31, -1.23742887E-30, 1.23742887E-30, ] force_length_stats: {min: 1.79794247E-30, max: 1.79794247E-30, mean: 1.79794247E-30, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.84153130 2 2.00000 1.84153130 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 55.589E-15; max= 76.798E-15 reduced coordinates (array xred) for 2 atoms -0.125000000000 -0.125000000000 -0.125000000000 0.125000000000 0.125000000000 0.125000000000 rms dE/dt= 1.0306E-29; max dE/dt= 1.6829E-29; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 -0.000000000000 2 0.000000000000 0.000000000000 -0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.67470094095225 -0.67470094095225 -0.67470094095225 2 0.67470094095225 0.67470094095225 0.67470094095225 cartesian forces (hartree/bohr) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 1.0380426E-30 1.2374289E-30 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 -0.00000000000000 0.00000000000000 -0.00000000000000 2 0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.3378290E-29 6.3631146E-29 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.200000000000 10.200000000000 10.200000000000 bohr = 5.397607527618 5.397607527618 5.397607527618 angstroms prteigrs : about to open file t83o_DS33_EIG Fermi (or HOMO) energy (hartree) = 0.19258 Average Vxc (hartree)= -0.35480 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.19395 0.07476 0.19258 0.19258 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 5.24027 Average Vxc (eV)= -9.65468 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.27768 2.03430 5.24027 5.24027 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 33, } comment : Components of total free energy in Hartree kinetic : 3.03044099063292E+00 hartree : 5.42196755295084E-01 xc : -3.54524392231006E+00 Ewald energy : -8.44987928492837E+00 psp_core : 8.64747236820072E-02 local_psp : -2.45328025993475E+00 non_local_psp : 1.93156190033009E+00 total_energy : -8.85772909723307E+00 total_energy_eV : -2.41031066592700E+02 band_energy : 2.62885875680404E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.80496540E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -4.80496540E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= -4.80496540E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= 1.4137E+00 GPa] - sigma(1 1)= -1.41366939E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= -1.41366939E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= -1.41366939E+00 sigma(2 1)= 0.00000000E+00 ================================================================================ == DATASET 34 ================================================================== - mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated) --- !DatasetInfo iteration_state: {dtset: 34, } dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 193, } cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, } electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, } meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, } ... mkfilename : getwfk/=0, take file _WFK from output of DATASET 33. Exchange-correlation functional for the present dataset will be: LDA: new Teter (4/93) with spin-polarized option - ixc=1 Citation for XC functional: S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996) Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 5.1500000 5.1500000 G(1)= -0.0970874 0.0970874 0.0970874 R(2)= 5.1500000 0.0000000 5.1500000 G(2)= 0.0970874 -0.0970874 0.0970874 R(3)= 5.1500000 5.1500000 0.0000000 G(3)= 0.0970874 0.0970874 -0.0970874 Unit cell volume ucvol= 2.7318175E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18 ecut(hartree)= 6.000 => boxcut(ratio)= 2.24826 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= 7.581985 Hartrees makes boxcut=2 -------------------------------------------------------------------------------- -inwffil : will read wavefunctions from disk file t83o_DS33_WFK _setup2: Arith. and geom. avg. npw (full set) are 192.250 192.250 ================================================================================ --- !BeginCycle iteration_state: {dtset: 34, } solver: {iscf: 7, nstep: 10, nline: 3, wfoptalg: 0, } tolerances: {toldfe: 1.00E-06, } ... iter Etot(hartree) deltaE(h) residm vres2 ETOT 1 -8.8576142132143 -8.858E+00 2.835E-08 8.252E-02 ETOT 2 -8.8576940257920 -7.981E-05 3.346E-10 1.637E-03 ETOT 3 -8.8576952560549 -1.230E-06 6.826E-09 2.963E-05 ETOT 4 -8.8576952710883 -1.503E-08 9.391E-11 3.338E-08 ETOT 5 -8.8576952711074 -1.908E-11 9.948E-14 1.737E-10 At SCF step 5, etot is converged : for the second time, diff in etot= 1.908E-11 < toldfe= 1.000E-06 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.41911482E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.41911482E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.41911482E-05 sigma(2 1)= 0.00000000E+00 --- !ResultsGS iteration_state: {dtset: 34, } comment : Summary of ground state results lattice_vectors: - [ 0.0000000, 5.1500000, 5.1500000, ] - [ 5.1500000, 0.0000000, 5.1500000, ] - [ 5.1500000, 5.1500000, 0.0000000, ] lattice_lengths: [ 7.28320, 7.28320, 7.28320, ] lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12) lattice_volume: 2.7318175E+02 convergence: {deltae: -1.908E-11, res2: 1.737E-10, residm: 9.948E-14, diffor: null, } etotal : -8.85769527E+00 entropy : 0.00000000E+00 fermie : 1.82303443E-01 cartesian_stress_tensor: # hartree/bohr^3 - [ 5.41911482E-05, 0.00000000E+00, 0.00000000E+00, ] - [ 0.00000000E+00, 5.41911482E-05, 0.00000000E+00, ] - [ 0.00000000E+00, 0.00000000E+00, 5.41911482E-05, ] pressure_GPa: -1.5944E+00 xred : - [ -1.2500E-01, -1.2500E-01, -1.2500E-01, Si] - [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si] cartesian_forces: # hartree/bohr - [ 5.10589583E-32, 5.10589583E-32, -1.53176875E-31, ] - [ -5.10589583E-32, -5.10589583E-32, 1.53176875E-31, ] force_length_stats: {min: 1.69343407E-31, max: 1.69343407E-31, mean: 1.69343407E-31, } ... Integrated electronic density in atomic spheres: ------------------------------------------------ Atom Sphere_radius Integrated_density 1 2.00000 1.83823199 2 2.00000 1.83823199 ================================================================================ ----iterations are completed or convergence reached---- Mean square residual over all n,k,spin= 72.708E-15; max= 99.483E-15 reduced coordinates (array xred) for 2 atoms -0.125000000000 -0.125000000000 -0.125000000000 0.125000000000 0.125000000000 0.125000000000 rms dE/dt= 7.4375E-31; max dE/dt= 1.0518E-30; dE/dt below (all hartree) 1 0.000000000000 0.000000000000 0.000000000000 2 -0.000000000000 -0.000000000000 0.000000000000 cartesian coordinates (angstrom) at end: 1 -0.68131565605962 -0.68131565605962 -0.68131565605962 2 0.68131565605962 0.68131565605962 0.68131565605962 cartesian forces (hartree/bohr) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 9.7770461E-32 1.5317687E-31 0.000E+00 0.000E+00 0.000E+00 h/b cartesian forces (eV/Angstrom) at end: 1 0.00000000000000 0.00000000000000 -0.00000000000000 2 -0.00000000000000 -0.00000000000000 0.00000000000000 frms,max,avg= 5.0275588E-30 7.8766709E-30 0.000E+00 0.000E+00 0.000E+00 e/A length scales= 10.300000000000 10.300000000000 10.300000000000 bohr = 5.450525248477 5.450525248477 5.450525248477 angstroms prteigrs : about to open file t83o_DS34_EIG Fermi (or HOMO) energy (hartree) = 0.18230 Average Vxc (hartree)= -0.35077 Eigenvalues (hartree) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -0.19825 0.06574 0.18230 0.18230 prteigrs : prtvol=0 or 1, do not print more k-points. Fermi (or HOMO) energy (eV) = 4.96073 Average Vxc (eV)= -9.54499 Eigenvalues ( eV ) for nkpt= 2 k points: kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord) -5.39474 1.78878 4.96073 4.96073 prteigrs : prtvol=0 or 1, do not print more k-points. --- !EnergyTerms iteration_state : {dtset: 34, } comment : Components of total free energy in Hartree kinetic : 2.99317944853147E+00 hartree : 5.54961497366187E-01 xc : -3.52763573795671E+00 Ewald energy : -8.36784162196786E+00 psp_core : 8.39804164893294E-02 local_psp : -2.51471350509350E+00 non_local_psp : 1.92037423152368E+00 total_energy : -8.85769527110740E+00 total_energy_eV : -2.41030146137010E+02 band_energy : 1.99969746059067E-01 ... Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.41911482E-05 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 5.41911482E-05 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 5.41911482E-05 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -1.5944E+00 GPa] - sigma(1 1)= 1.59435836E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 1.59435836E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 1.59435836E+00 sigma(2 1)= 0.00000000E+00 == END DATASET(S) ============================================================== ================================================================================ -outvars: echo values of variables after computation -------- acell11 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr acell12 1.0100000000E+01 1.0100000000E+01 1.0100000000E+01 Bohr acell13 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 Bohr acell14 1.0300000000E+01 1.0300000000E+01 1.0300000000E+01 Bohr acell21 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr acell22 1.0100000000E+01 1.0100000000E+01 1.0100000000E+01 Bohr acell23 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 Bohr acell24 1.0300000000E+01 1.0300000000E+01 1.0300000000E+01 Bohr acell31 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr acell32 1.0100000000E+01 1.0100000000E+01 1.0100000000E+01 Bohr acell33 1.0200000000E+01 1.0200000000E+01 1.0200000000E+01 Bohr acell34 1.0300000000E+01 1.0300000000E+01 1.0300000000E+01 Bohr amu 2.80855000E+01 chksymtnons 3 diemac 1.20000000E+01 ecut11 4.00000000E+00 Hartree ecut12 4.00000000E+00 Hartree ecut13 4.00000000E+00 Hartree ecut14 4.00000000E+00 Hartree ecut21 5.00000000E+00 Hartree ecut22 5.00000000E+00 Hartree ecut23 5.00000000E+00 Hartree ecut24 5.00000000E+00 Hartree ecut31 6.00000000E+00 Hartree ecut32 6.00000000E+00 Hartree ecut33 6.00000000E+00 Hartree ecut34 6.00000000E+00 Hartree ecutsm 5.00000000E-01 Hartree enunit 2 etotal11 -8.8218867939E+00 etotal12 -8.8238500335E+00 etotal13 -8.8247270421E+00 etotal14 -8.8246743238E+00 etotal21 -8.8429341171E+00 etotal22 -8.8447749068E+00 etotal23 -8.8456825987E+00 etotal24 -8.8458762187E+00 etotal31 -8.8551067861E+00 etotal32 -8.8569054758E+00 etotal33 -8.8577290972E+00 etotal34 -8.8576952711E+00 fcart11 3.1554436209E-31 3.1554436209E-31 3.1554436209E-31 -3.1554436209E-31 -3.1554436209E-31 -3.1554436209E-31 fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 fcart13 -1.2374288709E-30 8.2495258062E-31 -8.2495258062E-31 1.2374288709E-30 -8.2495258062E-31 8.2495258062E-31 fcart14 -8.1694333227E-31 -8.1694333227E-31 8.1694333227E-31 8.1694333227E-31 8.1694333227E-31 -8.1694333227E-31 fcart21 -2.1036290806E-31 1.0518145403E-30 -1.0518145403E-30 2.1036290806E-31 -1.0518145403E-30 1.0518145403E-30 fcart22 6.2484032097E-31 2.0828010699E-31 -2.2910811769E-30 -6.2484032097E-31 -2.0828010699E-31 2.2910811769E-30 fcart23 -1.0311907258E-30 2.2686195967E-30 -2.6810958870E-30 1.0311907258E-30 -2.2686195967E-30 2.6810958870E-30 fcart24 8.1694333227E-31 1.6338866645E-30 -2.4508299968E-30 -8.1694333227E-31 -1.6338866645E-30 2.4508299968E-30 fcart31 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00 fcart32 -4.1656021398E-31 -4.1656021398E-30 2.4993612839E-30 4.1656021398E-31 4.1656021398E-30 -2.4993612839E-30 fcart33 -4.1247629031E-31 1.2374288709E-30 -1.2374288709E-30 4.1247629031E-31 -1.2374288709E-30 1.2374288709E-30 fcart34 5.1058958267E-32 5.1058958267E-32 -1.5317687480E-31 -5.1058958267E-32 -5.1058958267E-32 1.5317687480E-31 - fftalg 312 getwfk -1 intxc 1 jdtset 11 12 13 14 21 22 23 24 31 32 33 34 kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 2.00000000E+00 2.00000000E+00 kptnrm 4.00000000E+00 kptopt 0 P mkmem 2 natom 2 nband 4 ndtset 12 ngfft11 16 16 16 ngfft12 16 16 16 ngfft13 16 16 16 ngfft14 16 16 16 ngfft21 16 16 16 ngfft22 16 16 16 ngfft23 16 16 16 ngfft24 16 16 16 ngfft31 16 16 16 ngfft32 16 16 16 ngfft33 16 16 16 ngfft34 18 18 18 nkpt 2 nline 3 nstep 10 nsym 24 ntypat 1 occ 2.000000 2.000000 2.000000 2.000000 occopt 0 rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 0.0000000000E+00 spgroup 216 strten11 -3.3319041496E-04 -3.3319041496E-04 -3.3319041496E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten12 -1.8078723700E-04 -1.8078723700E-04 -1.8078723700E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten13 -4.6043133069E-05 -4.6043133069E-05 -4.6043133069E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten14 4.7848692857E-05 4.7848692857E-05 4.7848692857E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten21 -3.1644652672E-04 -3.1644652672E-04 -3.1644652672E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten22 -1.7798235566E-04 -1.7798235566E-04 -1.7798235566E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten23 -6.6556984736E-05 -6.6556984736E-05 -6.6556984736E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten24 1.5161001228E-05 1.5161001228E-05 1.5161001228E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten31 -3.1491629428E-04 -3.1491629428E-04 -3.1491629428E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten32 -1.6838081153E-04 -1.6838081153E-04 -1.6838081153E-04 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten33 -4.8049653953E-05 -4.8049653953E-05 -4.8049653953E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 strten34 5.4191148244E-05 5.4191148244E-05 5.4191148244E-05 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0 1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1 -1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1 0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0 0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1 1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0 0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1 tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 -0.5000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 -0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 -0.5000000 0.0000000 -0.5000000 0.0000000 0.0000000 toldfe 1.00000000E-06 Hartree typat 1 1 wtk 0.25000 0.75000 xangst11 -6.6147151074E-01 -6.6147151074E-01 -6.6147151074E-01 6.6147151074E-01 6.6147151074E-01 6.6147151074E-01 xangst12 -6.6808622584E-01 -6.6808622584E-01 -6.6808622584E-01 6.6808622584E-01 6.6808622584E-01 6.6808622584E-01 xangst13 -6.7470094095E-01 -6.7470094095E-01 -6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 xangst14 -6.8131565606E-01 -6.8131565606E-01 -6.8131565606E-01 6.8131565606E-01 6.8131565606E-01 6.8131565606E-01 xangst21 -6.6147151074E-01 -6.6147151074E-01 -6.6147151074E-01 6.6147151074E-01 6.6147151074E-01 6.6147151074E-01 xangst22 -6.6808622584E-01 -6.6808622584E-01 -6.6808622584E-01 6.6808622584E-01 6.6808622584E-01 6.6808622584E-01 xangst23 -6.7470094095E-01 -6.7470094095E-01 -6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 xangst24 -6.8131565606E-01 -6.8131565606E-01 -6.8131565606E-01 6.8131565606E-01 6.8131565606E-01 6.8131565606E-01 xangst31 -6.6147151074E-01 -6.6147151074E-01 -6.6147151074E-01 6.6147151074E-01 6.6147151074E-01 6.6147151074E-01 xangst32 -6.6808622584E-01 -6.6808622584E-01 -6.6808622584E-01 6.6808622584E-01 6.6808622584E-01 6.6808622584E-01 xangst33 -6.7470094095E-01 -6.7470094095E-01 -6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 6.7470094095E-01 xangst34 -6.8131565606E-01 -6.8131565606E-01 -6.8131565606E-01 6.8131565606E-01 6.8131565606E-01 6.8131565606E-01 xcart11 -1.2500000000E+00 -1.2500000000E+00 -1.2500000000E+00 1.2500000000E+00 1.2500000000E+00 1.2500000000E+00 xcart12 -1.2625000000E+00 -1.2625000000E+00 -1.2625000000E+00 1.2625000000E+00 1.2625000000E+00 1.2625000000E+00 xcart13 -1.2750000000E+00 -1.2750000000E+00 -1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 xcart14 -1.2875000000E+00 -1.2875000000E+00 -1.2875000000E+00 1.2875000000E+00 1.2875000000E+00 1.2875000000E+00 xcart21 -1.2500000000E+00 -1.2500000000E+00 -1.2500000000E+00 1.2500000000E+00 1.2500000000E+00 1.2500000000E+00 xcart22 -1.2625000000E+00 -1.2625000000E+00 -1.2625000000E+00 1.2625000000E+00 1.2625000000E+00 1.2625000000E+00 xcart23 -1.2750000000E+00 -1.2750000000E+00 -1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 xcart24 -1.2875000000E+00 -1.2875000000E+00 -1.2875000000E+00 1.2875000000E+00 1.2875000000E+00 1.2875000000E+00 xcart31 -1.2500000000E+00 -1.2500000000E+00 -1.2500000000E+00 1.2500000000E+00 1.2500000000E+00 1.2500000000E+00 xcart32 -1.2625000000E+00 -1.2625000000E+00 -1.2625000000E+00 1.2625000000E+00 1.2625000000E+00 1.2625000000E+00 xcart33 -1.2750000000E+00 -1.2750000000E+00 -1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 1.2750000000E+00 xcart34 -1.2875000000E+00 -1.2875000000E+00 -1.2875000000E+00 1.2875000000E+00 1.2875000000E+00 1.2875000000E+00 xred -1.2500000000E-01 -1.2500000000E-01 -1.2500000000E-01 1.2500000000E-01 1.2500000000E-01 1.2500000000E-01 znucl 14.00000 ================================================================================ The spacegroup number, the magnetic point group, and/or the number of symmetries have changed between the initial recognition based on the input file and a postprocessing based on the final acell, rprim, and xred. More details in the log file. - Timing analysis has been suppressed with timopt=0 ================================================================================ Suggested references for the acknowledgment of ABINIT usage. The users of ABINIT have little formal obligations with respect to the ABINIT group (those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt). However, it is common practice in the scientific literature, to acknowledge the efforts of people that have made the research possible. In this spirit, please find below suggested citations of work written by ABINIT developers, corresponding to implementations inside of ABINIT that you have used in the present run. Note also that it will be of great value to readers of publications presenting these results, to read papers enabling them to understand the theoretical formalism and details of the ABINIT implementation. For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments. - - [1] The Abinit project: Impact, environment and recent developments. - Computer Phys. Comm. 248, 107042 (2020). - X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval, - G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier, - J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet, - W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins, - H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon, - S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig - Comment: the fifth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020 - - [2] ABINIT: Overview, and focus on selected capabilities - J. Chem. Phys. 152, 124102 (2020). - A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet, - J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval, - G.Brunin, D.Caliste, M.Cote, - J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras, - D.R.Hamann, G.Hautier, F.Jollet, G. Jomard, - A.Martin, - H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes, - S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent, - M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze. - Comment: a global overview of ABINIT, with focus on selected capabilities . - Note that a version of this paper, that is not formatted for J. Chem. Phys - is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020 - - [3] Recent developments in the ABINIT software package. - Computer Phys. Comm. 205, 106 (2016). - X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt, - C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval - D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro, - B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi, - Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux, - A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins, - M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese, - A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent, - M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor, - B.Xu, A.Zhou, J.W.Zwanziger. - Comment: the fourth generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016 - - And optionally: - - [4] ABINIT: First-principles approach of materials and nanosystem properties. - Computer Phys. Comm. 180, 2582-2615 (2009). - X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, - D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi - S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, - M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, - M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger - Comment: the third generic paper describing the ABINIT project. - Note that a version of this paper, that is not formatted for Computer Phys. Comm. - is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf . - The licence allows the authors to put it on the Web. - DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009 - - Proc. 0 individual time (sec): cpu= 2.9 wall= 3.2 ================================================================================ Calculation completed. .Delivered 140 WARNINGs and 44 COMMENTs to log file. +Overall time at end (sec) : cpu= 2.9 wall= 3.2