vasputils 0.0.11 → 0.0.12
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- data/CHANGES +49 -28
- data/Gemfile +10 -9
- data/VERSION +1 -1
- data/{test/vaspgeometryoptimizer/ended-Iter1/try00/CONTCAR → bin/changeincar} +0 -0
- data/bin/checkvasp +106 -75
- data/bin/genincar +4 -4
- data/bin/genkpoints +13 -13
- data/bin/genpotcar +2 -2
- data/bin/latticeconstants +10 -12
- data/bin/qsubvasp +63 -80
- data/bin/resetvaspdir +51 -0
- data/bin/resetvaspgeomopt +73 -0
- data/bin/runvasp +42 -49
- data/bin/runvaspdir +19 -0
- data/bin/runvaspgeomopt +19 -0
- data/bin/showvaspdir +171 -0
- data/bin/showvaspgeomopt +83 -0
- data/bin/symposcar +89 -113
- data/bin/varycondition +28 -0
- data/example/dot.vasputils +26 -232
- data/lib/vasputils/conditionvarier.rb +157 -0
- data/lib/vasputils/incar.rb +40 -43
- data/lib/vasputils/kpoints.rb +31 -33
- data/lib/vasputils/outcar.rb +53 -53
- data/lib/vasputils/poscar.rb +148 -150
- data/lib/vasputils/potcar/concatenater.rb +22 -22
- data/lib/vasputils/potcar.rb +12 -12
- data/lib/vasputils/setting.rb +22 -22
- data/lib/vasputils/vaspdir.rb +199 -86
- data/lib/vasputils/vaspgeometryoptimizer.rb +233 -100
- data/lib/vasputils.rb +7 -65
- data/test/conditionanalyzer/00/POSCAR +8 -0
- data/test/conditionanalyzer/00/encut400_k444/CONTCAR +8 -0
- data/test/conditionanalyzer/00/encut400_k444/INCAR +28 -0
- data/test/conditionanalyzer/00/encut400_k444/KPOINTS +6 -0
- data/test/conditionanalyzer/00/encut400_k444/OUTCAR +1436 -0
- data/test/conditionanalyzer/00/encut400_k444/POSCAR +8 -0
- data/test/conditionanalyzer/00/encut400_k444/POTCAR +16 -0
- data/test/conditionanalyzer/00/encut400_k555/CONTCAR +8 -0
- data/test/conditionanalyzer/00/encut400_k555/INCAR +28 -0
- data/test/conditionanalyzer/00/encut400_k555/KPOINTS +6 -0
- data/test/conditionanalyzer/00/encut400_k555/OUTCAR +1436 -0
- data/test/conditionanalyzer/00/encut400_k555/POSCAR +8 -0
- data/test/conditionanalyzer/00/encut400_k555/POTCAR +16 -0
- data/test/conditionanalyzer/00/encut500_k444/CONTCAR +8 -0
- data/test/conditionanalyzer/00/encut500_k444/INCAR +28 -0
- data/test/conditionanalyzer/00/encut500_k444/KPOINTS +6 -0
- data/test/conditionanalyzer/00/encut500_k444/OUTCAR +1436 -0
- data/test/conditionanalyzer/00/encut500_k444/POSCAR +8 -0
- data/test/conditionanalyzer/00/encut500_k444/POTCAR +16 -0
- data/test/conditionanalyzer/00/encut500_k555/CONTCAR +8 -0
- data/test/conditionanalyzer/00/encut500_k555/INCAR +28 -0
- data/test/conditionanalyzer/00/encut500_k555/KPOINTS +6 -0
- data/test/conditionanalyzer/00/encut500_k555/OUTCAR +1436 -0
- data/test/conditionanalyzer/00/encut500_k555/POSCAR +8 -0
- data/test/conditionanalyzer/00/encut500_k555/POTCAR +16 -0
- data/test/{vaspkpointsfinder/01-01-01/try00 → conditionanalyzer/01/00-original}/INCAR +3 -3
- data/test/conditionanalyzer/01/00-original/KPOINTS +6 -0
- data/test/conditionanalyzer/01/00-original/POSCAR +10 -0
- data/test/conditionanalyzer/01/01-ENCUT/1000/try02/CONTCAR +13 -0
- data/test/conditionanalyzer/01/01-ENCUT/1000/try02/INCAR +17 -0
- data/test/conditionanalyzer/01/01-ENCUT/1000/try02/KPOINTS +6 -0
- data/test/conditionanalyzer/01/01-ENCUT/1000/try02/OUTCAR +1692 -0
- data/test/conditionanalyzer/01/01-ENCUT/1000/try02/POSCAR +13 -0
- data/test/conditionanalyzer/01/01-ENCUT/1200/try02/CONTCAR +13 -0
- data/test/conditionanalyzer/01/01-ENCUT/1200/try02/INCAR +17 -0
- data/test/conditionanalyzer/01/01-ENCUT/1200/try02/KPOINTS +6 -0
- data/test/conditionanalyzer/01/01-ENCUT/1200/try02/OUTCAR +1692 -0
- data/test/conditionanalyzer/01/01-ENCUT/1200/try02/POSCAR +13 -0
- data/test/conditionanalyzer/01/01-ENCUT/1500/try02/CONTCAR +13 -0
- data/test/conditionanalyzer/01/01-ENCUT/1500/try02/INCAR +17 -0
- data/test/conditionanalyzer/01/01-ENCUT/1500/try02/KPOINTS +6 -0
- data/test/conditionanalyzer/01/01-ENCUT/1500/try02/OUTCAR +1742 -0
- data/test/conditionanalyzer/01/01-ENCUT/1500/try02/POSCAR +13 -0
- data/test/conditionanalyzer/01/01-ENCUT/500/try05/CONTCAR +13 -0
- data/test/conditionanalyzer/01/01-ENCUT/500/try05/INCAR +17 -0
- data/test/conditionanalyzer/01/01-ENCUT/500/try05/KPOINTS +6 -0
- data/test/conditionanalyzer/01/01-ENCUT/500/try05/OUTCAR +1644 -0
- data/test/conditionanalyzer/01/01-ENCUT/500/try05/POSCAR +13 -0
- data/test/conditionanalyzer/01/01-ENCUT/600/try01/CONTCAR +13 -0
- data/test/conditionanalyzer/01/01-ENCUT/600/try01/INCAR +17 -0
- data/test/conditionanalyzer/01/01-ENCUT/600/try01/KPOINTS +6 -0
- data/test/conditionanalyzer/01/01-ENCUT/600/try01/OUTCAR +1644 -0
- data/test/conditionanalyzer/01/01-ENCUT/600/try01/POSCAR +13 -0
- data/test/conditionanalyzer/01/01-ENCUT/700/try01/CONTCAR +13 -0
- data/test/conditionanalyzer/01/01-ENCUT/700/try01/INCAR +17 -0
- data/test/conditionanalyzer/01/01-ENCUT/700/try01/KPOINTS +6 -0
- data/test/conditionanalyzer/01/01-ENCUT/700/try01/OUTCAR +1644 -0
- data/test/conditionanalyzer/01/01-ENCUT/700/try01/POSCAR +13 -0
- data/test/conditionanalyzer/01/01-ENCUT/800/try01/CONTCAR +13 -0
- data/test/conditionanalyzer/01/01-ENCUT/800/try01/INCAR +17 -0
- data/test/conditionanalyzer/01/01-ENCUT/800/try01/KPOINTS +6 -0
- data/test/conditionanalyzer/01/01-ENCUT/800/try01/OUTCAR +3610 -0
- data/test/conditionanalyzer/01/01-ENCUT/800/try01/POSCAR +10 -0
- data/test/conditionanalyzer/01/01-ENCUT/900/try01/CONTCAR +13 -0
- data/test/conditionanalyzer/01/01-ENCUT/900/try01/INCAR +17 -0
- data/test/conditionanalyzer/01/01-ENCUT/900/try01/KPOINTS +6 -0
- data/test/conditionanalyzer/01/01-ENCUT/900/try01/OUTCAR +1692 -0
- data/test/conditionanalyzer/01/01-ENCUT/900/try01/POSCAR +13 -0
- data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/CONTCAR +13 -0
- data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/INCAR +17 -0
- data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/KPOINTS +6 -0
- data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/OUTCAR +12318 -0
- data/test/conditionanalyzer/01/02-KPOINTS/16x16x16/try07/POSCAR +13 -0
- data/test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/CONTCAR +13 -0
- data/test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/INCAR +17 -0
- data/test/{vaspkpointsfinder/01-01-01/try00 → conditionanalyzer/01/02-KPOINTS/1x1x1/try07}/KPOINTS +1 -1
- data/test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/OUTCAR +1337 -0
- data/test/conditionanalyzer/01/02-KPOINTS/1x1x1/try07/POSCAR +13 -0
- data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/CONTCAR +13 -0
- data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/INCAR +17 -0
- data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/KPOINTS +6 -0
- data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/OUTCAR +9885 -0
- data/test/conditionanalyzer/01/02-KPOINTS/2x2x2/try10/POSCAR +13 -0
- data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/CONTCAR +13 -0
- data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/INCAR +17 -0
- data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/KPOINTS +6 -0
- data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/OUTCAR +72342 -0
- data/test/conditionanalyzer/01/02-KPOINTS/32x32x32/try06/POSCAR +13 -0
- data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/CONTCAR +13 -0
- data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/INCAR +17 -0
- data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/KPOINTS +6 -0
- data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/OUTCAR +139254 -0
- data/test/conditionanalyzer/01/02-KPOINTS/32x32x64/try04/POSCAR +13 -0
- data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/CONTCAR +13 -0
- data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/INCAR +17 -0
- data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/KPOINTS +6 -0
- data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/OUTCAR +1644 -0
- data/test/conditionanalyzer/01/02-KPOINTS/4x4x4/try05/POSCAR +13 -0
- data/test/conditionanalyzer/01/02-KPOINTS/64x64x64/INCAR +17 -0
- data/test/conditionanalyzer/01/02-KPOINTS/64x64x64/KPOINTS +6 -0
- data/test/conditionanalyzer/01/02-KPOINTS/64x64x64/OUTCAR +507061 -0
- data/test/conditionanalyzer/01/02-KPOINTS/64x64x64/POSCAR +10 -0
- data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/CONTCAR +13 -0
- data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/INCAR +17 -0
- data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/KPOINTS +6 -0
- data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/OUTCAR +3298 -0
- data/test/conditionanalyzer/01/02-KPOINTS/8x8x8/try05/POSCAR +13 -0
- data/test/conditionanalyzer/mixed_conditions/orthorhombic/CONTCAR +17 -0
- data/test/conditionanalyzer/mixed_conditions/orthorhombic/INCAR +28 -0
- data/test/conditionanalyzer/mixed_conditions/orthorhombic/KPOINTS +6 -0
- data/test/conditionanalyzer/mixed_conditions/orthorhombic/OUTCAR +1436 -0
- data/test/conditionanalyzer/mixed_conditions/orthorhombic/POSCAR +12 -0
- data/test/conditionanalyzer/mixed_conditions/orthorhombic/POTCAR +16 -0
- data/test/conditionanalyzer/mixed_conditions/tetragonal/CONTCAR +17 -0
- data/test/conditionanalyzer/mixed_conditions/tetragonal/INCAR +28 -0
- data/test/conditionanalyzer/mixed_conditions/tetragonal/KPOINTS +6 -0
- data/test/conditionanalyzer/mixed_conditions/tetragonal/OUTCAR +1436 -0
- data/test/conditionanalyzer/mixed_conditions/tetragonal/POSCAR +12 -0
- data/test/conditionanalyzer/mixed_conditions/tetragonal/POTCAR +16 -0
- data/test/conditionanalyzer/picker/encut400_k444-cubic/INCAR +28 -0
- data/test/conditionanalyzer/picker/encut400_k444-cubic/KPOINTS +6 -0
- data/test/conditionanalyzer/picker/encut400_k444-cubic/OUTCAR +1436 -0
- data/test/conditionanalyzer/picker/encut400_k444-cubic/POSCAR +9 -0
- data/test/conditionanalyzer/picker/encut400_k444-cubic/POTCAR +16 -0
- data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/INCAR +28 -0
- data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/KPOINTS +6 -0
- data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/OUTCAR +1436 -0
- data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/POSCAR +9 -0
- data/test/conditionanalyzer/picker/encut400_k444-tetragonal-b/POTCAR +16 -0
- data/test/conditionanalyzer/picker/encut400_k444-unfinished/INCAR +28 -0
- data/test/conditionanalyzer/picker/encut400_k444-unfinished/KPOINTS +6 -0
- data/test/conditionanalyzer/picker/encut400_k444-unfinished/OUTCAR +1381 -0
- data/test/conditionanalyzer/picker/encut400_k444-unfinished/POSCAR +12 -0
- data/test/conditionanalyzer/picker/encut400_k444-unfinished/POTCAR +16 -0
- data/test/conditionanalyzer/picker/hexiagonal/CONTCAR +13 -0
- data/test/conditionanalyzer/picker/hexiagonal/INCAR +17 -0
- data/test/conditionanalyzer/picker/hexiagonal/KPOINTS +6 -0
- data/test/conditionanalyzer/picker/hexiagonal/OUTCAR +1644 -0
- data/test/conditionanalyzer/picker/hexiagonal/POSCAR +13 -0
- data/test/conditionvarier/standard/INCAR +28 -0
- data/test/conditionvarier/standard/KPOINTS +6 -0
- data/test/conditionvarier/standard/POSCAR +12 -0
- data/test/conditionvarier/standard/POTCAR +16 -0
- data/test/helper.rb +4 -4
- data/test/poscar/symmetry/cubic/POSCAR +8 -0
- data/test/poscar/symmetry/hexagonal/POSCAR +8 -0
- data/test/poscar/symmetry/monoclinic/POSCAR +8 -0
- data/test/poscar/symmetry/orthorhombic/POSCAR +8 -0
- data/test/poscar/symmetry/tetragonal/POSCAR +8 -0
- data/test/poscar/symmetry/tetragonal-b/POSCAR +8 -0
- data/test/poscar/symmetry/triclinic/POSCAR +10 -0
- data/test/poscar/symmetry/trigonal/POSCAR +9 -0
- data/test/test_conditionvarier.rb +201 -0
- data/test/test_incar.rb +144 -144
- data/test/test_kpoints.rb +91 -91
- data/test/test_outcar.rb +154 -154
- data/test/test_poscar.rb +263 -262
- data/test/test_potcar.rb +31 -31
- data/test/test_potcar_concatenater.rb +39 -39
- data/test/test_setting.rb +15 -14
- data/test/test_vaspdir.rb +193 -126
- data/test/test_vaspgeometryoptimizer.rb +177 -78
- data/test/test_vasputils.rb +48 -48
- data/test/vaspdir/reset_init/finished/orig/CONTCAR +17 -0
- data/test/vaspdir/reset_init/finished/orig/INCAR +27 -0
- data/test/vaspdir/reset_init/finished/orig/KPOINTS +6 -0
- data/test/vaspdir/reset_init/finished/orig/OUTCAR +1436 -0
- data/test/vaspdir/reset_init/finished/orig/POSCAR +12 -0
- data/test/vaspdir/reset_init/finished/orig/POTCAR +16 -0
- data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/CONTCAR +17 -0
- data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/INCAR +27 -0
- data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/KPOINTS +6 -0
- data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/OUTCAR +1436 -0
- data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir0/POTCAR +16 -0
- data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/CONTCAR +17 -0
- data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/INCAR +27 -0
- data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/KPOINTS +6 -0
- data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/OUTCAR +1436 -0
- data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/multiple_vaspdir/vaspdir1/POTCAR +16 -0
- data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/DOSCAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/EIGENVAL +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/INCAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/OSZICAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/OUTCAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/PCDAT +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/POSCAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/WAVECAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/XDATCAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt00/vasprun.xml +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/no-contcar/geomopt01/.gitignore +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/CHG +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/CHGCAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/CONTCAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/DOSCAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/EIGENVAL +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/INCAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/OSZICAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/OUTCAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/PCDAT +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/POSCAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/WAVECAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/XDATCAR +0 -0
- data/test/vaspgeometryoptimizer/prepare_next/normal/geomopt00/vasprun.xml +0 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/CONTCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/OUTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt00/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/CONTCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/OUTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt01/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/CONTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/geomopt02/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_init/orig/lock_vaspgeomopt/dummy +0 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/CONTCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/OUTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt00/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/CONTCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/OUTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt01/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/CONTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/OUTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/geomopt02/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/empty-contcar/orig/lock_vaspgeomopt/dummy +0 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/CONTCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/OUTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt00/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/CONTCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/OUTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt01/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt02/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt02/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt02/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/geomopt02/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/no-contcar/orig/lock_vaspgeomopt/dummy +0 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/CONTCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/OUTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt00/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/CONTCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/OUTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt01/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/CONTCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/geomopt02/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_next/poscar-contcar/orig/lock_vaspgeomopt/dummy +0 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/CONTCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/OUTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt00/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/CONTCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/OUTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt01/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/CONTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/INCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/POSCAR +12 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/geomopt02/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/reset_reincarnation/orig/lock_vaspgeomopt/dummy +0 -0
- data/test/vaspgeometryoptimizer/started/geomopt00/INCAR +0 -0
- data/test/vaspgeometryoptimizer/started/geomopt00/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/started/geomopt00/POSCAR +0 -0
- data/test/vaspgeometryoptimizer/started/geomopt00/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/till01/geomopt00/CONTCAR +0 -0
- data/test/vaspgeometryoptimizer/till01/geomopt00/INCAR +0 -0
- data/test/vaspgeometryoptimizer/till01/geomopt00/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/till01/geomopt00/OUTCAR +0 -0
- data/test/vaspgeometryoptimizer/till01/geomopt00/POSCAR +0 -0
- data/test/vaspgeometryoptimizer/till01/geomopt00/POTCAR +0 -0
- data/test/vaspgeometryoptimizer/till01/geomopt01/INCAR +0 -0
- data/test/vaspgeometryoptimizer/till01/geomopt01/KPOINTS +0 -0
- data/test/vaspgeometryoptimizer/till01/geomopt01/POSCAR +0 -0
- data/test/vaspgeometryoptimizer/till01/geomopt01/POTCAR +0 -0
- metadata +464 -106
- data/bin/genvaspdir +0 -17
- data/bin/rmvaspout +0 -40
- data/lib/vasputils/vaspkpointsfinder.rb +0 -72
- data/test/test_vaspkpointsfinder.rb +0 -25
- data/test/vaspkpointsfinder/01-01-01/try00/POSCAR +0 -8
- data/vasputils.gemspec +0 -567
- /data/test/{vaspgeometryoptimizer/ended-Iter1/try00 → conditionanalyzer/01/00-original}/POTCAR +0 -0
- /data/test/{vaspgeometryoptimizer/ended-Iter1/try01 → conditionanalyzer/01/01-ENCUT/1000/try02}/POTCAR +0 -0
- /data/test/{vaspgeometryoptimizer/ended-Iter2/try00 → conditionanalyzer/01/01-ENCUT/1200/try02}/POTCAR +0 -0
- /data/test/{vaspgeometryoptimizer/ended-Iter2/try01 → conditionanalyzer/01/01-ENCUT/1500/try02}/POTCAR +0 -0
- /data/test/{vaspgeometryoptimizer/not-yet/try00 → conditionanalyzer/01/01-ENCUT/500/try05}/POTCAR +0 -0
- /data/test/{vaspgeometryoptimizer/prepare_next/try00 → conditionanalyzer/01/01-ENCUT/600/try01}/POTCAR +0 -0
- /data/test/{vaspgeometryoptimizer/started/try00 → conditionanalyzer/01/01-ENCUT/700/try01}/POTCAR +0 -0
- /data/test/{vaspgeometryoptimizer/till01/try00 → conditionanalyzer/01/01-ENCUT/800/try01}/POTCAR +0 -0
- /data/test/{vaspgeometryoptimizer/till01 → conditionanalyzer/01/01-ENCUT/900}/try01/POTCAR +0 -0
- /data/test/{vaspkpointsfinder/01-01-01/try00 → conditionanalyzer/01/02-KPOINTS/16x16x16/try07}/POTCAR +0 -0
- /data/test/{vaspgeometryoptimizer/ended-Iter1/try00/INCAR → conditionanalyzer/01/02-KPOINTS/1x1x1/try07/POTCAR} +0 -0
- /data/test/{vaspgeometryoptimizer/ended-Iter1/try00/KPOINTS → conditionanalyzer/01/02-KPOINTS/2x2x2/try10/POTCAR} +0 -0
- /data/test/{vaspgeometryoptimizer/ended-Iter1/try00/OUTCAR → conditionanalyzer/01/02-KPOINTS/32x32x32/try06/POTCAR} +0 -0
- /data/test/{vaspgeometryoptimizer/ended-Iter1/try00/POSCAR → conditionanalyzer/01/02-KPOINTS/32x32x64/try04/POTCAR} +0 -0
- /data/test/{vaspgeometryoptimizer/ended-Iter1/try01/INCAR → conditionanalyzer/01/02-KPOINTS/4x4x4/try05/POTCAR} +0 -0
- /data/test/{vaspgeometryoptimizer/ended-Iter2/try00 → conditionanalyzer/01/02-KPOINTS/64x64x64}/CONTCAR +0 -0
- /data/test/{vaspgeometryoptimizer/ended-Iter1/try01/KPOINTS → conditionanalyzer/01/02-KPOINTS/64x64x64/POTCAR} +0 -0
- /data/test/{vaspgeometryoptimizer/ended-Iter1/try01/POSCAR → conditionanalyzer/01/02-KPOINTS/8x8x8/try05/POTCAR} +0 -0
- /data/test/{vaspgeometryoptimizer/ended-Iter2/try00/INCAR → conditionanalyzer/picker/hexiagonal/POTCAR} +0 -0
- /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter1/geomopt00}/CONTCAR +0 -0
- /data/test/vaspgeometryoptimizer/{ended-Iter2/try01 → ended-Iter1/geomopt00}/INCAR +0 -0
- /data/test/vaspgeometryoptimizer/{ended-Iter2/try00 → ended-Iter1/geomopt00}/KPOINTS +0 -0
- /data/test/vaspgeometryoptimizer/{ended-Iter2/try00 → ended-Iter1/geomopt00}/OUTCAR +0 -0
- /data/test/vaspgeometryoptimizer/{ended-Iter2/try00 → ended-Iter1/geomopt00}/POSCAR +0 -0
- /data/test/vaspgeometryoptimizer/{ended-Iter2/try01/KPOINTS → ended-Iter1/geomopt00/POTCAR} +0 -0
- /data/test/vaspgeometryoptimizer/{not-yet/try00 → ended-Iter1/geomopt01}/INCAR +0 -0
- /data/test/vaspgeometryoptimizer/{not-yet/try00 → ended-Iter1/geomopt01}/KPOINTS +0 -0
- /data/test/vaspgeometryoptimizer/ended-Iter1/{try01 → geomopt01}/OUTCAR +0 -0
- /data/test/vaspgeometryoptimizer/{ended-Iter2/try01 → ended-Iter1/geomopt01}/POSCAR +0 -0
- /data/test/vaspgeometryoptimizer/{not-yet/try00/POSCAR → ended-Iter1/geomopt01/POTCAR} +0 -0
- /data/test/vaspgeometryoptimizer/{till01/try00 → ended-Iter2/geomopt00}/CONTCAR +0 -0
- /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter2/geomopt00}/INCAR +0 -0
- /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter2/geomopt00}/KPOINTS +0 -0
- /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter2/geomopt00}/OUTCAR +0 -0
- /data/test/vaspgeometryoptimizer/{prepare_next/try00 → ended-Iter2/geomopt00}/POSCAR +0 -0
- /data/test/vaspgeometryoptimizer/{prepare_next/try00/CHG → ended-Iter2/geomopt00/POTCAR} +0 -0
- /data/test/vaspgeometryoptimizer/{started/try00 → ended-Iter2/geomopt01}/INCAR +0 -0
- /data/test/vaspgeometryoptimizer/{started/try00 → ended-Iter2/geomopt01}/KPOINTS +0 -0
- /data/test/vaspgeometryoptimizer/ended-Iter2/{try01 → geomopt01}/OUTCAR +0 -0
- /data/test/vaspgeometryoptimizer/{started/try00 → ended-Iter2/geomopt01}/POSCAR +0 -0
- /data/test/vaspgeometryoptimizer/{prepare_next/try00/CHGCAR → ended-Iter2/geomopt01/POTCAR} +0 -0
- /data/test/vaspgeometryoptimizer/{till01/try00 → not-geomopt/not-geomopt-subdir/calcA}/INCAR +0 -0
- /data/test/vaspgeometryoptimizer/{till01/try00 → not-geomopt/not-geomopt-subdir/calcA}/KPOINTS +0 -0
- /data/test/vaspgeometryoptimizer/{till01/try00 → not-geomopt/not-geomopt-subdir/calcA}/POSCAR +0 -0
- /data/test/vaspgeometryoptimizer/{prepare_next/try00/DOSCAR → not-geomopt/not-geomopt-subdir/calcA/POTCAR} +0 -0
- /data/test/vaspgeometryoptimizer/{till01/try01 → not-geomopt/not-geomopt-subdir/calcB}/INCAR +0 -0
- /data/test/vaspgeometryoptimizer/{till01/try01 → not-geomopt/not-geomopt-subdir/calcB}/KPOINTS +0 -0
- /data/test/vaspgeometryoptimizer/{till01/try01 → not-geomopt/not-geomopt-subdir/calcB}/POSCAR +0 -0
- /data/test/vaspgeometryoptimizer/{prepare_next/try00/EIGENVAL → not-geomopt/not-geomopt-subdir/calcB/POTCAR} +0 -0
- /data/test/vaspgeometryoptimizer/{prepare_next/try00/OSZICAR → not-yet/geomopt00/INCAR} +0 -0
- /data/test/vaspgeometryoptimizer/{prepare_next/try00/PCDAT → not-yet/geomopt00/KPOINTS} +0 -0
- /data/test/vaspgeometryoptimizer/{prepare_next/try00/WAVECAR → not-yet/geomopt00/POSCAR} +0 -0
- /data/test/vaspgeometryoptimizer/{prepare_next/try00/XDATCAR → not-yet/geomopt00/POTCAR} +0 -0
- /data/test/vaspgeometryoptimizer/prepare_next/{try00/vasprun.xml → no-contcar/geomopt00/CHG} +0 -0
- /data/test/vaspgeometryoptimizer/{till01/try00/OUTCAR → prepare_next/no-contcar/geomopt00/CHGCAR} +0 -0
|
@@ -0,0 +1,1742 @@
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1
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vasp.5.2.12 11Nov11 complex
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2
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executed on LinuxIFC date 2012.10.03 21:58:36
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4
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running on 1 nodes
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5
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distr: one band on 1 nodes, 1 groups
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6
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7
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8
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--------------------------------------------------------------------------------------------------------
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9
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10
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11
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INCAR:
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12
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POTCAR: PAW_PBE Mg_sv 12Apr2007
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POTCAR: PAW_PBE Mg_sv 12Apr2007
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14
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VRHFIN =Mg: p6s2
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15
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LEXCH = PE
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16
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EATOM = 1728.4457 eV, 127.0372 Ry
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17
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18
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TITEL = PAW_PBE Mg_sv 12Apr2007
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19
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LULTRA = F use ultrasoft PP ?
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20
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IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
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21
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RPACOR = 0.000 partial core radius
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22
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POMASS = 24.305; ZVAL = 10.000 mass and valenz
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23
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RCORE = 1.700 outmost cutoff radius
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24
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RWIGS = 1.800; RWIGS = 0.953 wigner-seitz radius (au A)
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25
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ENMAX = 495.223; ENMIN = 371.417 eV
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26
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RCLOC = 1.506 cutoff for local pot
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27
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LCOR = T correct aug charges
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28
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LPAW = T paw PP
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29
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EAUG = 980.156
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30
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RMAX = 1.743 core radius for proj-oper
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31
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RAUG = 1.300 factor for augmentation sphere
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32
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RDEP = 1.781 radius for radial grids
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RDEPT = 1.300 core radius for aug-charge
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Atomic configuration
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5 entries
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n l j E occ.
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1 0 0.50 -1259.6230 2.0000
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2 0 0.50 -79.8442 2.0000
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40
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3 0 0.50 -4.7055 2.0000
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41
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2 1 1.50 -46.6121 6.0000
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3 2 1.50 -1.3606 0.0000
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Description
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l E TYP RCUT TYP RCUT
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0 -79.8442259 23 1.200
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46
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0 -4.7054661 23 1.700
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47
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1 -46.6121068 23 1.500
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48
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1 6.8029130 23 1.500
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49
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2 -1.3605826 23 1.700
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local pseudopotential read in
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51
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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54
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non local Contribution for L= 0 read in
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55
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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58
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non local Contribution for L= 1 read in
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59
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real space projection operators read in
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60
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non local Contribution for L= 2 read in
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61
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real space projection operators read in
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62
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PAW grid and wavefunctions read in
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63
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64
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number of l-projection operators is LMAX = 5
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65
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number of lm-projection operators is LMMAX = 13
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66
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67
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68
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-----------------------------------------------------------------------------
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69
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| |
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| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
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| |
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72
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| You have a (more or less) 'small supercell' and for smaller cells |
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73
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| it is recommended to use the reciprocal-space projection scheme! |
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74
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| The real space optimization is not efficient for small cells and it |
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75
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| is also less accurate ... |
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76
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| Therefore set LREAL=.FALSE. in the INCAR file |
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| |
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78
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-----------------------------------------------------------------------------
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79
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80
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Optimization of the real space projectors (new method)
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81
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82
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maximal supplied QI-value = 22.11
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83
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optimisation between [QCUT,QGAM] = [ 19.68, 49.53] = [108.43,686.86] Ry
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84
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Optimized for a Real-space Cutoff 0.89 Angstroem
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85
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+
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86
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l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
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87
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0 13 19.678 8.730 0.28E-04 0.22E-04 0.29E-05
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88
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0 13 19.678 8.910 0.37E-04 0.31E-04 0.42E-05
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89
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1 13 19.678 2.513 0.40E-05 0.19E-05 0.22E-06
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90
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+
1 13 19.678 3.341 0.17E-04 0.64E-05 0.14E-05
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91
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2 12 19.678 3.683 0.18E-03 0.36E-03 0.17E-04
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92
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PAW_PBE Mg_sv 12Apr2007 :
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93
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energy of atom 1 EATOM=-1728.4457
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94
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kinetic energy error for atom= 0.0017 (will be added to EATOM!!)
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95
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+
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96
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97
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POSCAR: Mg
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98
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positions in direct lattice
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99
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velocities in cartesian coordinates
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100
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exchange correlation table for LEXCH = 8
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101
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RHO(1)= 0.500 N(1) = 2000
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102
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RHO(2)= 100.500 N(2) = 4000
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103
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104
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105
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106
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--------------------------------------------------------------------------------------------------------
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107
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108
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109
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ion position nearest neighbor table
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110
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1 0.333 0.667 0.250-
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111
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2 0.667 0.333 0.750-
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112
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113
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LATTYP: Found a hexagonal cell.
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114
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ALAT = 3.1809061713
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115
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C/A-ratio = 1.6222485898
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116
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+
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117
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Lattice vectors:
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118
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119
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A1 = ( 3.1809061714, 0.0000000000, 0.0000000000)
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120
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A2 = ( -1.5904530857, 2.7547455514, 0.0000000000)
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121
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A3 = ( 0.0000000000, 0.0000000000, 5.1602205506)
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122
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Subroutine PRICEL returns:
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123
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Original cell was already a primitive cell.
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124
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+
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125
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+
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126
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Analysis of symmetry for initial positions (statically):
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127
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+
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128
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Routine SETGRP: Setting up the symmetry group for a
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129
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hexagonal supercell.
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130
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+
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131
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+
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132
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Subroutine GETGRP returns: Found 24 space group operations
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133
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+
(whereof 12 operations were pure point group operations)
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134
|
+
out of a pool of 24 trial point group operations.
|
|
135
|
+
|
|
136
|
+
|
|
137
|
+
The static configuration has the point symmetry D_3d.
|
|
138
|
+
The point group associated with its full space group is D_6h.
|
|
139
|
+
|
|
140
|
+
Analysis of symmetry for dynamics (positions and initial velocities):
|
|
141
|
+
|
|
142
|
+
Subroutine DYNSYM returns: Found 24 space group operations
|
|
143
|
+
(whereof 12 operations were pure point group operations)
|
|
144
|
+
out of a pool of 24 trial space group operations
|
|
145
|
+
(whereof 12 operations were pure point group operations)
|
|
146
|
+
and found also 1 'primitive' translations
|
|
147
|
+
|
|
148
|
+
|
|
149
|
+
The dynamic configuration has the point symmetry D_3d.
|
|
150
|
+
The point group associated with its full space group is D_6h.
|
|
151
|
+
|
|
152
|
+
Analysis of magnetic symmetry:
|
|
153
|
+
|
|
154
|
+
Subroutine MAGSYM returns: Found 24 space group operations
|
|
155
|
+
(whereof 12 operations were pure point group operations)
|
|
156
|
+
out of a pool of 24 trial space group operations
|
|
157
|
+
(whereof 12 operations were pure point group operations)
|
|
158
|
+
and found also 1 'primitive' translations
|
|
159
|
+
|
|
160
|
+
|
|
161
|
+
The magnetic configuration has the point symmetry D_3d.
|
|
162
|
+
The point group associated with its full space group is D_6h.
|
|
163
|
+
|
|
164
|
+
|
|
165
|
+
KPOINTS: Automatic mesh
|
|
166
|
+
|
|
167
|
+
Automatic generation of k-mesh.
|
|
168
|
+
|
|
169
|
+
Subroutine IBZKPT returns following result:
|
|
170
|
+
===========================================
|
|
171
|
+
|
|
172
|
+
Found 12 irreducible k-points:
|
|
173
|
+
|
|
174
|
+
Following reciprocal coordinates:
|
|
175
|
+
Coordinates Weight
|
|
176
|
+
0.000000 0.000000 0.000000 1.000000
|
|
177
|
+
0.250000 0.000000 0.000000 6.000000
|
|
178
|
+
0.500000 0.000000 0.000000 3.000000
|
|
179
|
+
0.250000 0.250000 0.000000 6.000000
|
|
180
|
+
0.000000 0.000000 0.250000 2.000000
|
|
181
|
+
0.250000 0.000000 0.250000 12.000000
|
|
182
|
+
0.500000 0.000000 0.250000 6.000000
|
|
183
|
+
0.250000 0.250000 0.250000 12.000000
|
|
184
|
+
0.000000 0.000000 0.500000 1.000000
|
|
185
|
+
0.250000 0.000000 0.500000 6.000000
|
|
186
|
+
0.500000 0.000000 0.500000 3.000000
|
|
187
|
+
0.250000 0.250000 0.500000 6.000000
|
|
188
|
+
|
|
189
|
+
Following cartesian coordinates:
|
|
190
|
+
Coordinates Weight
|
|
191
|
+
0.000000 0.000000 0.000000 1.000000
|
|
192
|
+
0.078594 0.045376 0.000000 6.000000
|
|
193
|
+
0.157188 0.090752 0.000000 3.000000
|
|
194
|
+
0.078594 0.136129 0.000000 6.000000
|
|
195
|
+
0.000000 0.000000 0.048448 2.000000
|
|
196
|
+
0.078594 0.045376 0.048448 12.000000
|
|
197
|
+
0.157188 0.090752 0.048448 6.000000
|
|
198
|
+
0.078594 0.136129 0.048448 12.000000
|
|
199
|
+
0.000000 0.000000 0.096895 1.000000
|
|
200
|
+
0.078594 0.045376 0.096895 6.000000
|
|
201
|
+
0.157188 0.090752 0.096895 3.000000
|
|
202
|
+
0.078594 0.136129 0.096895 6.000000
|
|
203
|
+
|
|
204
|
+
|
|
205
|
+
|
|
206
|
+
--------------------------------------------------------------------------------------------------------
|
|
207
|
+
|
|
208
|
+
|
|
209
|
+
|
|
210
|
+
|
|
211
|
+
Dimension of arrays:
|
|
212
|
+
k-points NKPTS = 12 k-points in BZ NKDIM = 12 number of bands NBANDS= 15
|
|
213
|
+
number of dos NEDOS = 301 number of ions NIONS = 2
|
|
214
|
+
non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13
|
|
215
|
+
total plane-waves NPLWV = 112000
|
|
216
|
+
max r-space proj IRMAX = 7328 max aug-charges IRDMAX= 6184
|
|
217
|
+
dimension x,y,z NGX = 40 NGY = 40 NGZ = 70
|
|
218
|
+
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 70
|
|
219
|
+
support grid NGXF= 48 NGYF= 48 NGZF= 70
|
|
220
|
+
ions per type = 2
|
|
221
|
+
NGX,Y,Z is equivalent to a cutoff of 20.91, 20.91, 22.55 a.u.
|
|
222
|
+
NGXF,Y,Z is equivalent to a cutoff of 25.09, 25.09, 22.55 a.u.
|
|
223
|
+
|
|
224
|
+
|
|
225
|
+
I would recommend the setting:
|
|
226
|
+
dimension x,y,z NGX = 40 NGY = 40 NGZ = 65
|
|
227
|
+
SYSTEM = Untitled (VASP)
|
|
228
|
+
POSCAR = Mg
|
|
229
|
+
|
|
230
|
+
Startparameter for this run:
|
|
231
|
+
NWRITE = 2 write-flag & timer
|
|
232
|
+
PREC = high normal or accurate (medium, high low for compatibility)
|
|
233
|
+
ISTART = 0 job : 0-new 1-cont 2-samecut
|
|
234
|
+
ICHARG = 2 charge: 1-file 2-atom 10-const
|
|
235
|
+
ISPIN = 2 spin polarized calculation?
|
|
236
|
+
LNONCOLLINEAR = F non collinear calculations
|
|
237
|
+
LSORBIT = F spin-orbit coupling
|
|
238
|
+
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
|
|
239
|
+
LASPH = F aspherical Exc in radial PAW
|
|
240
|
+
METAGGA= F non-selfconsistent MetaGGA calc.
|
|
241
|
+
|
|
242
|
+
Electronic Relaxation 1
|
|
243
|
+
ENCUT = 1500.0 eV 110.25 Ry 10.50 a.u. 10.05 10.05 16.30*2*pi/ulx,y,z
|
|
244
|
+
ENINI = 1500.0 initial cutoff
|
|
245
|
+
ENAUG = 980.2 eV augmentation charge cutoff
|
|
246
|
+
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
|
|
247
|
+
EDIFF = 0.1E-04 stopping-criterion for ELM
|
|
248
|
+
LREAL = T real-space projection
|
|
249
|
+
NLSPLINE = F spline interpolate recip. space projectors
|
|
250
|
+
LCOMPAT= F compatible to vasp.4.4
|
|
251
|
+
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
|
|
252
|
+
LMAXPAW = -100 max onsite density
|
|
253
|
+
LMAXMIX = 2 max onsite mixed and CHGCAR
|
|
254
|
+
VOSKOWN= 0 Vosko Wilk Nusair interpolation
|
|
255
|
+
ROPT = -0.00040
|
|
256
|
+
Ionic relaxation
|
|
257
|
+
EDIFFG = -.2E-01 stopping-criterion for IOM
|
|
258
|
+
NSW = 100 number of steps for IOM
|
|
259
|
+
NBLOCK = 1; KBLOCK = 100 inner block; outer block
|
|
260
|
+
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
|
|
261
|
+
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
|
|
262
|
+
ISIF = 3 stress and relaxation
|
|
263
|
+
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
|
|
264
|
+
ISYM = 2 0-nonsym 1-usesym 2-fastsym
|
|
265
|
+
LCORR = T Harris-Foulkes like correction to forces
|
|
266
|
+
|
|
267
|
+
POTIM = 0.5000 time-step for ionic-motion
|
|
268
|
+
TEIN = 0.0 initial temperature
|
|
269
|
+
TEBEG = 0.0; TEEND = 0.0 temperature during run
|
|
270
|
+
SMASS = -3.00 Nose mass-parameter (am)
|
|
271
|
+
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.231E-27a.u.
|
|
272
|
+
SCALEE = 1.0000 scale energy and forces
|
|
273
|
+
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
|
|
274
|
+
PSTRESS= 0.0 pullay stress
|
|
275
|
+
|
|
276
|
+
Mass of Ions in am
|
|
277
|
+
POMASS = 24.30
|
|
278
|
+
Ionic Valenz
|
|
279
|
+
ZVAL = 10.00
|
|
280
|
+
Atomic Wigner-Seitz radii
|
|
281
|
+
RWIGS = -1.00
|
|
282
|
+
virtual crystal weights
|
|
283
|
+
VCA = 1.00
|
|
284
|
+
NELECT = 20.0000 total number of electrons
|
|
285
|
+
NUPDOWN= -1.0000 fix difference up-down
|
|
286
|
+
|
|
287
|
+
DOS related values:
|
|
288
|
+
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
|
|
289
|
+
EFERMI = 0.00
|
|
290
|
+
ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
|
|
291
|
+
|
|
292
|
+
Electronic relaxation 2 (details)
|
|
293
|
+
IALGO = 38 algorithm
|
|
294
|
+
LDIAG = T sub-space diagonalisation (order eigenvalues)
|
|
295
|
+
LSUBROT= T optimize rotation matrix (better conditioning)
|
|
296
|
+
TURBO = 0 0=normal 1=particle mesh
|
|
297
|
+
IRESTART = 0 0=no restart 2=restart with 2 vectors
|
|
298
|
+
NREBOOT = 0 no. of reboots
|
|
299
|
+
NMIN = 0 reboot dimension
|
|
300
|
+
EREF = 0.00 reference energy to select bands
|
|
301
|
+
IMIX = 4 mixing-type and parameters
|
|
302
|
+
AMIX = 0.40; BMIX = 1.00
|
|
303
|
+
AMIX_MAG = 1.60; BMIX_MAG = 1.00
|
|
304
|
+
AMIN = 0.10
|
|
305
|
+
WC = 100.; INIMIX= 1; MIXPRE= 1
|
|
306
|
+
|
|
307
|
+
Intra band minimization:
|
|
308
|
+
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
|
|
309
|
+
EBREAK = 0.17E-06 absolut break condition
|
|
310
|
+
DEPER = 0.30 relativ break condition
|
|
311
|
+
|
|
312
|
+
TIME = 0.40 timestep for ELM
|
|
313
|
+
|
|
314
|
+
volume/ion in A,a.u. = 22.61 152.57
|
|
315
|
+
Fermi-wavevector in a.u.,A,eV,Ry = 1.247339 2.357130 21.168699 1.555855
|
|
316
|
+
Thomas-Fermi vector in A = 2.381476
|
|
317
|
+
|
|
318
|
+
Write flags
|
|
319
|
+
LWAVE = T write WAVECAR
|
|
320
|
+
LCHARG = T write CHGCAR
|
|
321
|
+
LVTOT = F write LOCPOT, total local potential
|
|
322
|
+
LVHAR = F write LOCPOT, Hartree potential only
|
|
323
|
+
LELF = F write electronic localiz. function (ELF)
|
|
324
|
+
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
|
|
325
|
+
|
|
326
|
+
|
|
327
|
+
Dipole corrections
|
|
328
|
+
LMONO = F monopole corrections only (constant potential shift)
|
|
329
|
+
LDIPOL = F correct potential (dipole corrections)
|
|
330
|
+
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
|
|
331
|
+
EPSILON= 1.0000000 bulk dielectric constant
|
|
332
|
+
|
|
333
|
+
Exchange correlation treatment:
|
|
334
|
+
GGA = -- GGA type
|
|
335
|
+
LEXCH = 8 internal setting for exchange type
|
|
336
|
+
VOSKOWN= 0 Vosko Wilk Nusair interpolation
|
|
337
|
+
LHFCALC = F Hartree Fock is set to
|
|
338
|
+
LHFONE = F Hartree Fock one center treatment
|
|
339
|
+
AEXX = 0.0000 exact exchange contribution
|
|
340
|
+
|
|
341
|
+
Linear response parameters
|
|
342
|
+
LEPSILON= F determine dielectric tensor
|
|
343
|
+
LRPA = F only Hartree local field effects (RPA)
|
|
344
|
+
LNABLA = F use nabla operator in PAW spheres
|
|
345
|
+
LVEL = F velocity operator in full k-point grid
|
|
346
|
+
LINTERFAST= F fast interpolation
|
|
347
|
+
KINTER = 0 interpolate to denser k-point grid
|
|
348
|
+
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
|
|
349
|
+
OMEGAMAX= -1.0 maximum frequency
|
|
350
|
+
RTIME = 0.100 relaxation time in fs
|
|
351
|
+
|
|
352
|
+
Orbital magnetization related:
|
|
353
|
+
ORBITALMAG= F switch on orbital magnetization
|
|
354
|
+
LCHIMAG = F perturbation theory with respect to B field
|
|
355
|
+
DQ = 0.001000 dq finite difference perturbation B field
|
|
356
|
+
|
|
357
|
+
|
|
358
|
+
|
|
359
|
+
--------------------------------------------------------------------------------------------------------
|
|
360
|
+
|
|
361
|
+
|
|
362
|
+
conjugate gradient relaxation of ions
|
|
363
|
+
charge density and potential will be updated during run
|
|
364
|
+
spin polarized calculation
|
|
365
|
+
Variant of blocked Davidson
|
|
366
|
+
Davidson routine will perform the subspace rotation
|
|
367
|
+
perform sub-space diagonalisation
|
|
368
|
+
after iterative eigenvector-optimisation
|
|
369
|
+
modified Broyden-mixing scheme, WC = 100.0
|
|
370
|
+
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
|
|
371
|
+
Hartree-type preconditioning will be used
|
|
372
|
+
using additional bands 5
|
|
373
|
+
real space projection scheme for non local part
|
|
374
|
+
calculate Harris-corrections to forces
|
|
375
|
+
(improved forces if not selfconsistent)
|
|
376
|
+
use gradient corrections
|
|
377
|
+
use of overlap-Matrix (Vanderbilt PP)
|
|
378
|
+
Gauss-broadening in eV SIGMA = 0.10
|
|
379
|
+
|
|
380
|
+
|
|
381
|
+
--------------------------------------------------------------------------------------------------------
|
|
382
|
+
|
|
383
|
+
|
|
384
|
+
energy-cutoff : 1500.00
|
|
385
|
+
volume of cell : 45.22
|
|
386
|
+
direct lattice vectors reciprocal lattice vectors
|
|
387
|
+
3.180906171 0.000000000 0.000000000 0.314375824 0.181504967 0.000000000
|
|
388
|
+
-1.590453086 2.754745551 0.000000000 0.000000000 0.363009934 0.000000000
|
|
389
|
+
0.000000000 0.000000000 5.160220551 0.000000000 0.000000000 0.193790167
|
|
390
|
+
|
|
391
|
+
length of vectors
|
|
392
|
+
3.180906171 3.180906171 5.160220551 0.363009934 0.363009934 0.193790167
|
|
393
|
+
|
|
394
|
+
|
|
395
|
+
|
|
396
|
+
k-points in units of 2pi/SCALE and weight: Automatic mesh
|
|
397
|
+
0.00000000 0.00000000 0.00000000 0.016
|
|
398
|
+
0.07859396 0.04537624 0.00000000 0.094
|
|
399
|
+
0.15718791 0.09075248 0.00000000 0.047
|
|
400
|
+
0.07859396 0.13612873 0.00000000 0.094
|
|
401
|
+
0.00000000 0.00000000 0.04844754 0.031
|
|
402
|
+
0.07859396 0.04537624 0.04844754 0.188
|
|
403
|
+
0.15718791 0.09075248 0.04844754 0.094
|
|
404
|
+
0.07859396 0.13612873 0.04844754 0.188
|
|
405
|
+
0.00000000 0.00000000 0.09689508 0.016
|
|
406
|
+
0.07859396 0.04537624 0.09689508 0.094
|
|
407
|
+
0.15718791 0.09075248 0.09689508 0.047
|
|
408
|
+
0.07859396 0.13612873 0.09689508 0.094
|
|
409
|
+
|
|
410
|
+
k-points in reciprocal lattice and weights: Automatic mesh
|
|
411
|
+
0.00000000 0.00000000 0.00000000 0.016
|
|
412
|
+
0.25000000 0.00000000 0.00000000 0.094
|
|
413
|
+
0.50000000 0.00000000 0.00000000 0.047
|
|
414
|
+
0.25000000 0.25000000 0.00000000 0.094
|
|
415
|
+
0.00000000 0.00000000 0.25000000 0.031
|
|
416
|
+
0.25000000 0.00000000 0.25000000 0.188
|
|
417
|
+
0.50000000 0.00000000 0.25000000 0.094
|
|
418
|
+
0.25000000 0.25000000 0.25000000 0.188
|
|
419
|
+
0.00000000 0.00000000 0.50000000 0.016
|
|
420
|
+
0.25000000 0.00000000 0.50000000 0.094
|
|
421
|
+
0.50000000 0.00000000 0.50000000 0.047
|
|
422
|
+
0.25000000 0.25000000 0.50000000 0.094
|
|
423
|
+
|
|
424
|
+
position of ions in fractional coordinates (direct lattice)
|
|
425
|
+
0.33333334 0.66666669 0.25000000
|
|
426
|
+
0.66666663 0.33333331 0.75000000
|
|
427
|
+
|
|
428
|
+
position of ions in cartesian coordinates (Angst):
|
|
429
|
+
0.00000000 1.83649709 1.29005514
|
|
430
|
+
1.59045299 0.91824846 3.87016541
|
|
431
|
+
|
|
432
|
+
|
|
433
|
+
|
|
434
|
+
--------------------------------------------------------------------------------------------------------
|
|
435
|
+
|
|
436
|
+
|
|
437
|
+
k-point 1 : 0.00000.00000.0000 plane waves: 5931
|
|
438
|
+
k-point 2 : 0.25000.00000.0000 plane waves: 5949
|
|
439
|
+
k-point 3 : 0.50000.00000.0000 plane waves: 5980
|
|
440
|
+
k-point 4 : 0.25000.25000.0000 plane waves: 5984
|
|
441
|
+
k-point 5 : 0.00000.00000.2500 plane waves: 5925
|
|
442
|
+
k-point 6 : 0.25000.00000.2500 plane waves: 5952
|
|
443
|
+
k-point 7 : 0.50000.00000.2500 plane waves: 5946
|
|
444
|
+
k-point 8 : 0.25000.25000.2500 plane waves: 5989
|
|
445
|
+
k-point 9 : 0.00000.00000.5000 plane waves: 5984
|
|
446
|
+
k-point 10 : 0.25000.00000.5000 plane waves: 5956
|
|
447
|
+
k-point 11 : 0.50000.00000.5000 plane waves: 5972
|
|
448
|
+
k-point 12 : 0.25000.25000.5000 plane waves: 5966
|
|
449
|
+
|
|
450
|
+
maximum and minimum number of plane-waves per node : 5989 5925
|
|
451
|
+
|
|
452
|
+
maximum number of plane-waves: 5989
|
|
453
|
+
maximum index in each direction:
|
|
454
|
+
IXMAX= 10 IYMAX= 10 IZMAX= 16
|
|
455
|
+
IXMIN= -10 IYMIN= -10 IZMIN= -16
|
|
456
|
+
|
|
457
|
+
WARNING: aliasing errors must be expected set NGX to 42 to avoid them
|
|
458
|
+
WARNING: aliasing errors must be expected set NGY to 42 to avoid them
|
|
459
|
+
NGZ is ok and might be reduce to 66
|
|
460
|
+
aliasing errors are usually negligible using standard VASP settings
|
|
461
|
+
and one can safely disregard these warnings
|
|
462
|
+
|
|
463
|
+
serial 3D FFT for wavefunctions
|
|
464
|
+
parallel 3D FFT for charge:
|
|
465
|
+
minimum data exchange during FFTs selected (reduces bandwidth)
|
|
466
|
+
|
|
467
|
+
|
|
468
|
+
total amount of memory used by VASP on root node 94571. kBytes
|
|
469
|
+
========================================================================
|
|
470
|
+
|
|
471
|
+
base : 30000. kBytes
|
|
472
|
+
nonlr-proj: 1868. kBytes
|
|
473
|
+
fftplans : 7144. kBytes
|
|
474
|
+
grid : 20881. kBytes
|
|
475
|
+
one-center: 32. kBytes
|
|
476
|
+
wavefun : 34646. kBytes
|
|
477
|
+
|
|
478
|
+
Broyden mixing: mesh for mixing (old mesh)
|
|
479
|
+
NGX = 21 NGY = 21 NGZ = 33
|
|
480
|
+
(NGX = 48 NGY = 48 NGZ = 70)
|
|
481
|
+
gives a total of 14553 points
|
|
482
|
+
|
|
483
|
+
initial charge density was supplied:
|
|
484
|
+
charge density of overlapping atoms calculated
|
|
485
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
486
|
+
keeping initial charge density in first step
|
|
487
|
+
|
|
488
|
+
|
|
489
|
+
--------------------------------------------------------------------------------------------------------
|
|
490
|
+
|
|
491
|
+
|
|
492
|
+
Maximum index for non-local projection operator 7080
|
|
493
|
+
Maximum index for augmentation-charges 5828 (set IRDMAX)
|
|
494
|
+
|
|
495
|
+
|
|
496
|
+
--------------------------------------------------------------------------------------------------------
|
|
497
|
+
|
|
498
|
+
|
|
499
|
+
First call to EWALD: gamma= 0.498
|
|
500
|
+
Maximum number of real-space cells 3x 3x 2
|
|
501
|
+
Maximum number of reciprocal cells 3x 3x 4
|
|
502
|
+
|
|
503
|
+
FEWALD: cpu time 0.01: real time 0.00
|
|
504
|
+
|
|
505
|
+
|
|
506
|
+
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
507
|
+
|
|
508
|
+
|
|
509
|
+
POTLOK: cpu time 0.72: real time 0.50
|
|
510
|
+
SETDIJ: cpu time 0.04: real time 0.04
|
|
511
|
+
EDDAV: cpu time 81.12: real time 22.21
|
|
512
|
+
DOS: cpu time 0.00: real time 0.00
|
|
513
|
+
--------------------------------------------
|
|
514
|
+
LOOP: cpu time 81.90: real time 22.76
|
|
515
|
+
|
|
516
|
+
eigenvalue-minimisations : 720
|
|
517
|
+
total energy-change (2. order) : 0.3098498E+03 (-0.2223791E+04)
|
|
518
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
519
|
+
augmentation part 20.0000000 magnetization 2.0000000
|
|
520
|
+
|
|
521
|
+
Free energy of the ion-electron system (eV)
|
|
522
|
+
---------------------------------------------------
|
|
523
|
+
alpha Z PSCENC = 64.16380479
|
|
524
|
+
Ewald energy TEWEN = -1470.79115014
|
|
525
|
+
-1/2 Hartree DENC = -1237.59934348
|
|
526
|
+
-exchange EXHF = 0.00000000
|
|
527
|
+
-V(xc)+E(xc) XCENC = 131.35279181
|
|
528
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
529
|
+
entropy T*S EENTRO = -0.00289671
|
|
530
|
+
eigenvalues EBANDS = -456.27351557
|
|
531
|
+
atomic energy EATOM = 3456.88798815
|
|
532
|
+
---------------------------------------------------
|
|
533
|
+
free energy TOTEN = 309.84975011 eV
|
|
534
|
+
|
|
535
|
+
energy without entropy = 309.85264682 energy(sigma->0) = 309.85119846
|
|
536
|
+
|
|
537
|
+
|
|
538
|
+
--------------------------------------------------------------------------------------------------------
|
|
539
|
+
|
|
540
|
+
|
|
541
|
+
|
|
542
|
+
|
|
543
|
+
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
544
|
+
|
|
545
|
+
|
|
546
|
+
EDDAV: cpu time 84.16: real time 23.01
|
|
547
|
+
DOS: cpu time 0.01: real time 0.00
|
|
548
|
+
--------------------------------------------
|
|
549
|
+
LOOP: cpu time 84.19: real time 23.02
|
|
550
|
+
|
|
551
|
+
eigenvalue-minimisations : 755
|
|
552
|
+
total energy-change (2. order) :-0.2839130E+03 (-0.2801855E+03)
|
|
553
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
554
|
+
augmentation part 20.0000000 magnetization 2.0000000
|
|
555
|
+
|
|
556
|
+
Free energy of the ion-electron system (eV)
|
|
557
|
+
---------------------------------------------------
|
|
558
|
+
alpha Z PSCENC = 64.16380479
|
|
559
|
+
Ewald energy TEWEN = -1470.79115014
|
|
560
|
+
-1/2 Hartree DENC = -1237.59934348
|
|
561
|
+
-exchange EXHF = 0.00000000
|
|
562
|
+
-V(xc)+E(xc) XCENC = 131.35279181
|
|
563
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
564
|
+
entropy T*S EENTRO = -0.00285462
|
|
565
|
+
eigenvalues EBANDS = -740.18654513
|
|
566
|
+
atomic energy EATOM = 3456.88798815
|
|
567
|
+
---------------------------------------------------
|
|
568
|
+
free energy TOTEN = 25.93676264 eV
|
|
569
|
+
|
|
570
|
+
energy without entropy = 25.93961726 energy(sigma->0) = 25.93818995
|
|
571
|
+
|
|
572
|
+
|
|
573
|
+
--------------------------------------------------------------------------------------------------------
|
|
574
|
+
|
|
575
|
+
|
|
576
|
+
|
|
577
|
+
|
|
578
|
+
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
579
|
+
|
|
580
|
+
|
|
581
|
+
EDDAV: cpu time 135.08: real time 36.96
|
|
582
|
+
DOS: cpu time 0.00: real time 0.00
|
|
583
|
+
--------------------------------------------
|
|
584
|
+
LOOP: cpu time 135.11: real time 36.97
|
|
585
|
+
|
|
586
|
+
eigenvalue-minimisations : 1356
|
|
587
|
+
total energy-change (2. order) :-0.2594832E+02 (-0.2577177E+02)
|
|
588
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
589
|
+
augmentation part 20.0000000 magnetization 2.0000000
|
|
590
|
+
|
|
591
|
+
Free energy of the ion-electron system (eV)
|
|
592
|
+
---------------------------------------------------
|
|
593
|
+
alpha Z PSCENC = 64.16380479
|
|
594
|
+
Ewald energy TEWEN = -1470.79115014
|
|
595
|
+
-1/2 Hartree DENC = -1237.59934348
|
|
596
|
+
-exchange EXHF = 0.00000000
|
|
597
|
+
-V(xc)+E(xc) XCENC = 131.35279181
|
|
598
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
599
|
+
entropy T*S EENTRO = -0.00358238
|
|
600
|
+
eigenvalues EBANDS = -766.13413544
|
|
601
|
+
atomic energy EATOM = 3456.88798815
|
|
602
|
+
---------------------------------------------------
|
|
603
|
+
free energy TOTEN = -0.01155544 eV
|
|
604
|
+
|
|
605
|
+
energy without entropy = -0.00797306 energy(sigma->0) = -0.00976425
|
|
606
|
+
|
|
607
|
+
|
|
608
|
+
--------------------------------------------------------------------------------------------------------
|
|
609
|
+
|
|
610
|
+
|
|
611
|
+
|
|
612
|
+
|
|
613
|
+
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
614
|
+
|
|
615
|
+
|
|
616
|
+
EDDAV: cpu time 86.48: real time 23.84
|
|
617
|
+
DOS: cpu time 0.01: real time 0.00
|
|
618
|
+
--------------------------------------------
|
|
619
|
+
LOOP: cpu time 86.51: real time 23.85
|
|
620
|
+
|
|
621
|
+
eigenvalue-minimisations : 784
|
|
622
|
+
total energy-change (2. order) :-0.2261862E+01 (-0.2253529E+01)
|
|
623
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
624
|
+
augmentation part 20.0000000 magnetization 2.0000000
|
|
625
|
+
|
|
626
|
+
Free energy of the ion-electron system (eV)
|
|
627
|
+
---------------------------------------------------
|
|
628
|
+
alpha Z PSCENC = 64.16380479
|
|
629
|
+
Ewald energy TEWEN = -1470.79115014
|
|
630
|
+
-1/2 Hartree DENC = -1237.59934348
|
|
631
|
+
-exchange EXHF = 0.00000000
|
|
632
|
+
-V(xc)+E(xc) XCENC = 131.35279181
|
|
633
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
634
|
+
entropy T*S EENTRO = -0.00949089
|
|
635
|
+
eigenvalues EBANDS = -768.39008874
|
|
636
|
+
atomic energy EATOM = 3456.88798815
|
|
637
|
+
---------------------------------------------------
|
|
638
|
+
free energy TOTEN = -2.27341724 eV
|
|
639
|
+
|
|
640
|
+
energy without entropy = -2.26392636 energy(sigma->0) = -2.26867180
|
|
641
|
+
|
|
642
|
+
|
|
643
|
+
--------------------------------------------------------------------------------------------------------
|
|
644
|
+
|
|
645
|
+
|
|
646
|
+
|
|
647
|
+
|
|
648
|
+
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
649
|
+
|
|
650
|
+
|
|
651
|
+
EDDAV: cpu time 115.03: real time 31.44
|
|
652
|
+
DOS: cpu time 0.00: real time 0.00
|
|
653
|
+
CHARGE: cpu time 2.40: real time 2.17
|
|
654
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
655
|
+
--------------------------------------------
|
|
656
|
+
LOOP: cpu time 117.46: real time 33.63
|
|
657
|
+
|
|
658
|
+
eigenvalue-minimisations : 1114
|
|
659
|
+
total energy-change (2. order) :-0.1548453E+00 (-0.1548162E+00)
|
|
660
|
+
number of electron 19.9999956 magnetization 0.2446894
|
|
661
|
+
augmentation part 7.2028462 magnetization 0.0428907
|
|
662
|
+
|
|
663
|
+
Broyden mixing:
|
|
664
|
+
rms(total) = 0.14338E+01 rms(broyden)= 0.14338E+01
|
|
665
|
+
rms(prec ) = 0.14659E+01
|
|
666
|
+
weight for this iteration 100.00
|
|
667
|
+
|
|
668
|
+
Free energy of the ion-electron system (eV)
|
|
669
|
+
---------------------------------------------------
|
|
670
|
+
alpha Z PSCENC = 64.16380479
|
|
671
|
+
Ewald energy TEWEN = -1470.79115014
|
|
672
|
+
-1/2 Hartree DENC = -1237.59934348
|
|
673
|
+
-exchange EXHF = 0.00000000
|
|
674
|
+
-V(xc)+E(xc) XCENC = 131.35279181
|
|
675
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
676
|
+
entropy T*S EENTRO = -0.00935993
|
|
677
|
+
eigenvalues EBANDS = -768.54506499
|
|
678
|
+
atomic energy EATOM = 3456.88798815
|
|
679
|
+
---------------------------------------------------
|
|
680
|
+
free energy TOTEN = -2.42826253 eV
|
|
681
|
+
|
|
682
|
+
energy without entropy = -2.41890261 energy(sigma->0) = -2.42358257
|
|
683
|
+
|
|
684
|
+
|
|
685
|
+
--------------------------------------------------------------------------------------------------------
|
|
686
|
+
|
|
687
|
+
|
|
688
|
+
|
|
689
|
+
|
|
690
|
+
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
691
|
+
|
|
692
|
+
|
|
693
|
+
POTLOK: cpu time 0.40: real time 0.41
|
|
694
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
695
|
+
EDDAV: cpu time 104.33: real time 28.57
|
|
696
|
+
DOS: cpu time 0.02: real time 0.00
|
|
697
|
+
CHARGE: cpu time 2.57: real time 2.30
|
|
698
|
+
MIXING: cpu time 0.02: real time 0.01
|
|
699
|
+
--------------------------------------------
|
|
700
|
+
LOOP: cpu time 107.36: real time 31.32
|
|
701
|
+
|
|
702
|
+
eigenvalue-minimisations : 1001
|
|
703
|
+
total energy-change (2. order) :-0.5394809E+00 (-0.4300227E-01)
|
|
704
|
+
number of electron 19.9999956 magnetization 0.2228618
|
|
705
|
+
augmentation part 7.1859916 magnetization -0.0274609
|
|
706
|
+
|
|
707
|
+
Broyden mixing:
|
|
708
|
+
rms(total) = 0.63009E+00 rms(broyden)= 0.63009E+00
|
|
709
|
+
rms(prec ) = 0.65427E+00
|
|
710
|
+
weight for this iteration 100.00
|
|
711
|
+
|
|
712
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
713
|
+
average eigenvalue GAMMA= 0.7016
|
|
714
|
+
0.7016
|
|
715
|
+
|
|
716
|
+
Free energy of the ion-electron system (eV)
|
|
717
|
+
---------------------------------------------------
|
|
718
|
+
alpha Z PSCENC = 64.16380479
|
|
719
|
+
Ewald energy TEWEN = -1470.79115014
|
|
720
|
+
-1/2 Hartree DENC = -1226.74930699
|
|
721
|
+
-exchange EXHF = 0.00000000
|
|
722
|
+
-V(xc)+E(xc) XCENC = 130.76591926
|
|
723
|
+
PAW double counting = 2319.53335046 -2504.46848021
|
|
724
|
+
entropy T*S EENTRO = -0.00776958
|
|
725
|
+
eigenvalues EBANDS = -772.30209920
|
|
726
|
+
atomic energy EATOM = 3456.88798815
|
|
727
|
+
---------------------------------------------------
|
|
728
|
+
free energy TOTEN = -2.96774345 eV
|
|
729
|
+
|
|
730
|
+
energy without entropy = -2.95997388 energy(sigma->0) = -2.96385866
|
|
731
|
+
|
|
732
|
+
|
|
733
|
+
--------------------------------------------------------------------------------------------------------
|
|
734
|
+
|
|
735
|
+
|
|
736
|
+
|
|
737
|
+
|
|
738
|
+
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
739
|
+
|
|
740
|
+
|
|
741
|
+
POTLOK: cpu time 0.40: real time 0.41
|
|
742
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
743
|
+
EDDAV: cpu time 84.42: real time 23.00
|
|
744
|
+
DOS: cpu time 0.00: real time 0.00
|
|
745
|
+
CHARGE: cpu time 2.60: real time 2.18
|
|
746
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
747
|
+
--------------------------------------------
|
|
748
|
+
LOOP: cpu time 87.47: real time 25.64
|
|
749
|
+
|
|
750
|
+
eigenvalue-minimisations : 762
|
|
751
|
+
total energy-change (2. order) :-0.1801015E+00 (-0.8391533E-02)
|
|
752
|
+
number of electron 19.9999956 magnetization -0.0479459
|
|
753
|
+
augmentation part 7.1950037 magnetization -0.1106177
|
|
754
|
+
|
|
755
|
+
Broyden mixing:
|
|
756
|
+
rms(total) = 0.16478E+00 rms(broyden)= 0.16478E+00
|
|
757
|
+
rms(prec ) = 0.21217E+00
|
|
758
|
+
weight for this iteration 100.00
|
|
759
|
+
|
|
760
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
761
|
+
average eigenvalue GAMMA= 1.0098
|
|
762
|
+
1.3379 0.6817
|
|
763
|
+
|
|
764
|
+
Free energy of the ion-electron system (eV)
|
|
765
|
+
---------------------------------------------------
|
|
766
|
+
alpha Z PSCENC = 64.16380479
|
|
767
|
+
Ewald energy TEWEN = -1470.79115014
|
|
768
|
+
-1/2 Hartree DENC = -1222.24200851
|
|
769
|
+
-exchange EXHF = 0.00000000
|
|
770
|
+
-V(xc)+E(xc) XCENC = 130.49199014
|
|
771
|
+
PAW double counting = 2295.26959572 -2483.21649898
|
|
772
|
+
entropy T*S EENTRO = -0.00693166
|
|
773
|
+
eigenvalues EBANDS = -773.70463450
|
|
774
|
+
atomic energy EATOM = 3456.88798815
|
|
775
|
+
---------------------------------------------------
|
|
776
|
+
free energy TOTEN = -3.14784498 eV
|
|
777
|
+
|
|
778
|
+
energy without entropy = -3.14091332 energy(sigma->0) = -3.14437915
|
|
779
|
+
|
|
780
|
+
|
|
781
|
+
--------------------------------------------------------------------------------------------------------
|
|
782
|
+
|
|
783
|
+
|
|
784
|
+
|
|
785
|
+
|
|
786
|
+
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
787
|
+
|
|
788
|
+
|
|
789
|
+
POTLOK: cpu time 0.41: real time 0.41
|
|
790
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
791
|
+
EDDAV: cpu time 88.61: real time 24.39
|
|
792
|
+
DOS: cpu time 0.00: real time 0.00
|
|
793
|
+
CHARGE: cpu time 2.64: real time 2.27
|
|
794
|
+
MIXING: cpu time 0.02: real time 0.01
|
|
795
|
+
--------------------------------------------
|
|
796
|
+
LOOP: cpu time 91.71: real time 27.11
|
|
797
|
+
|
|
798
|
+
eigenvalue-minimisations : 818
|
|
799
|
+
total energy-change (2. order) : 0.2442249E-02 (-0.4018148E-02)
|
|
800
|
+
number of electron 19.9999956 magnetization -0.0728048
|
|
801
|
+
augmentation part 7.1918953 magnetization -0.0354620
|
|
802
|
+
|
|
803
|
+
Broyden mixing:
|
|
804
|
+
rms(total) = 0.64898E-01 rms(broyden)= 0.64898E-01
|
|
805
|
+
rms(prec ) = 0.73644E-01
|
|
806
|
+
weight for this iteration 100.00
|
|
807
|
+
|
|
808
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
809
|
+
average eigenvalue GAMMA= 1.1347
|
|
810
|
+
2.0395 0.7334 0.6312
|
|
811
|
+
|
|
812
|
+
Free energy of the ion-electron system (eV)
|
|
813
|
+
---------------------------------------------------
|
|
814
|
+
alpha Z PSCENC = 64.16380479
|
|
815
|
+
Ewald energy TEWEN = -1470.79115014
|
|
816
|
+
-1/2 Hartree DENC = -1213.13407574
|
|
817
|
+
-exchange EXHF = 0.00000000
|
|
818
|
+
-V(xc)+E(xc) XCENC = 130.15925738
|
|
819
|
+
PAW double counting = 2247.60532324 -2441.55442848
|
|
820
|
+
entropy T*S EENTRO = -0.00435777
|
|
821
|
+
eigenvalues EBANDS = -776.47776417
|
|
822
|
+
atomic energy EATOM = 3456.88798815
|
|
823
|
+
---------------------------------------------------
|
|
824
|
+
free energy TOTEN = -3.14540274 eV
|
|
825
|
+
|
|
826
|
+
energy without entropy = -3.14104497 energy(sigma->0) = -3.14322385
|
|
827
|
+
|
|
828
|
+
|
|
829
|
+
--------------------------------------------------------------------------------------------------------
|
|
830
|
+
|
|
831
|
+
|
|
832
|
+
|
|
833
|
+
|
|
834
|
+
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
835
|
+
|
|
836
|
+
|
|
837
|
+
POTLOK: cpu time 0.40: real time 0.41
|
|
838
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
839
|
+
EDDAV: cpu time 98.08: real time 26.88
|
|
840
|
+
DOS: cpu time 0.01: real time 0.00
|
|
841
|
+
CHARGE: cpu time 2.62: real time 2.25
|
|
842
|
+
MIXING: cpu time 0.02: real time 0.02
|
|
843
|
+
--------------------------------------------
|
|
844
|
+
LOOP: cpu time 101.16: real time 29.59
|
|
845
|
+
|
|
846
|
+
eigenvalue-minimisations : 927
|
|
847
|
+
total energy-change (2. order) :-0.5188553E-02 (-0.2443539E-03)
|
|
848
|
+
number of electron 19.9999956 magnetization -0.0171287
|
|
849
|
+
augmentation part 7.1876767 magnetization 0.0019528
|
|
850
|
+
|
|
851
|
+
Broyden mixing:
|
|
852
|
+
rms(total) = 0.13088E-01 rms(broyden)= 0.13088E-01
|
|
853
|
+
rms(prec ) = 0.17799E-01
|
|
854
|
+
weight for this iteration 100.00
|
|
855
|
+
|
|
856
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
857
|
+
average eigenvalue GAMMA= 1.1735
|
|
858
|
+
2.2861 1.0383 0.7031 0.6665
|
|
859
|
+
|
|
860
|
+
Free energy of the ion-electron system (eV)
|
|
861
|
+
---------------------------------------------------
|
|
862
|
+
alpha Z PSCENC = 64.16380479
|
|
863
|
+
Ewald energy TEWEN = -1470.79115014
|
|
864
|
+
-1/2 Hartree DENC = -1210.92771127
|
|
865
|
+
-exchange EXHF = 0.00000000
|
|
866
|
+
-V(xc)+E(xc) XCENC = 130.08171842
|
|
867
|
+
PAW double counting = 2237.45450275 -2432.77810958
|
|
868
|
+
entropy T*S EENTRO = -0.00426676
|
|
869
|
+
eigenvalues EBANDS = -777.23736765
|
|
870
|
+
atomic energy EATOM = 3456.88798815
|
|
871
|
+
---------------------------------------------------
|
|
872
|
+
free energy TOTEN = -3.15059129 eV
|
|
873
|
+
|
|
874
|
+
energy without entropy = -3.14632453 energy(sigma->0) = -3.14845791
|
|
875
|
+
|
|
876
|
+
|
|
877
|
+
--------------------------------------------------------------------------------------------------------
|
|
878
|
+
|
|
879
|
+
|
|
880
|
+
|
|
881
|
+
|
|
882
|
+
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
883
|
+
|
|
884
|
+
|
|
885
|
+
POTLOK: cpu time 0.41: real time 0.41
|
|
886
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
887
|
+
EDDAV: cpu time 95.11: real time 26.12
|
|
888
|
+
DOS: cpu time 0.01: real time 0.00
|
|
889
|
+
CHARGE: cpu time 2.61: real time 2.31
|
|
890
|
+
MIXING: cpu time 0.02: real time 0.02
|
|
891
|
+
--------------------------------------------
|
|
892
|
+
LOOP: cpu time 98.19: real time 28.89
|
|
893
|
+
|
|
894
|
+
eigenvalue-minimisations : 889
|
|
895
|
+
total energy-change (2. order) :-0.7892730E-03 (-0.1706302E-03)
|
|
896
|
+
number of electron 19.9999956 magnetization 0.0102599
|
|
897
|
+
augmentation part 7.1863697 magnetization 0.0145504
|
|
898
|
+
|
|
899
|
+
Broyden mixing:
|
|
900
|
+
rms(total) = 0.47456E-02 rms(broyden)= 0.47456E-02
|
|
901
|
+
rms(prec ) = 0.81596E-02
|
|
902
|
+
weight for this iteration 100.00
|
|
903
|
+
|
|
904
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
905
|
+
average eigenvalue GAMMA= 1.2144
|
|
906
|
+
2.3083 1.5114 0.8786 0.7043 0.6695
|
|
907
|
+
|
|
908
|
+
Free energy of the ion-electron system (eV)
|
|
909
|
+
---------------------------------------------------
|
|
910
|
+
alpha Z PSCENC = 64.16380479
|
|
911
|
+
Ewald energy TEWEN = -1470.79115014
|
|
912
|
+
-1/2 Hartree DENC = -1210.56553338
|
|
913
|
+
-exchange EXHF = 0.00000000
|
|
914
|
+
-V(xc)+E(xc) XCENC = 130.07323324
|
|
915
|
+
PAW double counting = 2237.14952318 -2432.61059343
|
|
916
|
+
entropy T*S EENTRO = -0.00438744
|
|
917
|
+
eigenvalues EBANDS = -777.45426553
|
|
918
|
+
atomic energy EATOM = 3456.88798815
|
|
919
|
+
---------------------------------------------------
|
|
920
|
+
free energy TOTEN = -3.15138056 eV
|
|
921
|
+
|
|
922
|
+
energy without entropy = -3.14699312 energy(sigma->0) = -3.14918684
|
|
923
|
+
|
|
924
|
+
|
|
925
|
+
--------------------------------------------------------------------------------------------------------
|
|
926
|
+
|
|
927
|
+
|
|
928
|
+
|
|
929
|
+
|
|
930
|
+
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
931
|
+
|
|
932
|
+
|
|
933
|
+
POTLOK: cpu time 0.41: real time 0.41
|
|
934
|
+
SETDIJ: cpu time 0.02: real time 0.03
|
|
935
|
+
EDDAV: cpu time 94.12: real time 25.88
|
|
936
|
+
DOS: cpu time 0.01: real time 0.00
|
|
937
|
+
CHARGE: cpu time 2.35: real time 2.20
|
|
938
|
+
MIXING: cpu time 0.02: real time 0.02
|
|
939
|
+
--------------------------------------------
|
|
940
|
+
LOOP: cpu time 96.93: real time 28.54
|
|
941
|
+
|
|
942
|
+
eigenvalue-minimisations : 874
|
|
943
|
+
total energy-change (2. order) : 0.8527061E-05 (-0.1274005E-04)
|
|
944
|
+
number of electron 19.9999956 magnetization 0.0034447
|
|
945
|
+
augmentation part 7.1857685 magnetization 0.0002495
|
|
946
|
+
|
|
947
|
+
Broyden mixing:
|
|
948
|
+
rms(total) = 0.25741E-02 rms(broyden)= 0.25741E-02
|
|
949
|
+
rms(prec ) = 0.35369E-02
|
|
950
|
+
weight for this iteration 100.00
|
|
951
|
+
|
|
952
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
953
|
+
average eigenvalue GAMMA= 1.1704
|
|
954
|
+
2.3206 1.5990 0.9403 0.6507 0.7161 0.7958
|
|
955
|
+
|
|
956
|
+
Free energy of the ion-electron system (eV)
|
|
957
|
+
---------------------------------------------------
|
|
958
|
+
alpha Z PSCENC = 64.16380479
|
|
959
|
+
Ewald energy TEWEN = -1470.79115014
|
|
960
|
+
-1/2 Hartree DENC = -1210.37243195
|
|
961
|
+
-exchange EXHF = 0.00000000
|
|
962
|
+
-V(xc)+E(xc) XCENC = 130.07067646
|
|
963
|
+
PAW double counting = 2237.63975287 -2433.12694869
|
|
964
|
+
entropy T*S EENTRO = -0.00439165
|
|
965
|
+
eigenvalues EBANDS = -777.61867187
|
|
966
|
+
atomic energy EATOM = 3456.88798815
|
|
967
|
+
---------------------------------------------------
|
|
968
|
+
free energy TOTEN = -3.15137203 eV
|
|
969
|
+
|
|
970
|
+
energy without entropy = -3.14698038 energy(sigma->0) = -3.14917621
|
|
971
|
+
|
|
972
|
+
|
|
973
|
+
--------------------------------------------------------------------------------------------------------
|
|
974
|
+
|
|
975
|
+
|
|
976
|
+
|
|
977
|
+
|
|
978
|
+
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
979
|
+
|
|
980
|
+
|
|
981
|
+
POTLOK: cpu time 0.40: real time 0.41
|
|
982
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
983
|
+
EDDAV: cpu time 75.92: real time 20.72
|
|
984
|
+
DOS: cpu time 0.01: real time 0.00
|
|
985
|
+
CHARGE: cpu time 2.52: real time 2.28
|
|
986
|
+
MIXING: cpu time 0.02: real time 0.02
|
|
987
|
+
--------------------------------------------
|
|
988
|
+
LOOP: cpu time 78.90: real time 23.46
|
|
989
|
+
|
|
990
|
+
eigenvalue-minimisations : 654
|
|
991
|
+
total energy-change (2. order) :-0.1445243E-04 (-0.4550689E-05)
|
|
992
|
+
number of electron 19.9999956 magnetization -0.0000891
|
|
993
|
+
augmentation part 7.1853873 magnetization -0.0011079
|
|
994
|
+
|
|
995
|
+
Broyden mixing:
|
|
996
|
+
rms(total) = 0.12707E-02 rms(broyden)= 0.12707E-02
|
|
997
|
+
rms(prec ) = 0.14487E-02
|
|
998
|
+
weight for this iteration 100.00
|
|
999
|
+
|
|
1000
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
1001
|
+
average eigenvalue GAMMA= 1.3381
|
|
1002
|
+
2.4849 2.4849 1.4992 0.8673 0.7025 0.7025 0.6255
|
|
1003
|
+
|
|
1004
|
+
Free energy of the ion-electron system (eV)
|
|
1005
|
+
---------------------------------------------------
|
|
1006
|
+
alpha Z PSCENC = 64.16380479
|
|
1007
|
+
Ewald energy TEWEN = -1470.79115014
|
|
1008
|
+
-1/2 Hartree DENC = -1210.27431956
|
|
1009
|
+
-exchange EXHF = 0.00000000
|
|
1010
|
+
-V(xc)+E(xc) XCENC = 130.06893543
|
|
1011
|
+
PAW double counting = 2237.79468347 -2433.29633024
|
|
1012
|
+
entropy T*S EENTRO = -0.00439334
|
|
1013
|
+
eigenvalues EBANDS = -777.70060506
|
|
1014
|
+
atomic energy EATOM = 3456.88798815
|
|
1015
|
+
---------------------------------------------------
|
|
1016
|
+
free energy TOTEN = -3.15138649 eV
|
|
1017
|
+
|
|
1018
|
+
energy without entropy = -3.14699315 energy(sigma->0) = -3.14918982
|
|
1019
|
+
|
|
1020
|
+
|
|
1021
|
+
--------------------------------------------------------------------------------------------------------
|
|
1022
|
+
|
|
1023
|
+
|
|
1024
|
+
|
|
1025
|
+
|
|
1026
|
+
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
1027
|
+
|
|
1028
|
+
|
|
1029
|
+
POTLOK: cpu time 0.41: real time 0.41
|
|
1030
|
+
SETDIJ: cpu time 0.02: real time 0.03
|
|
1031
|
+
EDDAV: cpu time 61.69: real time 16.93
|
|
1032
|
+
DOS: cpu time 0.00: real time 0.00
|
|
1033
|
+
CHARGE: cpu time 2.39: real time 2.33
|
|
1034
|
+
MIXING: cpu time 0.02: real time 0.02
|
|
1035
|
+
--------------------------------------------
|
|
1036
|
+
LOOP: cpu time 64.54: real time 19.72
|
|
1037
|
+
|
|
1038
|
+
eigenvalue-minimisations : 486
|
|
1039
|
+
total energy-change (2. order) :-0.1038041E-04 (-0.7404046E-06)
|
|
1040
|
+
number of electron 19.9999956 magnetization 0.0000171
|
|
1041
|
+
augmentation part 7.1852695 magnetization 0.0000839
|
|
1042
|
+
|
|
1043
|
+
Broyden mixing:
|
|
1044
|
+
rms(total) = 0.51078E-03 rms(broyden)= 0.51078E-03
|
|
1045
|
+
rms(prec ) = 0.53519E-03
|
|
1046
|
+
weight for this iteration 100.00
|
|
1047
|
+
|
|
1048
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
1049
|
+
average eigenvalue GAMMA= 1.2863
|
|
1050
|
+
2.6284 2.5803 1.4783 0.9132 0.7445 0.7161 0.6206 0.6090
|
|
1051
|
+
|
|
1052
|
+
Free energy of the ion-electron system (eV)
|
|
1053
|
+
---------------------------------------------------
|
|
1054
|
+
alpha Z PSCENC = 64.16380479
|
|
1055
|
+
Ewald energy TEWEN = -1470.79115014
|
|
1056
|
+
-1/2 Hartree DENC = -1210.25779812
|
|
1057
|
+
-exchange EXHF = 0.00000000
|
|
1058
|
+
-V(xc)+E(xc) XCENC = 130.06919226
|
|
1059
|
+
PAW double counting = 2238.03150131 -2433.51916864
|
|
1060
|
+
entropy T*S EENTRO = -0.00439425
|
|
1061
|
+
eigenvalues EBANDS = -777.73137222
|
|
1062
|
+
atomic energy EATOM = 3456.88798815
|
|
1063
|
+
---------------------------------------------------
|
|
1064
|
+
free energy TOTEN = -3.15139687 eV
|
|
1065
|
+
|
|
1066
|
+
energy without entropy = -3.14700262 energy(sigma->0) = -3.14919974
|
|
1067
|
+
|
|
1068
|
+
|
|
1069
|
+
--------------------------------------------------------------------------------------------------------
|
|
1070
|
+
|
|
1071
|
+
|
|
1072
|
+
|
|
1073
|
+
|
|
1074
|
+
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
1075
|
+
|
|
1076
|
+
|
|
1077
|
+
POTLOK: cpu time 0.40: real time 0.41
|
|
1078
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
1079
|
+
EDDAV: cpu time 58.00: real time 16.03
|
|
1080
|
+
DOS: cpu time 0.00: real time 0.00
|
|
1081
|
+
--------------------------------------------
|
|
1082
|
+
LOOP: cpu time 58.44: real time 16.48
|
|
1083
|
+
|
|
1084
|
+
eigenvalue-minimisations : 444
|
|
1085
|
+
total energy-change (2. order) :-0.9297355E-07 (-0.9173154E-07)
|
|
1086
|
+
number of electron 19.9999956 magnetization 0.0000171
|
|
1087
|
+
augmentation part 7.1852695 magnetization 0.0000839
|
|
1088
|
+
|
|
1089
|
+
Free energy of the ion-electron system (eV)
|
|
1090
|
+
---------------------------------------------------
|
|
1091
|
+
alpha Z PSCENC = 64.16380479
|
|
1092
|
+
Ewald energy TEWEN = -1470.79115014
|
|
1093
|
+
-1/2 Hartree DENC = -1210.26946491
|
|
1094
|
+
-exchange EXHF = 0.00000000
|
|
1095
|
+
-V(xc)+E(xc) XCENC = 130.06964524
|
|
1096
|
+
PAW double counting = 2238.10087802 -2433.58019109
|
|
1097
|
+
entropy T*S EENTRO = -0.00439420
|
|
1098
|
+
eigenvalues EBANDS = -777.72851282
|
|
1099
|
+
atomic energy EATOM = 3456.88798815
|
|
1100
|
+
---------------------------------------------------
|
|
1101
|
+
free energy TOTEN = -3.15139696 eV
|
|
1102
|
+
|
|
1103
|
+
energy without entropy = -3.14700276 energy(sigma->0) = -3.14919986
|
|
1104
|
+
|
|
1105
|
+
|
|
1106
|
+
--------------------------------------------------------------------------------------------------------
|
|
1107
|
+
|
|
1108
|
+
|
|
1109
|
+
|
|
1110
|
+
|
|
1111
|
+
average (electrostatic) potential at core
|
|
1112
|
+
the test charge radii are 0.7298
|
|
1113
|
+
(the norm of the test charge is 1.0000)
|
|
1114
|
+
1 -47.4744 2 -47.4744
|
|
1115
|
+
|
|
1116
|
+
|
|
1117
|
+
|
|
1118
|
+
E-fermi : 2.1998 XC(G=0): -8.7960 alpha+bet : -7.2549
|
|
1119
|
+
|
|
1120
|
+
|
|
1121
|
+
spin component 1
|
|
1122
|
+
|
|
1123
|
+
k-point 1 : 0.0000 0.0000 0.0000
|
|
1124
|
+
band No. band energies occupation
|
|
1125
|
+
1 -73.4688 1.00000
|
|
1126
|
+
2 -73.4656 1.00000
|
|
1127
|
+
3 -40.2279 1.00000
|
|
1128
|
+
4 -40.2171 1.00000
|
|
1129
|
+
5 -40.2171 1.00000
|
|
1130
|
+
6 -40.2119 1.00000
|
|
1131
|
+
7 -40.2119 1.00000
|
|
1132
|
+
8 -40.1933 1.00000
|
|
1133
|
+
9 -4.5067 1.00000
|
|
1134
|
+
10 0.8002 1.00000
|
|
1135
|
+
11 1.2452 1.00000
|
|
1136
|
+
12 13.5021 0.00000
|
|
1137
|
+
13 13.5021 0.00000
|
|
1138
|
+
14 13.6517 0.00000
|
|
1139
|
+
15 13.6517 0.00000
|
|
1140
|
+
|
|
1141
|
+
k-point 2 : 0.2500 0.0000 0.0000
|
|
1142
|
+
band No. band energies occupation
|
|
1143
|
+
1 -73.4674 1.00000
|
|
1144
|
+
2 -73.4650 1.00000
|
|
1145
|
+
3 -40.2295 1.00000
|
|
1146
|
+
4 -40.2246 1.00000
|
|
1147
|
+
5 -40.2219 1.00000
|
|
1148
|
+
6 -40.2211 1.00000
|
|
1149
|
+
7 -40.2142 1.00000
|
|
1150
|
+
8 -40.1962 1.00000
|
|
1151
|
+
9 -3.2690 1.00000
|
|
1152
|
+
10 1.9309 0.99993
|
|
1153
|
+
11 2.4113 0.00139
|
|
1154
|
+
12 6.3297 0.00000
|
|
1155
|
+
13 10.4692 0.00000
|
|
1156
|
+
14 10.5476 0.00000
|
|
1157
|
+
15 11.0686 0.00000
|
|
1158
|
+
|
|
1159
|
+
k-point 3 : 0.5000 0.0000 0.0000
|
|
1160
|
+
band No. band energies occupation
|
|
1161
|
+
1 -73.4657 1.00000
|
|
1162
|
+
2 -73.4647 1.00000
|
|
1163
|
+
3 -40.2422 1.00000
|
|
1164
|
+
4 -40.2371 1.00000
|
|
1165
|
+
5 -40.2249 1.00000
|
|
1166
|
+
6 -40.2167 1.00000
|
|
1167
|
+
7 -40.2131 1.00000
|
|
1168
|
+
8 -40.2018 1.00000
|
|
1169
|
+
9 0.3242 1.00000
|
|
1170
|
+
10 0.3435 1.00000
|
|
1171
|
+
11 5.1820 0.00000
|
|
1172
|
+
12 5.5215 0.00000
|
|
1173
|
+
13 5.8110 0.00000
|
|
1174
|
+
14 6.2131 0.00000
|
|
1175
|
+
15 9.4366 0.00000
|
|
1176
|
+
|
|
1177
|
+
k-point 4 : 0.2500 0.2500 0.0000
|
|
1178
|
+
band No. band energies occupation
|
|
1179
|
+
1 -73.4657 1.00000
|
|
1180
|
+
2 -73.4647 1.00000
|
|
1181
|
+
3 -40.2368 1.00000
|
|
1182
|
+
4 -40.2347 1.00000
|
|
1183
|
+
5 -40.2271 1.00000
|
|
1184
|
+
6 -40.2222 1.00000
|
|
1185
|
+
7 -40.2132 1.00000
|
|
1186
|
+
8 -40.2018 1.00000
|
|
1187
|
+
9 -0.8472 1.00000
|
|
1188
|
+
10 3.4856 0.00000
|
|
1189
|
+
11 3.7872 0.00000
|
|
1190
|
+
12 4.1997 0.00000
|
|
1191
|
+
13 5.4625 0.00000
|
|
1192
|
+
14 8.5254 0.00000
|
|
1193
|
+
15 9.1078 0.00000
|
|
1194
|
+
|
|
1195
|
+
k-point 5 : 0.0000 0.0000 0.2500
|
|
1196
|
+
band No. band energies occupation
|
|
1197
|
+
1 -73.4683 1.00000
|
|
1198
|
+
2 -73.4661 1.00000
|
|
1199
|
+
3 -40.2229 1.00000
|
|
1200
|
+
4 -40.2163 1.00000
|
|
1201
|
+
5 -40.2163 1.00000
|
|
1202
|
+
6 -40.2127 1.00000
|
|
1203
|
+
7 -40.2127 1.00000
|
|
1204
|
+
8 -40.1984 1.00000
|
|
1205
|
+
9 -4.1520 1.00000
|
|
1206
|
+
10 -1.3668 1.00000
|
|
1207
|
+
11 4.0226 0.00000
|
|
1208
|
+
12 11.5870 0.00000
|
|
1209
|
+
13 13.7706 0.00000
|
|
1210
|
+
14 13.7743 0.00000
|
|
1211
|
+
15 13.8772 0.00000
|
|
1212
|
+
|
|
1213
|
+
k-point 6 : 0.2500 0.0000 0.2500
|
|
1214
|
+
band No. band energies occupation
|
|
1215
|
+
1 -73.4670 1.00000
|
|
1216
|
+
2 -73.4654 1.00000
|
|
1217
|
+
3 -40.2306 1.00000
|
|
1218
|
+
4 -40.2263 1.00000
|
|
1219
|
+
5 -40.2201 1.00000
|
|
1220
|
+
6 -40.2163 1.00000
|
|
1221
|
+
7 -40.2152 1.00000
|
|
1222
|
+
8 -40.1991 1.00000
|
|
1223
|
+
9 -2.9194 1.00000
|
|
1224
|
+
10 -0.1757 1.00000
|
|
1225
|
+
11 5.0435 0.00000
|
|
1226
|
+
12 6.7108 0.00000
|
|
1227
|
+
13 9.0110 0.00000
|
|
1228
|
+
14 10.7648 0.00000
|
|
1229
|
+
15 11.5216 0.00000
|
|
1230
|
+
|
|
1231
|
+
k-point 7 : 0.5000 0.0000 0.2500
|
|
1232
|
+
band No. band energies occupation
|
|
1233
|
+
1 -73.4656 1.00000
|
|
1234
|
+
2 -73.4648 1.00000
|
|
1235
|
+
3 -40.2428 1.00000
|
|
1236
|
+
4 -40.2391 1.00000
|
|
1237
|
+
5 -40.2237 1.00000
|
|
1238
|
+
6 -40.2179 1.00000
|
|
1239
|
+
7 -40.2101 1.00000
|
|
1240
|
+
8 -40.2023 1.00000
|
|
1241
|
+
9 0.6440 1.00000
|
|
1242
|
+
10 0.6740 1.00000
|
|
1243
|
+
11 3.3833 0.00000
|
|
1244
|
+
12 3.4264 0.00000
|
|
1245
|
+
13 8.3587 0.00000
|
|
1246
|
+
14 8.5400 0.00000
|
|
1247
|
+
15 9.7313 0.00000
|
|
1248
|
+
|
|
1249
|
+
k-point 8 : 0.2500 0.2500 0.2500
|
|
1250
|
+
band No. band energies occupation
|
|
1251
|
+
1 -73.4656 1.00000
|
|
1252
|
+
2 -73.4648 1.00000
|
|
1253
|
+
3 -40.2368 1.00000
|
|
1254
|
+
4 -40.2363 1.00000
|
|
1255
|
+
5 -40.2276 1.00000
|
|
1256
|
+
6 -40.2236 1.00000
|
|
1257
|
+
7 -40.2097 1.00000
|
|
1258
|
+
8 -40.2020 1.00000
|
|
1259
|
+
9 -0.5084 1.00000
|
|
1260
|
+
10 2.0983 0.92439
|
|
1261
|
+
11 4.0946 0.00000
|
|
1262
|
+
12 4.3115 0.00000
|
|
1263
|
+
13 6.6073 0.00000
|
|
1264
|
+
14 7.0306 0.00000
|
|
1265
|
+
15 8.1199 0.00000
|
|
1266
|
+
|
|
1267
|
+
k-point 9 : 0.0000 0.0000 0.5000
|
|
1268
|
+
band No. band energies occupation
|
|
1269
|
+
1 -73.4672 1.00000
|
|
1270
|
+
2 -73.4672 1.00000
|
|
1271
|
+
3 -40.2145 1.00000
|
|
1272
|
+
4 -40.2145 1.00000
|
|
1273
|
+
5 -40.2145 1.00000
|
|
1274
|
+
6 -40.2145 1.00000
|
|
1275
|
+
7 -40.2107 1.00000
|
|
1276
|
+
8 -40.2107 1.00000
|
|
1277
|
+
9 -3.0968 1.00000
|
|
1278
|
+
10 -3.0968 1.00000
|
|
1279
|
+
11 7.5778 0.00000
|
|
1280
|
+
12 7.5778 0.00000
|
|
1281
|
+
13 14.2505 0.00000
|
|
1282
|
+
14 14.2505 0.00000
|
|
1283
|
+
15 14.2505 0.00000
|
|
1284
|
+
|
|
1285
|
+
k-point 10 : 0.2500 0.0000 0.5000
|
|
1286
|
+
band No. band energies occupation
|
|
1287
|
+
1 -73.4662 1.00000
|
|
1288
|
+
2 -73.4662 1.00000
|
|
1289
|
+
3 -40.2293 1.00000
|
|
1290
|
+
4 -40.2293 1.00000
|
|
1291
|
+
5 -40.2176 1.00000
|
|
1292
|
+
6 -40.2176 1.00000
|
|
1293
|
+
7 -40.2069 1.00000
|
|
1294
|
+
8 -40.2069 1.00000
|
|
1295
|
+
9 -1.8794 1.00000
|
|
1296
|
+
10 -1.8794 1.00000
|
|
1297
|
+
11 7.3269 0.00000
|
|
1298
|
+
12 7.3269 0.00000
|
|
1299
|
+
13 8.8618 0.00000
|
|
1300
|
+
14 8.8618 0.00000
|
|
1301
|
+
15 11.6544 0.00000
|
|
1302
|
+
|
|
1303
|
+
k-point 11 : 0.5000 0.0000 0.5000
|
|
1304
|
+
band No. band energies occupation
|
|
1305
|
+
1 -73.4652 1.00000
|
|
1306
|
+
2 -73.4652 1.00000
|
|
1307
|
+
3 -40.2422 1.00000
|
|
1308
|
+
4 -40.2422 1.00000
|
|
1309
|
+
5 -40.2208 1.00000
|
|
1310
|
+
6 -40.2208 1.00000
|
|
1311
|
+
7 -40.2050 1.00000
|
|
1312
|
+
8 -40.2050 1.00000
|
|
1313
|
+
9 1.3750 1.00000
|
|
1314
|
+
10 1.3750 1.00000
|
|
1315
|
+
11 2.0496 0.98318
|
|
1316
|
+
12 2.0496 0.98318
|
|
1317
|
+
13 10.5672 0.00000
|
|
1318
|
+
14 10.5680 0.00000
|
|
1319
|
+
15 10.6180 0.00000
|
|
1320
|
+
|
|
1321
|
+
k-point 12 : 0.2500 0.2500 0.5000
|
|
1322
|
+
band No. band energies occupation
|
|
1323
|
+
1 -73.4652 1.00000
|
|
1324
|
+
2 -73.4652 1.00000
|
|
1325
|
+
3 -40.2373 1.00000
|
|
1326
|
+
4 -40.2373 1.00000
|
|
1327
|
+
5 -40.2263 1.00000
|
|
1328
|
+
6 -40.2263 1.00000
|
|
1329
|
+
7 -40.2044 1.00000
|
|
1330
|
+
8 -40.2044 1.00000
|
|
1331
|
+
9 0.4952 1.00000
|
|
1332
|
+
10 0.4952 1.00000
|
|
1333
|
+
11 4.8046 0.00000
|
|
1334
|
+
12 4.8046 0.00000
|
|
1335
|
+
13 5.6999 0.00000
|
|
1336
|
+
14 5.6999 0.00000
|
|
1337
|
+
15 11.3233 0.00000
|
|
1338
|
+
|
|
1339
|
+
spin component 2
|
|
1340
|
+
|
|
1341
|
+
k-point 1 : 0.0000 0.0000 0.0000
|
|
1342
|
+
band No. band energies occupation
|
|
1343
|
+
1 -73.4688 1.00000
|
|
1344
|
+
2 -73.4656 1.00000
|
|
1345
|
+
3 -40.2279 1.00000
|
|
1346
|
+
4 -40.2171 1.00000
|
|
1347
|
+
5 -40.2171 1.00000
|
|
1348
|
+
6 -40.2119 1.00000
|
|
1349
|
+
7 -40.2119 1.00000
|
|
1350
|
+
8 -40.1933 1.00000
|
|
1351
|
+
9 -4.5067 1.00000
|
|
1352
|
+
10 0.8003 1.00000
|
|
1353
|
+
11 1.2450 1.00000
|
|
1354
|
+
12 13.5020 0.00000
|
|
1355
|
+
13 13.5020 0.00000
|
|
1356
|
+
14 13.6516 0.00000
|
|
1357
|
+
15 13.6516 0.00000
|
|
1358
|
+
|
|
1359
|
+
k-point 2 : 0.2500 0.0000 0.0000
|
|
1360
|
+
band No. band energies occupation
|
|
1361
|
+
1 -73.4674 1.00000
|
|
1362
|
+
2 -73.4650 1.00000
|
|
1363
|
+
3 -40.2295 1.00000
|
|
1364
|
+
4 -40.2247 1.00000
|
|
1365
|
+
5 -40.2219 1.00000
|
|
1366
|
+
6 -40.2211 1.00000
|
|
1367
|
+
7 -40.2142 1.00000
|
|
1368
|
+
8 -40.1962 1.00000
|
|
1369
|
+
9 -3.2690 1.00000
|
|
1370
|
+
10 1.9311 0.99993
|
|
1371
|
+
11 2.4111 0.00140
|
|
1372
|
+
12 6.3297 0.00000
|
|
1373
|
+
13 10.4692 0.00000
|
|
1374
|
+
14 10.5475 0.00000
|
|
1375
|
+
15 11.0687 0.00000
|
|
1376
|
+
|
|
1377
|
+
k-point 3 : 0.5000 0.0000 0.0000
|
|
1378
|
+
band No. band energies occupation
|
|
1379
|
+
1 -73.4658 1.00000
|
|
1380
|
+
2 -73.4647 1.00000
|
|
1381
|
+
3 -40.2422 1.00000
|
|
1382
|
+
4 -40.2371 1.00000
|
|
1383
|
+
5 -40.2249 1.00000
|
|
1384
|
+
6 -40.2167 1.00000
|
|
1385
|
+
7 -40.2132 1.00000
|
|
1386
|
+
8 -40.2018 1.00000
|
|
1387
|
+
9 0.3241 1.00000
|
|
1388
|
+
10 0.3435 1.00000
|
|
1389
|
+
11 5.1821 0.00000
|
|
1390
|
+
12 5.5216 0.00000
|
|
1391
|
+
13 5.8108 0.00000
|
|
1392
|
+
14 6.2129 0.00000
|
|
1393
|
+
15 9.4365 0.00000
|
|
1394
|
+
|
|
1395
|
+
k-point 4 : 0.2500 0.2500 0.0000
|
|
1396
|
+
band No. band energies occupation
|
|
1397
|
+
1 -73.4658 1.00000
|
|
1398
|
+
2 -73.4647 1.00000
|
|
1399
|
+
3 -40.2368 1.00000
|
|
1400
|
+
4 -40.2347 1.00000
|
|
1401
|
+
5 -40.2271 1.00000
|
|
1402
|
+
6 -40.2223 1.00000
|
|
1403
|
+
7 -40.2132 1.00000
|
|
1404
|
+
8 -40.2018 1.00000
|
|
1405
|
+
9 -0.8472 1.00000
|
|
1406
|
+
10 3.4856 0.00000
|
|
1407
|
+
11 3.7872 0.00000
|
|
1408
|
+
12 4.1998 0.00000
|
|
1409
|
+
13 5.4624 0.00000
|
|
1410
|
+
14 8.5255 0.00000
|
|
1411
|
+
15 9.1079 0.00000
|
|
1412
|
+
|
|
1413
|
+
k-point 5 : 0.0000 0.0000 0.2500
|
|
1414
|
+
band No. band energies occupation
|
|
1415
|
+
1 -73.4684 1.00000
|
|
1416
|
+
2 -73.4661 1.00000
|
|
1417
|
+
3 -40.2229 1.00000
|
|
1418
|
+
4 -40.2164 1.00000
|
|
1419
|
+
5 -40.2163 1.00000
|
|
1420
|
+
6 -40.2127 1.00000
|
|
1421
|
+
7 -40.2127 1.00000
|
|
1422
|
+
8 -40.1984 1.00000
|
|
1423
|
+
9 -4.1520 1.00000
|
|
1424
|
+
10 -1.3668 1.00000
|
|
1425
|
+
11 4.0226 0.00000
|
|
1426
|
+
12 11.5870 0.00000
|
|
1427
|
+
13 13.7705 0.00000
|
|
1428
|
+
14 13.7719 0.00000
|
|
1429
|
+
15 13.8772 0.00000
|
|
1430
|
+
|
|
1431
|
+
k-point 6 : 0.2500 0.0000 0.2500
|
|
1432
|
+
band No. band energies occupation
|
|
1433
|
+
1 -73.4671 1.00000
|
|
1434
|
+
2 -73.4654 1.00000
|
|
1435
|
+
3 -40.2306 1.00000
|
|
1436
|
+
4 -40.2263 1.00000
|
|
1437
|
+
5 -40.2201 1.00000
|
|
1438
|
+
6 -40.2163 1.00000
|
|
1439
|
+
7 -40.2152 1.00000
|
|
1440
|
+
8 -40.1991 1.00000
|
|
1441
|
+
9 -2.9194 1.00000
|
|
1442
|
+
10 -0.1757 1.00000
|
|
1443
|
+
11 5.0435 0.00000
|
|
1444
|
+
12 6.7108 0.00000
|
|
1445
|
+
13 9.0110 0.00000
|
|
1446
|
+
14 10.7648 0.00000
|
|
1447
|
+
15 11.5216 0.00000
|
|
1448
|
+
|
|
1449
|
+
k-point 7 : 0.5000 0.0000 0.2500
|
|
1450
|
+
band No. band energies occupation
|
|
1451
|
+
1 -73.4656 1.00000
|
|
1452
|
+
2 -73.4649 1.00000
|
|
1453
|
+
3 -40.2429 1.00000
|
|
1454
|
+
4 -40.2391 1.00000
|
|
1455
|
+
5 -40.2237 1.00000
|
|
1456
|
+
6 -40.2179 1.00000
|
|
1457
|
+
7 -40.2101 1.00000
|
|
1458
|
+
8 -40.2023 1.00000
|
|
1459
|
+
9 0.6439 1.00000
|
|
1460
|
+
10 0.6740 1.00000
|
|
1461
|
+
11 3.3833 0.00000
|
|
1462
|
+
12 3.4264 0.00000
|
|
1463
|
+
13 8.3587 0.00000
|
|
1464
|
+
14 8.5399 0.00000
|
|
1465
|
+
15 9.7313 0.00000
|
|
1466
|
+
|
|
1467
|
+
k-point 8 : 0.2500 0.2500 0.2500
|
|
1468
|
+
band No. band energies occupation
|
|
1469
|
+
1 -73.4656 1.00000
|
|
1470
|
+
2 -73.4649 1.00000
|
|
1471
|
+
3 -40.2368 1.00000
|
|
1472
|
+
4 -40.2363 1.00000
|
|
1473
|
+
5 -40.2276 1.00000
|
|
1474
|
+
6 -40.2236 1.00000
|
|
1475
|
+
7 -40.2097 1.00000
|
|
1476
|
+
8 -40.2020 1.00000
|
|
1477
|
+
9 -0.5084 1.00000
|
|
1478
|
+
10 2.0983 0.92443
|
|
1479
|
+
11 4.0945 0.00000
|
|
1480
|
+
12 4.3115 0.00000
|
|
1481
|
+
13 6.6072 0.00000
|
|
1482
|
+
14 7.0306 0.00000
|
|
1483
|
+
15 8.1198 0.00000
|
|
1484
|
+
|
|
1485
|
+
k-point 9 : 0.0000 0.0000 0.5000
|
|
1486
|
+
band No. band energies occupation
|
|
1487
|
+
1 -73.4672 1.00000
|
|
1488
|
+
2 -73.4672 1.00000
|
|
1489
|
+
3 -40.2145 1.00000
|
|
1490
|
+
4 -40.2145 1.00000
|
|
1491
|
+
5 -40.2145 1.00000
|
|
1492
|
+
6 -40.2145 1.00000
|
|
1493
|
+
7 -40.2107 1.00000
|
|
1494
|
+
8 -40.2107 1.00000
|
|
1495
|
+
9 -3.0968 1.00000
|
|
1496
|
+
10 -3.0968 1.00000
|
|
1497
|
+
11 7.5777 0.00000
|
|
1498
|
+
12 7.5777 0.00000
|
|
1499
|
+
13 14.2505 0.00000
|
|
1500
|
+
14 14.2505 0.00000
|
|
1501
|
+
15 14.2505 0.00000
|
|
1502
|
+
|
|
1503
|
+
k-point 10 : 0.2500 0.0000 0.5000
|
|
1504
|
+
band No. band energies occupation
|
|
1505
|
+
1 -73.4662 1.00000
|
|
1506
|
+
2 -73.4662 1.00000
|
|
1507
|
+
3 -40.2293 1.00000
|
|
1508
|
+
4 -40.2293 1.00000
|
|
1509
|
+
5 -40.2177 1.00000
|
|
1510
|
+
6 -40.2177 1.00000
|
|
1511
|
+
7 -40.2069 1.00000
|
|
1512
|
+
8 -40.2069 1.00000
|
|
1513
|
+
9 -1.8794 1.00000
|
|
1514
|
+
10 -1.8794 1.00000
|
|
1515
|
+
11 7.3269 0.00000
|
|
1516
|
+
12 7.3269 0.00000
|
|
1517
|
+
13 8.8617 0.00000
|
|
1518
|
+
14 8.8617 0.00000
|
|
1519
|
+
15 11.6544 0.00000
|
|
1520
|
+
|
|
1521
|
+
k-point 11 : 0.5000 0.0000 0.5000
|
|
1522
|
+
band No. band energies occupation
|
|
1523
|
+
1 -73.4652 1.00000
|
|
1524
|
+
2 -73.4652 1.00000
|
|
1525
|
+
3 -40.2422 1.00000
|
|
1526
|
+
4 -40.2422 1.00000
|
|
1527
|
+
5 -40.2208 1.00000
|
|
1528
|
+
6 -40.2208 1.00000
|
|
1529
|
+
7 -40.2050 1.00000
|
|
1530
|
+
8 -40.2050 1.00000
|
|
1531
|
+
9 1.3750 1.00000
|
|
1532
|
+
10 1.3750 1.00000
|
|
1533
|
+
11 2.0496 0.98319
|
|
1534
|
+
12 2.0496 0.98319
|
|
1535
|
+
13 10.5672 0.00000
|
|
1536
|
+
14 10.5677 0.00000
|
|
1537
|
+
15 10.6179 0.00000
|
|
1538
|
+
|
|
1539
|
+
k-point 12 : 0.2500 0.2500 0.5000
|
|
1540
|
+
band No. band energies occupation
|
|
1541
|
+
1 -73.4652 1.00000
|
|
1542
|
+
2 -73.4652 1.00000
|
|
1543
|
+
3 -40.2373 1.00000
|
|
1544
|
+
4 -40.2373 1.00000
|
|
1545
|
+
5 -40.2263 1.00000
|
|
1546
|
+
6 -40.2263 1.00000
|
|
1547
|
+
7 -40.2044 1.00000
|
|
1548
|
+
8 -40.2044 1.00000
|
|
1549
|
+
9 0.4952 1.00000
|
|
1550
|
+
10 0.4952 1.00000
|
|
1551
|
+
11 4.8046 0.00000
|
|
1552
|
+
12 4.8046 0.00000
|
|
1553
|
+
13 5.6999 0.00000
|
|
1554
|
+
14 5.6999 0.00000
|
|
1555
|
+
15 11.3232 0.00000
|
|
1556
|
+
|
|
1557
|
+
|
|
1558
|
+
--------------------------------------------------------------------------------------------------------
|
|
1559
|
+
|
|
1560
|
+
|
|
1561
|
+
soft charge-density along one line, spin component 1
|
|
1562
|
+
0 1 2 3 4 5 6 7 8 9
|
|
1563
|
+
total charge-density along one line
|
|
1564
|
+
|
|
1565
|
+
soft charge-density along one line, spin component 2
|
|
1566
|
+
0 1 2 3 4 5 6 7 8 9
|
|
1567
|
+
total charge-density along one line
|
|
1568
|
+
|
|
1569
|
+
pseudopotential strength for first ion, spin component: 1
|
|
1570
|
+
-79.874 21.304 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1571
|
+
21.304 -24.561 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1572
|
+
0.000 0.000 -54.230 0.000 0.000 10.220 0.000 0.000
|
|
1573
|
+
0.000 0.000 0.000 -54.221 0.000 0.000 10.215 0.000
|
|
1574
|
+
0.000 0.000 0.000 0.000 -54.230 0.000 0.000 10.220
|
|
1575
|
+
0.000 0.000 10.220 0.000 0.000 6.916 0.000 0.000
|
|
1576
|
+
0.000 0.000 0.000 10.215 0.000 0.000 6.918 0.000
|
|
1577
|
+
0.000 0.000 0.000 0.000 10.220 0.000 0.000 6.916
|
|
1578
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1579
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1580
|
+
0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1581
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1582
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1583
|
+
pseudopotential strength for first ion, spin component: 2
|
|
1584
|
+
-79.874 21.304 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1585
|
+
21.304 -24.561 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1586
|
+
0.000 0.000 -54.230 0.000 0.000 10.220 0.000 0.000
|
|
1587
|
+
0.000 0.000 0.000 -54.221 0.000 0.000 10.215 0.000
|
|
1588
|
+
0.000 0.000 0.000 0.000 -54.230 0.000 0.000 10.220
|
|
1589
|
+
0.000 0.000 10.220 0.000 0.000 6.916 0.000 0.000
|
|
1590
|
+
0.000 0.000 0.000 10.215 0.000 0.000 6.918 0.000
|
|
1591
|
+
0.000 0.000 0.000 0.000 10.220 0.000 0.000 6.916
|
|
1592
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1593
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1594
|
+
0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1595
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1596
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1597
|
+
total augmentation occupancy for first ion, spin component: 1
|
|
1598
|
+
2.000 -0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1599
|
+
-0.005 1.135 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000
|
|
1600
|
+
0.000 0.000 2.001 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1601
|
+
0.000 0.000 0.000 2.001 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1602
|
+
0.000 0.000 0.000 0.000 2.001 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 0.000
|
|
1603
|
+
0.000 0.000 -0.002 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.000 0.000 -0.001
|
|
1604
|
+
0.000 0.000 0.000 -0.003 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1605
|
+
0.000 0.000 0.000 0.000 -0.002 0.000 0.000 0.028 -0.001 0.000 0.000 0.000 0.000
|
|
1606
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.002 0.000 0.000 0.000 0.000
|
|
1607
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 0.000
|
|
1608
|
+
0.000 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000
|
|
1609
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.002 0.000
|
|
1610
|
+
0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002
|
|
1611
|
+
total augmentation occupancy for first ion, spin component: 2
|
|
1612
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1613
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1614
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1615
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1616
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1617
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1618
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1619
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1620
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1621
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1622
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1623
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1624
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1625
|
+
|
|
1626
|
+
|
|
1627
|
+
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
1628
|
+
|
|
1629
|
+
|
|
1630
|
+
CHARGE: cpu time 2.35: real time 2.35
|
|
1631
|
+
FORLOC: cpu time 0.01: real time 0.01
|
|
1632
|
+
FORNL : cpu time 28.20: real time 7.38
|
|
1633
|
+
STRESS: cpu time 84.61: real time 22.16
|
|
1634
|
+
FORHAR: cpu time 0.06: real time 0.06
|
|
1635
|
+
MIXING: cpu time 0.02: real time 0.02
|
|
1636
|
+
|
|
1637
|
+
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
1638
|
+
Direction XX YY ZZ XY YZ ZX
|
|
1639
|
+
--------------------------------------------------------------------------------------
|
|
1640
|
+
Alpha Z 64.16380 64.16380 64.16380
|
|
1641
|
+
Ewald -491.94516 -491.94515 -486.90186 0.00000 0.00000 0.00000
|
|
1642
|
+
Hartree 401.28774 401.28774 407.70100 0.00000 0.00000 0.00000
|
|
1643
|
+
E(xc) -138.29633 -138.29637 -138.27904 -0.00003 0.00000 0.00000
|
|
1644
|
+
Local 29.14121 29.14118 16.39231 -0.00001 0.00000 0.00000
|
|
1645
|
+
n-local -342.40897 -342.91428 -342.58911 3.10887 -0.41134 -0.41607
|
|
1646
|
+
augment 40.31628 40.31627 40.49150 0.00000 0.00000 -0.00001
|
|
1647
|
+
Kinetic 438.53947 437.42307 439.01553 6.22605 -1.37204 -1.17192
|
|
1648
|
+
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
1649
|
+
-------------------------------------------------------------------------------------
|
|
1650
|
+
Total -0.01284 -0.01284 -0.00586 0.00000 0.00000 0.00000
|
|
1651
|
+
in kB -0.45499 -0.45499 -0.20777 0.00000 0.00000 0.00000
|
|
1652
|
+
external pressure = -0.37 kB Pullay stress = 0.00 kB
|
|
1653
|
+
|
|
1654
|
+
|
|
1655
|
+
VOLUME and BASIS-vectors are now :
|
|
1656
|
+
-----------------------------------------------------------------------------
|
|
1657
|
+
energy-cutoff : 1500.00
|
|
1658
|
+
volume of cell : 45.22
|
|
1659
|
+
direct lattice vectors reciprocal lattice vectors
|
|
1660
|
+
3.180906171 0.000000000 0.000000000 0.314375824 0.181504967 0.000000000
|
|
1661
|
+
-1.590453086 2.754745551 0.000000000 0.000000000 0.363009934 0.000000000
|
|
1662
|
+
0.000000000 0.000000000 5.160220551 0.000000000 0.000000000 0.193790167
|
|
1663
|
+
|
|
1664
|
+
length of vectors
|
|
1665
|
+
3.180906171 3.180906171 5.160220551 0.363009934 0.363009934 0.193790167
|
|
1666
|
+
|
|
1667
|
+
|
|
1668
|
+
FORCES acting on ions
|
|
1669
|
+
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
1670
|
+
-----------------------------------------------------------------------------------------------
|
|
1671
|
+
0.494E-05 -.151E-03 0.110E-10 -.174E-05 -.211E-05 -.167E-13 -.173E-17 -.347E-17 -.271E-19 0.505E-08 0.459E-07 -.748E-13
|
|
1672
|
+
0.254E-03 0.151E-03 -.193E-10 0.174E-05 0.211E-05 0.167E-13 0.173E-17 0.347E-17 0.271E-19 -.702E-07 -.459E-07 0.277E-12
|
|
1673
|
+
-----------------------------------------------------------------------------------------------
|
|
1674
|
+
0.259E-03 -.110E-10 -.834E-11 0.457E-15 -.707E-14 0.000E+00 0.000E+00 0.000E+00 0.000E+00 -.651E-07 -.483E-12 0.202E-12
|
|
1675
|
+
|
|
1676
|
+
|
|
1677
|
+
POSITION TOTAL-FORCE (eV/Angst)
|
|
1678
|
+
-----------------------------------------------------------------------------------
|
|
1679
|
+
0.00000 1.83650 1.29006 0.000000 0.000000 0.000000
|
|
1680
|
+
1.59045 0.91825 3.87017 0.000000 0.000000 0.000000
|
|
1681
|
+
-----------------------------------------------------------------------------------
|
|
1682
|
+
total drift: 0.000258 0.000000 0.000000
|
|
1683
|
+
|
|
1684
|
+
|
|
1685
|
+
--------------------------------------------------------------------------------------------------------
|
|
1686
|
+
|
|
1687
|
+
|
|
1688
|
+
|
|
1689
|
+
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
1690
|
+
---------------------------------------------------
|
|
1691
|
+
free energy TOTEN = -3.151397 eV
|
|
1692
|
+
|
|
1693
|
+
energy without entropy= -3.147003 energy(sigma->0) = -3.149200
|
|
1694
|
+
|
|
1695
|
+
|
|
1696
|
+
|
|
1697
|
+
--------------------------------------------------------------------------------------------------------
|
|
1698
|
+
|
|
1699
|
+
|
|
1700
|
+
POTLOK: cpu time 0.63: real time 0.63
|
|
1701
|
+
|
|
1702
|
+
|
|
1703
|
+
--------------------------------------------------------------------------------------------------------
|
|
1704
|
+
|
|
1705
|
+
|
|
1706
|
+
|
|
1707
|
+
|
|
1708
|
+
--------------------------------------------------------------------------------------------------------
|
|
1709
|
+
|
|
1710
|
+
|
|
1711
|
+
|
|
1712
|
+
reached required accuracy - stopping structural energy minimisation
|
|
1713
|
+
writing wavefunctions
|
|
1714
|
+
LOOP+: cpu time 1406.42: real time 404.45
|
|
1715
|
+
4ORBIT: cpu time 0.00: real time 0.00
|
|
1716
|
+
|
|
1717
|
+
total amount of memory used by VASP on root node 94571. kBytes
|
|
1718
|
+
========================================================================
|
|
1719
|
+
|
|
1720
|
+
base : 30000. kBytes
|
|
1721
|
+
nonlr-proj: 1868. kBytes
|
|
1722
|
+
fftplans : 7144. kBytes
|
|
1723
|
+
grid : 20881. kBytes
|
|
1724
|
+
one-center: 32. kBytes
|
|
1725
|
+
wavefun : 34646. kBytes
|
|
1726
|
+
|
|
1727
|
+
|
|
1728
|
+
|
|
1729
|
+
General timing and accounting informations for this job:
|
|
1730
|
+
========================================================
|
|
1731
|
+
|
|
1732
|
+
Total CPU time used (sec): 1417.453
|
|
1733
|
+
User time (sec): 1357.601
|
|
1734
|
+
System time (sec): 59.852
|
|
1735
|
+
Elapsed time (sec): 408.513
|
|
1736
|
+
|
|
1737
|
+
Maximum memory used (kb): 168256.
|
|
1738
|
+
Average memory used (kb): 0.
|
|
1739
|
+
|
|
1740
|
+
Minor page faults: 7902025
|
|
1741
|
+
Major page faults: 0
|
|
1742
|
+
Voluntary context switches: 8264
|