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 +1,3298 @@
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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 21:19:49
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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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33
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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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52
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non local Contribution for L= 0 read in
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53
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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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70
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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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77
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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] = [ 11.28, 28.52] = [ 35.61,227.80] Ry
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84
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Optimized for a Real-space Cutoff 1.02 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 9 11.276 8.730 0.22E-04 0.28E-04 0.18E-07
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88
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0 9 11.276 8.910 0.31E-04 0.40E-04 0.29E-07
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89
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1 8 11.276 2.513 0.12E-04 0.20E-04 0.44E-07
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90
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1 8 11.276 3.341 0.12E-04 0.86E-04 0.15E-06
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91
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2 8 11.276 3.683 0.15E-03 0.75E-04 0.42E-07
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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= 0.1108 (will be added to EATOM!!)
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95
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+
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96
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+
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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 = 3.0988538098
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115
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C/A-ratio = 1.6242112609
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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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+
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119
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A1 = ( 3.0988538099, 0.0000000000, 0.0000000000)
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120
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A2 = ( -1.5494269049, 2.6836861219, 0.0000000000)
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121
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A3 = ( 0.0000000000, 0.0000000000, 5.0331932539)
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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 50 irreducible k-points:
|
|
173
|
+
|
|
174
|
+
Following reciprocal coordinates:
|
|
175
|
+
Coordinates Weight
|
|
176
|
+
0.000000 0.000000 0.000000 1.000000
|
|
177
|
+
0.125000 0.000000 0.000000 6.000000
|
|
178
|
+
0.250000 0.000000 0.000000 6.000000
|
|
179
|
+
0.375000 0.000000 0.000000 6.000000
|
|
180
|
+
0.500000 0.000000 0.000000 3.000000
|
|
181
|
+
0.125000 0.125000 0.000000 6.000000
|
|
182
|
+
0.250000 0.125000 0.000000 12.000000
|
|
183
|
+
0.375000 0.125000 0.000000 12.000000
|
|
184
|
+
0.250000 0.250000 0.000000 6.000000
|
|
185
|
+
0.375000 0.250000 0.000000 6.000000
|
|
186
|
+
0.000000 0.000000 0.125000 2.000000
|
|
187
|
+
0.125000 0.000000 0.125000 12.000000
|
|
188
|
+
0.250000 0.000000 0.125000 12.000000
|
|
189
|
+
0.375000 0.000000 0.125000 12.000000
|
|
190
|
+
0.500000 0.000000 0.125000 6.000000
|
|
191
|
+
0.125000 0.125000 0.125000 12.000000
|
|
192
|
+
0.250000 0.125000 0.125000 24.000000
|
|
193
|
+
0.375000 0.125000 0.125000 24.000000
|
|
194
|
+
0.250000 0.250000 0.125000 12.000000
|
|
195
|
+
0.375000 0.250000 0.125000 12.000000
|
|
196
|
+
0.000000 0.000000 0.250000 2.000000
|
|
197
|
+
0.125000 0.000000 0.250000 12.000000
|
|
198
|
+
0.250000 0.000000 0.250000 12.000000
|
|
199
|
+
0.375000 0.000000 0.250000 12.000000
|
|
200
|
+
0.500000 0.000000 0.250000 6.000000
|
|
201
|
+
0.125000 0.125000 0.250000 12.000000
|
|
202
|
+
0.250000 0.125000 0.250000 24.000000
|
|
203
|
+
0.375000 0.125000 0.250000 24.000000
|
|
204
|
+
0.250000 0.250000 0.250000 12.000000
|
|
205
|
+
0.375000 0.250000 0.250000 12.000000
|
|
206
|
+
0.000000 0.000000 0.375000 2.000000
|
|
207
|
+
0.125000 0.000000 0.375000 12.000000
|
|
208
|
+
0.250000 0.000000 0.375000 12.000000
|
|
209
|
+
0.375000 0.000000 0.375000 12.000000
|
|
210
|
+
0.500000 0.000000 0.375000 6.000000
|
|
211
|
+
0.125000 0.125000 0.375000 12.000000
|
|
212
|
+
0.250000 0.125000 0.375000 24.000000
|
|
213
|
+
0.375000 0.125000 0.375000 24.000000
|
|
214
|
+
0.250000 0.250000 0.375000 12.000000
|
|
215
|
+
0.375000 0.250000 0.375000 12.000000
|
|
216
|
+
0.000000 0.000000 0.500000 1.000000
|
|
217
|
+
0.125000 0.000000 0.500000 6.000000
|
|
218
|
+
0.250000 0.000000 0.500000 6.000000
|
|
219
|
+
0.375000 0.000000 0.500000 6.000000
|
|
220
|
+
0.500000 0.000000 0.500000 3.000000
|
|
221
|
+
0.125000 0.125000 0.500000 6.000000
|
|
222
|
+
0.250000 0.125000 0.500000 12.000000
|
|
223
|
+
0.375000 0.125000 0.500000 12.000000
|
|
224
|
+
0.250000 0.250000 0.500000 6.000000
|
|
225
|
+
0.375000 0.250000 0.500000 6.000000
|
|
226
|
+
|
|
227
|
+
Following cartesian coordinates:
|
|
228
|
+
Coordinates Weight
|
|
229
|
+
0.000000 0.000000 0.000000 1.000000
|
|
230
|
+
0.040337 0.023289 0.000000 6.000000
|
|
231
|
+
0.080675 0.046578 0.000000 6.000000
|
|
232
|
+
0.121012 0.069867 0.000000 6.000000
|
|
233
|
+
0.161350 0.093155 0.000000 3.000000
|
|
234
|
+
0.040337 0.069867 0.000000 6.000000
|
|
235
|
+
0.080675 0.093155 0.000000 12.000000
|
|
236
|
+
0.121012 0.116444 0.000000 12.000000
|
|
237
|
+
0.080675 0.139733 0.000000 6.000000
|
|
238
|
+
0.121012 0.163022 0.000000 6.000000
|
|
239
|
+
0.000000 0.000000 0.024835 2.000000
|
|
240
|
+
0.040337 0.023289 0.024835 12.000000
|
|
241
|
+
0.080675 0.046578 0.024835 12.000000
|
|
242
|
+
0.121012 0.069867 0.024835 12.000000
|
|
243
|
+
0.161350 0.093155 0.024835 6.000000
|
|
244
|
+
0.040337 0.069867 0.024835 12.000000
|
|
245
|
+
0.080675 0.093155 0.024835 24.000000
|
|
246
|
+
0.121012 0.116444 0.024835 24.000000
|
|
247
|
+
0.080675 0.139733 0.024835 12.000000
|
|
248
|
+
0.121012 0.163022 0.024835 12.000000
|
|
249
|
+
0.000000 0.000000 0.049670 2.000000
|
|
250
|
+
0.040337 0.023289 0.049670 12.000000
|
|
251
|
+
0.080675 0.046578 0.049670 12.000000
|
|
252
|
+
0.121012 0.069867 0.049670 12.000000
|
|
253
|
+
0.161350 0.093155 0.049670 6.000000
|
|
254
|
+
0.040337 0.069867 0.049670 12.000000
|
|
255
|
+
0.080675 0.093155 0.049670 24.000000
|
|
256
|
+
0.121012 0.116444 0.049670 24.000000
|
|
257
|
+
0.080675 0.139733 0.049670 12.000000
|
|
258
|
+
0.121012 0.163022 0.049670 12.000000
|
|
259
|
+
0.000000 0.000000 0.074505 2.000000
|
|
260
|
+
0.040337 0.023289 0.074505 12.000000
|
|
261
|
+
0.080675 0.046578 0.074505 12.000000
|
|
262
|
+
0.121012 0.069867 0.074505 12.000000
|
|
263
|
+
0.161350 0.093155 0.074505 6.000000
|
|
264
|
+
0.040337 0.069867 0.074505 12.000000
|
|
265
|
+
0.080675 0.093155 0.074505 24.000000
|
|
266
|
+
0.121012 0.116444 0.074505 24.000000
|
|
267
|
+
0.080675 0.139733 0.074505 12.000000
|
|
268
|
+
0.121012 0.163022 0.074505 12.000000
|
|
269
|
+
0.000000 0.000000 0.099341 1.000000
|
|
270
|
+
0.040337 0.023289 0.099341 6.000000
|
|
271
|
+
0.080675 0.046578 0.099341 6.000000
|
|
272
|
+
0.121012 0.069867 0.099341 6.000000
|
|
273
|
+
0.161350 0.093155 0.099341 3.000000
|
|
274
|
+
0.040337 0.069867 0.099341 6.000000
|
|
275
|
+
0.080675 0.093155 0.099341 12.000000
|
|
276
|
+
0.121012 0.116444 0.099341 12.000000
|
|
277
|
+
0.080675 0.139733 0.099341 6.000000
|
|
278
|
+
0.121012 0.163022 0.099341 6.000000
|
|
279
|
+
|
|
280
|
+
|
|
281
|
+
|
|
282
|
+
--------------------------------------------------------------------------------------------------------
|
|
283
|
+
|
|
284
|
+
|
|
285
|
+
|
|
286
|
+
|
|
287
|
+
Dimension of arrays:
|
|
288
|
+
k-points NKPTS = 50 k-points in BZ NKDIM = 50 number of bands NBANDS= 15
|
|
289
|
+
number of dos NEDOS = 301 number of ions NIONS = 2
|
|
290
|
+
non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13
|
|
291
|
+
total plane-waves NPLWV = 23040
|
|
292
|
+
max r-space proj IRMAX = 2478 max aug-charges IRDMAX= 5149
|
|
293
|
+
dimension x,y,z NGX = 24 NGY = 24 NGZ = 40
|
|
294
|
+
dimension x,y,z NGXF= 42 NGYF= 42 NGZF= 70
|
|
295
|
+
support grid NGXF= 42 NGYF= 42 NGZF= 70
|
|
296
|
+
ions per type = 2
|
|
297
|
+
NGX,Y,Z is equivalent to a cutoff of 12.88, 12.88, 13.21 a.u.
|
|
298
|
+
NGXF,Y,Z is equivalent to a cutoff of 22.53, 22.53, 23.12 a.u.
|
|
299
|
+
|
|
300
|
+
|
|
301
|
+
I would recommend the setting:
|
|
302
|
+
dimension x,y,z NGX = 23 NGY = 23 NGZ = 37
|
|
303
|
+
SYSTEM = Untitled (VASP)
|
|
304
|
+
POSCAR = Mg
|
|
305
|
+
|
|
306
|
+
Startparameter for this run:
|
|
307
|
+
NWRITE = 2 write-flag & timer
|
|
308
|
+
PREC = high normal or accurate (medium, high low for compatibility)
|
|
309
|
+
ISTART = 0 job : 0-new 1-cont 2-samecut
|
|
310
|
+
ICHARG = 2 charge: 1-file 2-atom 10-const
|
|
311
|
+
ISPIN = 2 spin polarized calculation?
|
|
312
|
+
LNONCOLLINEAR = F non collinear calculations
|
|
313
|
+
LSORBIT = F spin-orbit coupling
|
|
314
|
+
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
|
|
315
|
+
LASPH = F aspherical Exc in radial PAW
|
|
316
|
+
METAGGA= F non-selfconsistent MetaGGA calc.
|
|
317
|
+
|
|
318
|
+
Electronic Relaxation 1
|
|
319
|
+
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 5.65 5.65 9.18*2*pi/ulx,y,z
|
|
320
|
+
ENINI = 500.0 initial cutoff
|
|
321
|
+
ENAUG = 980.2 eV augmentation charge cutoff
|
|
322
|
+
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
|
|
323
|
+
EDIFF = 0.1E-04 stopping-criterion for ELM
|
|
324
|
+
LREAL = T real-space projection
|
|
325
|
+
NLSPLINE = F spline interpolate recip. space projectors
|
|
326
|
+
LCOMPAT= F compatible to vasp.4.4
|
|
327
|
+
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
|
|
328
|
+
LMAXPAW = -100 max onsite density
|
|
329
|
+
LMAXMIX = 2 max onsite mixed and CHGCAR
|
|
330
|
+
VOSKOWN= 0 Vosko Wilk Nusair interpolation
|
|
331
|
+
ROPT = -0.00040
|
|
332
|
+
Ionic relaxation
|
|
333
|
+
EDIFFG = -.2E-01 stopping-criterion for IOM
|
|
334
|
+
NSW = 100 number of steps for IOM
|
|
335
|
+
NBLOCK = 1; KBLOCK = 100 inner block; outer block
|
|
336
|
+
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
|
|
337
|
+
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
|
|
338
|
+
ISIF = 3 stress and relaxation
|
|
339
|
+
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
|
|
340
|
+
ISYM = 2 0-nonsym 1-usesym 2-fastsym
|
|
341
|
+
LCORR = T Harris-Foulkes like correction to forces
|
|
342
|
+
|
|
343
|
+
POTIM = 0.5000 time-step for ionic-motion
|
|
344
|
+
TEIN = 0.0 initial temperature
|
|
345
|
+
TEBEG = 0.0; TEEND = 0.0 temperature during run
|
|
346
|
+
SMASS = -3.00 Nose mass-parameter (am)
|
|
347
|
+
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.219E-27a.u.
|
|
348
|
+
SCALEE = 1.0000 scale energy and forces
|
|
349
|
+
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
|
|
350
|
+
PSTRESS= 0.0 pullay stress
|
|
351
|
+
|
|
352
|
+
Mass of Ions in am
|
|
353
|
+
POMASS = 24.30
|
|
354
|
+
Ionic Valenz
|
|
355
|
+
ZVAL = 10.00
|
|
356
|
+
Atomic Wigner-Seitz radii
|
|
357
|
+
RWIGS = -1.00
|
|
358
|
+
virtual crystal weights
|
|
359
|
+
VCA = 1.00
|
|
360
|
+
NELECT = 20.0000 total number of electrons
|
|
361
|
+
NUPDOWN= -1.0000 fix difference up-down
|
|
362
|
+
|
|
363
|
+
DOS related values:
|
|
364
|
+
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
|
|
365
|
+
EFERMI = 0.00
|
|
366
|
+
ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
|
|
367
|
+
|
|
368
|
+
Electronic relaxation 2 (details)
|
|
369
|
+
IALGO = 38 algorithm
|
|
370
|
+
LDIAG = T sub-space diagonalisation (order eigenvalues)
|
|
371
|
+
LSUBROT= T optimize rotation matrix (better conditioning)
|
|
372
|
+
TURBO = 0 0=normal 1=particle mesh
|
|
373
|
+
IRESTART = 0 0=no restart 2=restart with 2 vectors
|
|
374
|
+
NREBOOT = 0 no. of reboots
|
|
375
|
+
NMIN = 0 reboot dimension
|
|
376
|
+
EREF = 0.00 reference energy to select bands
|
|
377
|
+
IMIX = 4 mixing-type and parameters
|
|
378
|
+
AMIX = 0.40; BMIX = 1.00
|
|
379
|
+
AMIX_MAG = 1.60; BMIX_MAG = 1.00
|
|
380
|
+
AMIN = 0.10
|
|
381
|
+
WC = 100.; INIMIX= 1; MIXPRE= 1
|
|
382
|
+
|
|
383
|
+
Intra band minimization:
|
|
384
|
+
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
|
|
385
|
+
EBREAK = 0.17E-06 absolut break condition
|
|
386
|
+
DEPER = 0.30 relativ break condition
|
|
387
|
+
|
|
388
|
+
TIME = 0.40 timestep for ELM
|
|
389
|
+
|
|
390
|
+
volume/ion in A,a.u. = 20.93 141.24
|
|
391
|
+
Fermi-wavevector in a.u.,A,eV,Ry = 1.279851 2.418567 22.286590 1.638018
|
|
392
|
+
Thomas-Fermi vector in A = 2.412313
|
|
393
|
+
|
|
394
|
+
Write flags
|
|
395
|
+
LWAVE = T write WAVECAR
|
|
396
|
+
LCHARG = T write CHGCAR
|
|
397
|
+
LVTOT = F write LOCPOT, total local potential
|
|
398
|
+
LVHAR = F write LOCPOT, Hartree potential only
|
|
399
|
+
LELF = F write electronic localiz. function (ELF)
|
|
400
|
+
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
|
|
401
|
+
|
|
402
|
+
|
|
403
|
+
Dipole corrections
|
|
404
|
+
LMONO = F monopole corrections only (constant potential shift)
|
|
405
|
+
LDIPOL = F correct potential (dipole corrections)
|
|
406
|
+
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
|
|
407
|
+
EPSILON= 1.0000000 bulk dielectric constant
|
|
408
|
+
|
|
409
|
+
Exchange correlation treatment:
|
|
410
|
+
GGA = -- GGA type
|
|
411
|
+
LEXCH = 8 internal setting for exchange type
|
|
412
|
+
VOSKOWN= 0 Vosko Wilk Nusair interpolation
|
|
413
|
+
LHFCALC = F Hartree Fock is set to
|
|
414
|
+
LHFONE = F Hartree Fock one center treatment
|
|
415
|
+
AEXX = 0.0000 exact exchange contribution
|
|
416
|
+
|
|
417
|
+
Linear response parameters
|
|
418
|
+
LEPSILON= F determine dielectric tensor
|
|
419
|
+
LRPA = F only Hartree local field effects (RPA)
|
|
420
|
+
LNABLA = F use nabla operator in PAW spheres
|
|
421
|
+
LVEL = F velocity operator in full k-point grid
|
|
422
|
+
LINTERFAST= F fast interpolation
|
|
423
|
+
KINTER = 0 interpolate to denser k-point grid
|
|
424
|
+
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
|
|
425
|
+
OMEGAMAX= -1.0 maximum frequency
|
|
426
|
+
RTIME = 0.100 relaxation time in fs
|
|
427
|
+
|
|
428
|
+
Orbital magnetization related:
|
|
429
|
+
ORBITALMAG= F switch on orbital magnetization
|
|
430
|
+
LCHIMAG = F perturbation theory with respect to B field
|
|
431
|
+
DQ = 0.001000 dq finite difference perturbation B field
|
|
432
|
+
|
|
433
|
+
|
|
434
|
+
|
|
435
|
+
--------------------------------------------------------------------------------------------------------
|
|
436
|
+
|
|
437
|
+
|
|
438
|
+
conjugate gradient relaxation of ions
|
|
439
|
+
charge density and potential will be updated during run
|
|
440
|
+
spin polarized calculation
|
|
441
|
+
Variant of blocked Davidson
|
|
442
|
+
Davidson routine will perform the subspace rotation
|
|
443
|
+
perform sub-space diagonalisation
|
|
444
|
+
after iterative eigenvector-optimisation
|
|
445
|
+
modified Broyden-mixing scheme, WC = 100.0
|
|
446
|
+
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
|
|
447
|
+
Hartree-type preconditioning will be used
|
|
448
|
+
using additional bands 5
|
|
449
|
+
real space projection scheme for non local part
|
|
450
|
+
calculate Harris-corrections to forces
|
|
451
|
+
(improved forces if not selfconsistent)
|
|
452
|
+
use gradient corrections
|
|
453
|
+
use of overlap-Matrix (Vanderbilt PP)
|
|
454
|
+
Gauss-broadening in eV SIGMA = 0.10
|
|
455
|
+
|
|
456
|
+
|
|
457
|
+
--------------------------------------------------------------------------------------------------------
|
|
458
|
+
|
|
459
|
+
|
|
460
|
+
energy-cutoff : 500.00
|
|
461
|
+
volume of cell : 41.86
|
|
462
|
+
direct lattice vectors reciprocal lattice vectors
|
|
463
|
+
3.098853810 0.000000000 0.000000000 0.322699960 0.186310909 0.000000000
|
|
464
|
+
-1.549426905 2.683686122 0.000000000 0.000000000 0.372621817 0.000000000
|
|
465
|
+
0.000000000 0.000000000 5.033193254 0.000000000 0.000000000 0.198681026
|
|
466
|
+
|
|
467
|
+
length of vectors
|
|
468
|
+
3.098853810 3.098853810 5.033193254 0.372621817 0.372621817 0.198681026
|
|
469
|
+
|
|
470
|
+
|
|
471
|
+
|
|
472
|
+
k-points in units of 2pi/SCALE and weight: Automatic mesh
|
|
473
|
+
0.00000000 0.00000000 0.00000000 0.002
|
|
474
|
+
0.04033749 0.02328886 0.00000000 0.012
|
|
475
|
+
0.08067499 0.04657773 0.00000000 0.012
|
|
476
|
+
0.12101248 0.06986659 0.00000000 0.012
|
|
477
|
+
0.16134998 0.09315545 0.00000000 0.006
|
|
478
|
+
0.04033749 0.06986659 0.00000000 0.012
|
|
479
|
+
0.08067499 0.09315545 0.00000000 0.023
|
|
480
|
+
0.12101248 0.11644432 0.00000000 0.023
|
|
481
|
+
0.08067499 0.13973318 0.00000000 0.012
|
|
482
|
+
0.12101248 0.16302205 0.00000000 0.012
|
|
483
|
+
0.00000000 0.00000000 0.02483513 0.004
|
|
484
|
+
0.04033749 0.02328886 0.02483513 0.023
|
|
485
|
+
0.08067499 0.04657773 0.02483513 0.023
|
|
486
|
+
0.12101248 0.06986659 0.02483513 0.023
|
|
487
|
+
0.16134998 0.09315545 0.02483513 0.012
|
|
488
|
+
0.04033749 0.06986659 0.02483513 0.023
|
|
489
|
+
0.08067499 0.09315545 0.02483513 0.047
|
|
490
|
+
0.12101248 0.11644432 0.02483513 0.047
|
|
491
|
+
0.08067499 0.13973318 0.02483513 0.023
|
|
492
|
+
0.12101248 0.16302205 0.02483513 0.023
|
|
493
|
+
0.00000000 0.00000000 0.04967026 0.004
|
|
494
|
+
0.04033749 0.02328886 0.04967026 0.023
|
|
495
|
+
0.08067499 0.04657773 0.04967026 0.023
|
|
496
|
+
0.12101248 0.06986659 0.04967026 0.023
|
|
497
|
+
0.16134998 0.09315545 0.04967026 0.012
|
|
498
|
+
0.04033749 0.06986659 0.04967026 0.023
|
|
499
|
+
0.08067499 0.09315545 0.04967026 0.047
|
|
500
|
+
0.12101248 0.11644432 0.04967026 0.047
|
|
501
|
+
0.08067499 0.13973318 0.04967026 0.023
|
|
502
|
+
0.12101248 0.16302205 0.04967026 0.023
|
|
503
|
+
0.00000000 0.00000000 0.07450538 0.004
|
|
504
|
+
0.04033749 0.02328886 0.07450538 0.023
|
|
505
|
+
0.08067499 0.04657773 0.07450538 0.023
|
|
506
|
+
0.12101248 0.06986659 0.07450538 0.023
|
|
507
|
+
0.16134998 0.09315545 0.07450538 0.012
|
|
508
|
+
0.04033749 0.06986659 0.07450538 0.023
|
|
509
|
+
0.08067499 0.09315545 0.07450538 0.047
|
|
510
|
+
0.12101248 0.11644432 0.07450538 0.047
|
|
511
|
+
0.08067499 0.13973318 0.07450538 0.023
|
|
512
|
+
0.12101248 0.16302205 0.07450538 0.023
|
|
513
|
+
0.00000000 0.00000000 0.09934051 0.002
|
|
514
|
+
0.04033749 0.02328886 0.09934051 0.012
|
|
515
|
+
0.08067499 0.04657773 0.09934051 0.012
|
|
516
|
+
0.12101248 0.06986659 0.09934051 0.012
|
|
517
|
+
0.16134998 0.09315545 0.09934051 0.006
|
|
518
|
+
0.04033749 0.06986659 0.09934051 0.012
|
|
519
|
+
0.08067499 0.09315545 0.09934051 0.023
|
|
520
|
+
0.12101248 0.11644432 0.09934051 0.023
|
|
521
|
+
0.08067499 0.13973318 0.09934051 0.012
|
|
522
|
+
0.12101248 0.16302205 0.09934051 0.012
|
|
523
|
+
|
|
524
|
+
k-points in reciprocal lattice and weights: Automatic mesh
|
|
525
|
+
0.00000000 0.00000000 0.00000000 0.002
|
|
526
|
+
0.12500000 0.00000000 0.00000000 0.012
|
|
527
|
+
0.25000000 0.00000000 0.00000000 0.012
|
|
528
|
+
0.37500000 0.00000000 0.00000000 0.012
|
|
529
|
+
0.50000000 0.00000000 0.00000000 0.006
|
|
530
|
+
0.12500000 0.12500000 0.00000000 0.012
|
|
531
|
+
0.25000000 0.12500000 0.00000000 0.023
|
|
532
|
+
0.37500000 0.12500000 0.00000000 0.023
|
|
533
|
+
0.25000000 0.25000000 0.00000000 0.012
|
|
534
|
+
0.37500000 0.25000000 0.00000000 0.012
|
|
535
|
+
0.00000000 0.00000000 0.12500000 0.004
|
|
536
|
+
0.12500000 0.00000000 0.12500000 0.023
|
|
537
|
+
0.25000000 0.00000000 0.12500000 0.023
|
|
538
|
+
0.37500000 0.00000000 0.12500000 0.023
|
|
539
|
+
0.50000000 0.00000000 0.12500000 0.012
|
|
540
|
+
0.12500000 0.12500000 0.12500000 0.023
|
|
541
|
+
0.25000000 0.12500000 0.12500000 0.047
|
|
542
|
+
0.37500000 0.12500000 0.12500000 0.047
|
|
543
|
+
0.25000000 0.25000000 0.12500000 0.023
|
|
544
|
+
0.37500000 0.25000000 0.12500000 0.023
|
|
545
|
+
0.00000000 0.00000000 0.25000000 0.004
|
|
546
|
+
0.12500000 0.00000000 0.25000000 0.023
|
|
547
|
+
0.25000000 0.00000000 0.25000000 0.023
|
|
548
|
+
0.37500000 0.00000000 0.25000000 0.023
|
|
549
|
+
0.50000000 0.00000000 0.25000000 0.012
|
|
550
|
+
0.12500000 0.12500000 0.25000000 0.023
|
|
551
|
+
0.25000000 0.12500000 0.25000000 0.047
|
|
552
|
+
0.37500000 0.12500000 0.25000000 0.047
|
|
553
|
+
0.25000000 0.25000000 0.25000000 0.023
|
|
554
|
+
0.37500000 0.25000000 0.25000000 0.023
|
|
555
|
+
0.00000000 0.00000000 0.37500000 0.004
|
|
556
|
+
0.12500000 0.00000000 0.37500000 0.023
|
|
557
|
+
0.25000000 0.00000000 0.37500000 0.023
|
|
558
|
+
0.37500000 0.00000000 0.37500000 0.023
|
|
559
|
+
0.50000000 0.00000000 0.37500000 0.012
|
|
560
|
+
0.12500000 0.12500000 0.37500000 0.023
|
|
561
|
+
0.25000000 0.12500000 0.37500000 0.047
|
|
562
|
+
0.37500000 0.12500000 0.37500000 0.047
|
|
563
|
+
0.25000000 0.25000000 0.37500000 0.023
|
|
564
|
+
0.37500000 0.25000000 0.37500000 0.023
|
|
565
|
+
0.00000000 0.00000000 0.50000000 0.002
|
|
566
|
+
0.12500000 0.00000000 0.50000000 0.012
|
|
567
|
+
0.25000000 0.00000000 0.50000000 0.012
|
|
568
|
+
0.37500000 0.00000000 0.50000000 0.012
|
|
569
|
+
0.50000000 0.00000000 0.50000000 0.006
|
|
570
|
+
0.12500000 0.12500000 0.50000000 0.012
|
|
571
|
+
0.25000000 0.12500000 0.50000000 0.023
|
|
572
|
+
0.37500000 0.12500000 0.50000000 0.023
|
|
573
|
+
0.25000000 0.25000000 0.50000000 0.012
|
|
574
|
+
0.37500000 0.25000000 0.50000000 0.012
|
|
575
|
+
|
|
576
|
+
position of ions in fractional coordinates (direct lattice)
|
|
577
|
+
0.33333334 0.66666669 0.25000000
|
|
578
|
+
0.66666663 0.33333331 0.75000000
|
|
579
|
+
|
|
580
|
+
position of ions in cartesian coordinates (Angst):
|
|
581
|
+
0.00000000 1.78912414 1.25829831
|
|
582
|
+
1.54942681 0.89456199 3.77489494
|
|
583
|
+
|
|
584
|
+
|
|
585
|
+
|
|
586
|
+
--------------------------------------------------------------------------------------------------------
|
|
587
|
+
|
|
588
|
+
|
|
589
|
+
k-point 1 : 0.00000.00000.0000 plane waves: 1087
|
|
590
|
+
k-point 2 : 0.12500.00000.0000 plane waves: 1068
|
|
591
|
+
k-point 3 : 0.25000.00000.0000 plane waves: 1064
|
|
592
|
+
k-point 4 : 0.37500.00000.0000 plane waves: 1062
|
|
593
|
+
k-point 5 : 0.50000.00000.0000 plane waves: 1076
|
|
594
|
+
k-point 6 : 0.12500.12500.0000 plane waves: 1057
|
|
595
|
+
k-point 7 : 0.25000.12500.0000 plane waves: 1063
|
|
596
|
+
k-point 8 : 0.37500.12500.0000 plane waves: 1063
|
|
597
|
+
k-point 9 : 0.25000.25000.0000 plane waves: 1056
|
|
598
|
+
k-point 10 : 0.37500.25000.0000 plane waves: 1052
|
|
599
|
+
k-point 11 : 0.00000.00000.1250 plane waves: 1093
|
|
600
|
+
k-point 12 : 0.12500.00000.1250 plane waves: 1066
|
|
601
|
+
k-point 13 : 0.25000.00000.1250 plane waves: 1066
|
|
602
|
+
k-point 14 : 0.37500.00000.1250 plane waves: 1058
|
|
603
|
+
k-point 15 : 0.50000.00000.1250 plane waves: 1056
|
|
604
|
+
k-point 16 : 0.12500.12500.1250 plane waves: 1068
|
|
605
|
+
k-point 17 : 0.25000.12500.1250 plane waves: 1058
|
|
606
|
+
k-point 18 : 0.37500.12500.1250 plane waves: 1060
|
|
607
|
+
k-point 19 : 0.25000.25000.1250 plane waves: 1061
|
|
608
|
+
k-point 20 : 0.37500.25000.1250 plane waves: 1060
|
|
609
|
+
k-point 21 : 0.00000.00000.2500 plane waves: 1050
|
|
610
|
+
k-point 22 : 0.12500.00000.2500 plane waves: 1070
|
|
611
|
+
k-point 23 : 0.25000.00000.2500 plane waves: 1065
|
|
612
|
+
k-point 24 : 0.37500.00000.2500 plane waves: 1061
|
|
613
|
+
k-point 25 : 0.50000.00000.2500 plane waves: 1064
|
|
614
|
+
k-point 26 : 0.12500.12500.2500 plane waves: 1068
|
|
615
|
+
k-point 27 : 0.25000.12500.2500 plane waves: 1064
|
|
616
|
+
k-point 28 : 0.37500.12500.2500 plane waves: 1059
|
|
617
|
+
k-point 29 : 0.25000.25000.2500 plane waves: 1057
|
|
618
|
+
k-point 30 : 0.37500.25000.2500 plane waves: 1064
|
|
619
|
+
k-point 31 : 0.00000.00000.3750 plane waves: 1056
|
|
620
|
+
k-point 32 : 0.12500.00000.3750 plane waves: 1069
|
|
621
|
+
k-point 33 : 0.25000.00000.3750 plane waves: 1071
|
|
622
|
+
k-point 34 : 0.37500.00000.3750 plane waves: 1064
|
|
623
|
+
k-point 35 : 0.50000.00000.3750 plane waves: 1060
|
|
624
|
+
k-point 36 : 0.12500.12500.3750 plane waves: 1073
|
|
625
|
+
k-point 37 : 0.25000.12500.3750 plane waves: 1065
|
|
626
|
+
k-point 38 : 0.37500.12500.3750 plane waves: 1060
|
|
627
|
+
k-point 39 : 0.25000.25000.3750 plane waves: 1063
|
|
628
|
+
k-point 40 : 0.37500.25000.3750 plane waves: 1052
|
|
629
|
+
k-point 41 : 0.00000.00000.5000 plane waves: 1050
|
|
630
|
+
k-point 42 : 0.12500.00000.5000 plane waves: 1074
|
|
631
|
+
k-point 43 : 0.25000.00000.5000 plane waves: 1068
|
|
632
|
+
k-point 44 : 0.37500.00000.5000 plane waves: 1068
|
|
633
|
+
k-point 45 : 0.50000.00000.5000 plane waves: 1068
|
|
634
|
+
k-point 46 : 0.12500.12500.5000 plane waves: 1078
|
|
635
|
+
k-point 47 : 0.25000.12500.5000 plane waves: 1064
|
|
636
|
+
k-point 48 : 0.37500.12500.5000 plane waves: 1062
|
|
637
|
+
k-point 49 : 0.25000.25000.5000 plane waves: 1058
|
|
638
|
+
k-point 50 : 0.37500.25000.5000 plane waves: 1056
|
|
639
|
+
|
|
640
|
+
maximum and minimum number of plane-waves per node : 1093 1050
|
|
641
|
+
|
|
642
|
+
maximum number of plane-waves: 1093
|
|
643
|
+
maximum index in each direction:
|
|
644
|
+
IXMAX= 5 IYMAX= 5 IZMAX= 9
|
|
645
|
+
IXMIN= -6 IYMIN= -5 IZMIN= -9
|
|
646
|
+
|
|
647
|
+
NGX is ok and might be reduce to 24
|
|
648
|
+
NGY is ok and might be reduce to 22
|
|
649
|
+
NGZ is ok and might be reduce to 38
|
|
650
|
+
|
|
651
|
+
serial 3D FFT for wavefunctions
|
|
652
|
+
parallel 3D FFT for charge:
|
|
653
|
+
minimum data exchange during FFTs selected (reduces bandwidth)
|
|
654
|
+
|
|
655
|
+
|
|
656
|
+
total amount of memory used by VASP on root node 72904. kBytes
|
|
657
|
+
========================================================================
|
|
658
|
+
|
|
659
|
+
base : 30000. kBytes
|
|
660
|
+
nonlr-proj: 619. kBytes
|
|
661
|
+
fftplans : 4448. kBytes
|
|
662
|
+
grid : 10949. kBytes
|
|
663
|
+
one-center: 32. kBytes
|
|
664
|
+
wavefun : 26856. kBytes
|
|
665
|
+
|
|
666
|
+
Broyden mixing: mesh for mixing (old mesh)
|
|
667
|
+
NGX = 11 NGY = 11 NGZ = 19
|
|
668
|
+
(NGX = 42 NGY = 42 NGZ = 70)
|
|
669
|
+
gives a total of 2299 points
|
|
670
|
+
|
|
671
|
+
initial charge density was supplied:
|
|
672
|
+
charge density of overlapping atoms calculated
|
|
673
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
674
|
+
keeping initial charge density in first step
|
|
675
|
+
|
|
676
|
+
|
|
677
|
+
--------------------------------------------------------------------------------------------------------
|
|
678
|
+
|
|
679
|
+
|
|
680
|
+
Maximum index for non-local projection operator 2351
|
|
681
|
+
Maximum index for augmentation-charges 4844 (set IRDMAX)
|
|
682
|
+
|
|
683
|
+
|
|
684
|
+
--------------------------------------------------------------------------------------------------------
|
|
685
|
+
|
|
686
|
+
|
|
687
|
+
First call to EWALD: gamma= 0.510
|
|
688
|
+
Maximum number of real-space cells 3x 3x 2
|
|
689
|
+
Maximum number of reciprocal cells 3x 3x 4
|
|
690
|
+
|
|
691
|
+
FEWALD: cpu time 0.01: real time 0.00
|
|
692
|
+
|
|
693
|
+
|
|
694
|
+
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
695
|
+
|
|
696
|
+
|
|
697
|
+
POTLOK: cpu time 0.82: real time 0.36
|
|
698
|
+
SETDIJ: cpu time 0.04: real time 0.04
|
|
699
|
+
EDDAV: cpu time 72.32: real time 18.33
|
|
700
|
+
DOS: cpu time 0.03: real time 0.01
|
|
701
|
+
--------------------------------------------
|
|
702
|
+
LOOP: cpu time 73.23: real time 18.73
|
|
703
|
+
|
|
704
|
+
eigenvalue-minimisations : 3855
|
|
705
|
+
total energy-change (2. order) : 0.1849117E+03 (-0.1478111E+04)
|
|
706
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
707
|
+
augmentation part 20.0000000 magnetization 2.0000000
|
|
708
|
+
|
|
709
|
+
Free energy of the ion-electron system (eV)
|
|
710
|
+
---------------------------------------------------
|
|
711
|
+
alpha Z PSCENC = 69.31293789
|
|
712
|
+
Ewald energy TEWEN = -1509.13070037
|
|
713
|
+
-1/2 Hartree DENC = -1213.20770494
|
|
714
|
+
-exchange EXHF = 0.00000000
|
|
715
|
+
-V(xc)+E(xc) XCENC = 131.58498533
|
|
716
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
717
|
+
entropy T*S EENTRO = -0.00515807
|
|
718
|
+
eigenvalues EBANDS = -572.42452749
|
|
719
|
+
atomic energy EATOM = 3456.66979631
|
|
720
|
+
---------------------------------------------------
|
|
721
|
+
free energy TOTEN = 184.91169990 eV
|
|
722
|
+
|
|
723
|
+
energy without entropy = 184.91685798 energy(sigma->0) = 184.91427894
|
|
724
|
+
|
|
725
|
+
|
|
726
|
+
--------------------------------------------------------------------------------------------------------
|
|
727
|
+
|
|
728
|
+
|
|
729
|
+
|
|
730
|
+
|
|
731
|
+
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
732
|
+
|
|
733
|
+
|
|
734
|
+
EDDAV: cpu time 68.33: real time 17.38
|
|
735
|
+
DOS: cpu time 0.03: real time 0.01
|
|
736
|
+
--------------------------------------------
|
|
737
|
+
LOOP: cpu time 68.38: real time 17.39
|
|
738
|
+
|
|
739
|
+
eigenvalue-minimisations : 3595
|
|
740
|
+
total energy-change (2. order) :-0.1634378E+03 (-0.1612268E+03)
|
|
741
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
742
|
+
augmentation part 20.0000000 magnetization 2.0000000
|
|
743
|
+
|
|
744
|
+
Free energy of the ion-electron system (eV)
|
|
745
|
+
---------------------------------------------------
|
|
746
|
+
alpha Z PSCENC = 69.31293789
|
|
747
|
+
Ewald energy TEWEN = -1509.13070037
|
|
748
|
+
-1/2 Hartree DENC = -1213.20770494
|
|
749
|
+
-exchange EXHF = 0.00000000
|
|
750
|
+
-V(xc)+E(xc) XCENC = 131.58498533
|
|
751
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
752
|
+
entropy T*S EENTRO = -0.00158153
|
|
753
|
+
eigenvalues EBANDS = -735.86594558
|
|
754
|
+
atomic energy EATOM = 3456.66979631
|
|
755
|
+
---------------------------------------------------
|
|
756
|
+
free energy TOTEN = 21.47385836 eV
|
|
757
|
+
|
|
758
|
+
energy without entropy = 21.47543988 energy(sigma->0) = 21.47464912
|
|
759
|
+
|
|
760
|
+
|
|
761
|
+
--------------------------------------------------------------------------------------------------------
|
|
762
|
+
|
|
763
|
+
|
|
764
|
+
|
|
765
|
+
|
|
766
|
+
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
767
|
+
|
|
768
|
+
|
|
769
|
+
EDDAV: cpu time 99.65: real time 25.36
|
|
770
|
+
DOS: cpu time 0.03: real time 0.01
|
|
771
|
+
--------------------------------------------
|
|
772
|
+
LOOP: cpu time 99.71: real time 25.38
|
|
773
|
+
|
|
774
|
+
eigenvalue-minimisations : 5698
|
|
775
|
+
total energy-change (2. order) :-0.2281979E+02 (-0.2268717E+02)
|
|
776
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
777
|
+
augmentation part 20.0000000 magnetization 2.0000000
|
|
778
|
+
|
|
779
|
+
Free energy of the ion-electron system (eV)
|
|
780
|
+
---------------------------------------------------
|
|
781
|
+
alpha Z PSCENC = 69.31293789
|
|
782
|
+
Ewald energy TEWEN = -1509.13070037
|
|
783
|
+
-1/2 Hartree DENC = -1213.20770494
|
|
784
|
+
-exchange EXHF = 0.00000000
|
|
785
|
+
-V(xc)+E(xc) XCENC = 131.58498533
|
|
786
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
787
|
+
entropy T*S EENTRO = -0.00231857
|
|
788
|
+
eigenvalues EBANDS = -758.68499572
|
|
789
|
+
atomic energy EATOM = 3456.66979631
|
|
790
|
+
---------------------------------------------------
|
|
791
|
+
free energy TOTEN = -1.34592883 eV
|
|
792
|
+
|
|
793
|
+
energy without entropy = -1.34361026 energy(sigma->0) = -1.34476955
|
|
794
|
+
|
|
795
|
+
|
|
796
|
+
--------------------------------------------------------------------------------------------------------
|
|
797
|
+
|
|
798
|
+
|
|
799
|
+
|
|
800
|
+
|
|
801
|
+
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
802
|
+
|
|
803
|
+
|
|
804
|
+
EDDAV: cpu time 61.09: real time 15.54
|
|
805
|
+
DOS: cpu time 0.03: real time 0.01
|
|
806
|
+
--------------------------------------------
|
|
807
|
+
LOOP: cpu time 61.14: real time 15.55
|
|
808
|
+
|
|
809
|
+
eigenvalue-minimisations : 3098
|
|
810
|
+
total energy-change (2. order) :-0.9146736E+00 (-0.9138919E+00)
|
|
811
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
812
|
+
augmentation part 20.0000000 magnetization 2.0000000
|
|
813
|
+
|
|
814
|
+
Free energy of the ion-electron system (eV)
|
|
815
|
+
---------------------------------------------------
|
|
816
|
+
alpha Z PSCENC = 69.31293789
|
|
817
|
+
Ewald energy TEWEN = -1509.13070037
|
|
818
|
+
-1/2 Hartree DENC = -1213.20770494
|
|
819
|
+
-exchange EXHF = 0.00000000
|
|
820
|
+
-V(xc)+E(xc) XCENC = 131.58498533
|
|
821
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
822
|
+
entropy T*S EENTRO = -0.00359661
|
|
823
|
+
eigenvalues EBANDS = -759.59839124
|
|
824
|
+
atomic energy EATOM = 3456.66979631
|
|
825
|
+
---------------------------------------------------
|
|
826
|
+
free energy TOTEN = -2.26060239 eV
|
|
827
|
+
|
|
828
|
+
energy without entropy = -2.25700578 energy(sigma->0) = -2.25880409
|
|
829
|
+
|
|
830
|
+
|
|
831
|
+
--------------------------------------------------------------------------------------------------------
|
|
832
|
+
|
|
833
|
+
|
|
834
|
+
|
|
835
|
+
|
|
836
|
+
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
837
|
+
|
|
838
|
+
|
|
839
|
+
EDDAV: cpu time 85.92: real time 21.82
|
|
840
|
+
DOS: cpu time 0.02: real time 0.01
|
|
841
|
+
CHARGE: cpu time 1.67: real time 1.35
|
|
842
|
+
MIXING: cpu time 0.00: real time 0.01
|
|
843
|
+
--------------------------------------------
|
|
844
|
+
LOOP: cpu time 87.64: real time 23.19
|
|
845
|
+
|
|
846
|
+
eigenvalue-minimisations : 4771
|
|
847
|
+
total energy-change (2. order) :-0.2414754E-01 (-0.2414680E-01)
|
|
848
|
+
number of electron 19.9999955 magnetization 0.1190938
|
|
849
|
+
augmentation part 7.2264963 magnetization 0.0298736
|
|
850
|
+
|
|
851
|
+
Broyden mixing:
|
|
852
|
+
rms(total) = 0.14467E+01 rms(broyden)= 0.14448E+01
|
|
853
|
+
rms(prec ) = 0.14787E+01
|
|
854
|
+
weight for this iteration 100.00
|
|
855
|
+
|
|
856
|
+
Free energy of the ion-electron system (eV)
|
|
857
|
+
---------------------------------------------------
|
|
858
|
+
alpha Z PSCENC = 69.31293789
|
|
859
|
+
Ewald energy TEWEN = -1509.13070037
|
|
860
|
+
-1/2 Hartree DENC = -1213.20770494
|
|
861
|
+
-exchange EXHF = 0.00000000
|
|
862
|
+
-V(xc)+E(xc) XCENC = 131.58498533
|
|
863
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
864
|
+
entropy T*S EENTRO = -0.00361813
|
|
865
|
+
eigenvalues EBANDS = -759.62251726
|
|
866
|
+
atomic energy EATOM = 3456.66979631
|
|
867
|
+
---------------------------------------------------
|
|
868
|
+
free energy TOTEN = -2.28474994 eV
|
|
869
|
+
|
|
870
|
+
energy without entropy = -2.28113180 energy(sigma->0) = -2.28294087
|
|
871
|
+
|
|
872
|
+
|
|
873
|
+
--------------------------------------------------------------------------------------------------------
|
|
874
|
+
|
|
875
|
+
|
|
876
|
+
|
|
877
|
+
|
|
878
|
+
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
879
|
+
|
|
880
|
+
|
|
881
|
+
POTLOK: cpu time 0.31: real time 0.31
|
|
882
|
+
SETDIJ: cpu time 0.02: real time 0.03
|
|
883
|
+
EDDAV: cpu time 76.20: real time 19.40
|
|
884
|
+
DOS: cpu time 0.03: real time 0.01
|
|
885
|
+
CHARGE: cpu time 1.56: real time 1.54
|
|
886
|
+
MIXING: cpu time 0.00: real time 0.01
|
|
887
|
+
--------------------------------------------
|
|
888
|
+
LOOP: cpu time 78.13: real time 21.29
|
|
889
|
+
|
|
890
|
+
eigenvalue-minimisations : 4058
|
|
891
|
+
total energy-change (2. order) :-0.5302503E+00 (-0.4079199E-01)
|
|
892
|
+
number of electron 19.9999956 magnetization 0.0859080
|
|
893
|
+
augmentation part 7.2187123 magnetization 0.0013694
|
|
894
|
+
|
|
895
|
+
Broyden mixing:
|
|
896
|
+
rms(total) = 0.63580E+00 rms(broyden)= 0.63564E+00
|
|
897
|
+
rms(prec ) = 0.66254E+00
|
|
898
|
+
weight for this iteration 100.00
|
|
899
|
+
|
|
900
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
901
|
+
average eigenvalue GAMMA= 0.7023
|
|
902
|
+
0.7023
|
|
903
|
+
|
|
904
|
+
Free energy of the ion-electron system (eV)
|
|
905
|
+
---------------------------------------------------
|
|
906
|
+
alpha Z PSCENC = 69.31293789
|
|
907
|
+
Ewald energy TEWEN = -1509.13070037
|
|
908
|
+
-1/2 Hartree DENC = -1202.18647327
|
|
909
|
+
-exchange EXHF = 0.00000000
|
|
910
|
+
-V(xc)+E(xc) XCENC = 130.95278318
|
|
911
|
+
PAW double counting = 2319.21089180 -2504.39821024
|
|
912
|
+
entropy T*S EENTRO = -0.00373291
|
|
913
|
+
eigenvalues EBANDS = -763.24229265
|
|
914
|
+
atomic energy EATOM = 3456.66979631
|
|
915
|
+
---------------------------------------------------
|
|
916
|
+
free energy TOTEN = -2.81500027 eV
|
|
917
|
+
|
|
918
|
+
energy without entropy = -2.81126736 energy(sigma->0) = -2.81313382
|
|
919
|
+
|
|
920
|
+
|
|
921
|
+
--------------------------------------------------------------------------------------------------------
|
|
922
|
+
|
|
923
|
+
|
|
924
|
+
|
|
925
|
+
|
|
926
|
+
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
927
|
+
|
|
928
|
+
|
|
929
|
+
POTLOK: cpu time 0.31: real time 0.31
|
|
930
|
+
SETDIJ: cpu time 0.02: real time 0.03
|
|
931
|
+
EDDAV: cpu time 62.69: real time 15.92
|
|
932
|
+
DOS: cpu time 0.02: real time 0.01
|
|
933
|
+
CHARGE: cpu time 1.48: real time 1.48
|
|
934
|
+
MIXING: cpu time 0.00: real time 0.01
|
|
935
|
+
--------------------------------------------
|
|
936
|
+
LOOP: cpu time 64.53: real time 17.76
|
|
937
|
+
|
|
938
|
+
eigenvalue-minimisations : 3154
|
|
939
|
+
total energy-change (2. order) :-0.1966426E+00 (-0.8598517E-02)
|
|
940
|
+
number of electron 19.9999956 magnetization -0.0346512
|
|
941
|
+
augmentation part 7.2151247 magnetization -0.0415791
|
|
942
|
+
|
|
943
|
+
Broyden mixing:
|
|
944
|
+
rms(total) = 0.15702E+00 rms(broyden)= 0.15698E+00
|
|
945
|
+
rms(prec ) = 0.20587E+00
|
|
946
|
+
weight for this iteration 100.00
|
|
947
|
+
|
|
948
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
949
|
+
average eigenvalue GAMMA= 1.0191
|
|
950
|
+
1.3486 0.6895
|
|
951
|
+
|
|
952
|
+
Free energy of the ion-electron system (eV)
|
|
953
|
+
---------------------------------------------------
|
|
954
|
+
alpha Z PSCENC = 69.31293789
|
|
955
|
+
Ewald energy TEWEN = -1509.13070037
|
|
956
|
+
-1/2 Hartree DENC = -1197.50304349
|
|
957
|
+
-exchange EXHF = 0.00000000
|
|
958
|
+
-V(xc)+E(xc) XCENC = 130.68213120
|
|
959
|
+
PAW double counting = 2294.41987622 -2482.77349691
|
|
960
|
+
entropy T*S EENTRO = -0.00264297
|
|
961
|
+
eigenvalues EBANDS = -764.68650077
|
|
962
|
+
atomic energy EATOM = 3456.66979631
|
|
963
|
+
---------------------------------------------------
|
|
964
|
+
free energy TOTEN = -3.01164291 eV
|
|
965
|
+
|
|
966
|
+
energy without entropy = -3.00899993 energy(sigma->0) = -3.01032142
|
|
967
|
+
|
|
968
|
+
|
|
969
|
+
--------------------------------------------------------------------------------------------------------
|
|
970
|
+
|
|
971
|
+
|
|
972
|
+
|
|
973
|
+
|
|
974
|
+
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
975
|
+
|
|
976
|
+
|
|
977
|
+
POTLOK: cpu time 0.31: real time 0.31
|
|
978
|
+
SETDIJ: cpu time 0.02: real time 0.03
|
|
979
|
+
EDDAV: cpu time 64.85: real time 16.51
|
|
980
|
+
DOS: cpu time 0.03: real time 0.01
|
|
981
|
+
CHARGE: cpu time 1.68: real time 1.50
|
|
982
|
+
MIXING: cpu time 0.00: real time 0.01
|
|
983
|
+
--------------------------------------------
|
|
984
|
+
LOOP: cpu time 66.90: real time 18.36
|
|
985
|
+
|
|
986
|
+
eigenvalue-minimisations : 3301
|
|
987
|
+
total energy-change (2. order) : 0.1855366E-02 (-0.1852424E-02)
|
|
988
|
+
number of electron 19.9999956 magnetization -0.0342307
|
|
989
|
+
augmentation part 7.2094654 magnetization -0.0134992
|
|
990
|
+
|
|
991
|
+
Broyden mixing:
|
|
992
|
+
rms(total) = 0.50079E-01 rms(broyden)= 0.50065E-01
|
|
993
|
+
rms(prec ) = 0.60791E-01
|
|
994
|
+
weight for this iteration 100.00
|
|
995
|
+
|
|
996
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
997
|
+
average eigenvalue GAMMA= 1.1654
|
|
998
|
+
2.0332 0.7916 0.6715
|
|
999
|
+
|
|
1000
|
+
Free energy of the ion-electron system (eV)
|
|
1001
|
+
---------------------------------------------------
|
|
1002
|
+
alpha Z PSCENC = 69.31293789
|
|
1003
|
+
Ewald energy TEWEN = -1509.13070037
|
|
1004
|
+
-1/2 Hartree DENC = -1188.73756106
|
|
1005
|
+
-exchange EXHF = 0.00000000
|
|
1006
|
+
-V(xc)+E(xc) XCENC = 130.36487908
|
|
1007
|
+
PAW double counting = 2249.63228800 -2443.84408744
|
|
1008
|
+
entropy T*S EENTRO = -0.00252793
|
|
1009
|
+
eigenvalues EBANDS = -767.27481203
|
|
1010
|
+
atomic energy EATOM = 3456.66979631
|
|
1011
|
+
---------------------------------------------------
|
|
1012
|
+
free energy TOTEN = -3.00978754 eV
|
|
1013
|
+
|
|
1014
|
+
energy without entropy = -3.00725961 energy(sigma->0) = -3.00852358
|
|
1015
|
+
|
|
1016
|
+
|
|
1017
|
+
--------------------------------------------------------------------------------------------------------
|
|
1018
|
+
|
|
1019
|
+
|
|
1020
|
+
|
|
1021
|
+
|
|
1022
|
+
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
1023
|
+
|
|
1024
|
+
|
|
1025
|
+
POTLOK: cpu time 0.31: real time 0.31
|
|
1026
|
+
SETDIJ: cpu time 0.02: real time 0.03
|
|
1027
|
+
EDDAV: cpu time 71.70: real time 18.22
|
|
1028
|
+
DOS: cpu time 0.02: real time 0.01
|
|
1029
|
+
CHARGE: cpu time 1.79: real time 1.44
|
|
1030
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
1031
|
+
--------------------------------------------
|
|
1032
|
+
LOOP: cpu time 73.86: real time 20.09
|
|
1033
|
+
|
|
1034
|
+
eigenvalue-minimisations : 3763
|
|
1035
|
+
total energy-change (2. order) :-0.4654601E-02 (-0.3144485E-03)
|
|
1036
|
+
number of electron 19.9999956 magnetization -0.0029324
|
|
1037
|
+
augmentation part 7.2060414 magnetization -0.0018037
|
|
1038
|
+
|
|
1039
|
+
Broyden mixing:
|
|
1040
|
+
rms(total) = 0.10751E-01 rms(broyden)= 0.10688E-01
|
|
1041
|
+
rms(prec ) = 0.14552E-01
|
|
1042
|
+
weight for this iteration 100.00
|
|
1043
|
+
|
|
1044
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
1045
|
+
average eigenvalue GAMMA= 1.2022
|
|
1046
|
+
2.3530 1.0716 0.6717 0.7126
|
|
1047
|
+
|
|
1048
|
+
Free energy of the ion-electron system (eV)
|
|
1049
|
+
---------------------------------------------------
|
|
1050
|
+
alpha Z PSCENC = 69.31293789
|
|
1051
|
+
Ewald energy TEWEN = -1509.13070037
|
|
1052
|
+
-1/2 Hartree DENC = -1186.40100443
|
|
1053
|
+
-exchange EXHF = 0.00000000
|
|
1054
|
+
-V(xc)+E(xc) XCENC = 130.28498359
|
|
1055
|
+
PAW double counting = 2239.18644048 -2434.88425069
|
|
1056
|
+
entropy T*S EENTRO = -0.00222950
|
|
1057
|
+
eigenvalues EBANDS = -768.05041541
|
|
1058
|
+
atomic energy EATOM = 3456.66979631
|
|
1059
|
+
---------------------------------------------------
|
|
1060
|
+
free energy TOTEN = -3.01444214 eV
|
|
1061
|
+
|
|
1062
|
+
energy without entropy = -3.01221264 energy(sigma->0) = -3.01332739
|
|
1063
|
+
|
|
1064
|
+
|
|
1065
|
+
--------------------------------------------------------------------------------------------------------
|
|
1066
|
+
|
|
1067
|
+
|
|
1068
|
+
|
|
1069
|
+
|
|
1070
|
+
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
1071
|
+
|
|
1072
|
+
|
|
1073
|
+
POTLOK: cpu time 0.36: real time 0.36
|
|
1074
|
+
SETDIJ: cpu time 0.04: real time 0.04
|
|
1075
|
+
EDDAV: cpu time 72.88: real time 18.59
|
|
1076
|
+
DOS: cpu time 0.03: real time 0.01
|
|
1077
|
+
CHARGE: cpu time 1.60: real time 1.38
|
|
1078
|
+
MIXING: cpu time 0.00: real time 0.01
|
|
1079
|
+
--------------------------------------------
|
|
1080
|
+
LOOP: cpu time 74.91: real time 20.38
|
|
1081
|
+
|
|
1082
|
+
eigenvalue-minimisations : 3840
|
|
1083
|
+
total energy-change (2. order) :-0.3286451E-03 (-0.6836854E-04)
|
|
1084
|
+
number of electron 19.9999956 magnetization 0.0026349
|
|
1085
|
+
augmentation part 7.2037480 magnetization 0.0040183
|
|
1086
|
+
|
|
1087
|
+
Broyden mixing:
|
|
1088
|
+
rms(total) = 0.43979E-02 rms(broyden)= 0.43663E-02
|
|
1089
|
+
rms(prec ) = 0.66205E-02
|
|
1090
|
+
weight for this iteration 100.00
|
|
1091
|
+
|
|
1092
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
1093
|
+
average eigenvalue GAMMA= 1.1525
|
|
1094
|
+
2.3338 1.1845 0.8600 0.7065 0.6776
|
|
1095
|
+
|
|
1096
|
+
Free energy of the ion-electron system (eV)
|
|
1097
|
+
---------------------------------------------------
|
|
1098
|
+
alpha Z PSCENC = 69.31293789
|
|
1099
|
+
Ewald energy TEWEN = -1509.13070037
|
|
1100
|
+
-1/2 Hartree DENC = -1185.96497063
|
|
1101
|
+
-exchange EXHF = 0.00000000
|
|
1102
|
+
-V(xc)+E(xc) XCENC = 130.27354108
|
|
1103
|
+
PAW double counting = 2238.28152512 -2434.19255529
|
|
1104
|
+
entropy T*S EENTRO = -0.00221911
|
|
1105
|
+
eigenvalues EBANDS = -768.26212577
|
|
1106
|
+
atomic energy EATOM = 3456.66979631
|
|
1107
|
+
---------------------------------------------------
|
|
1108
|
+
free energy TOTEN = -3.01477079 eV
|
|
1109
|
+
|
|
1110
|
+
energy without entropy = -3.01255168 energy(sigma->0) = -3.01366123
|
|
1111
|
+
|
|
1112
|
+
|
|
1113
|
+
--------------------------------------------------------------------------------------------------------
|
|
1114
|
+
|
|
1115
|
+
|
|
1116
|
+
|
|
1117
|
+
|
|
1118
|
+
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
1119
|
+
|
|
1120
|
+
|
|
1121
|
+
POTLOK: cpu time 0.31: real time 0.31
|
|
1122
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
1123
|
+
EDDAV: cpu time 68.57: real time 17.44
|
|
1124
|
+
DOS: cpu time 0.03: real time 0.01
|
|
1125
|
+
CHARGE: cpu time 1.81: real time 1.48
|
|
1126
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
1127
|
+
--------------------------------------------
|
|
1128
|
+
LOOP: cpu time 70.76: real time 19.28
|
|
1129
|
+
|
|
1130
|
+
eigenvalue-minimisations : 3546
|
|
1131
|
+
total energy-change (2. order) :-0.1637645E-04 (-0.1486553E-04)
|
|
1132
|
+
number of electron 19.9999956 magnetization 0.0013853
|
|
1133
|
+
augmentation part 7.2030863 magnetization 0.0003533
|
|
1134
|
+
|
|
1135
|
+
Broyden mixing:
|
|
1136
|
+
rms(total) = 0.21241E-02 rms(broyden)= 0.21071E-02
|
|
1137
|
+
rms(prec ) = 0.33290E-02
|
|
1138
|
+
weight for this iteration 100.00
|
|
1139
|
+
|
|
1140
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
1141
|
+
average eigenvalue GAMMA= 1.1260
|
|
1142
|
+
2.3051 1.3465 0.9258 0.6771 0.7195 0.7822
|
|
1143
|
+
|
|
1144
|
+
Free energy of the ion-electron system (eV)
|
|
1145
|
+
---------------------------------------------------
|
|
1146
|
+
alpha Z PSCENC = 69.31293789
|
|
1147
|
+
Ewald energy TEWEN = -1509.13070037
|
|
1148
|
+
-1/2 Hartree DENC = -1185.94941634
|
|
1149
|
+
-exchange EXHF = 0.00000000
|
|
1150
|
+
-V(xc)+E(xc) XCENC = 130.27629409
|
|
1151
|
+
PAW double counting = 2239.39111349 -2435.24169053
|
|
1152
|
+
entropy T*S EENTRO = -0.00221765
|
|
1153
|
+
eigenvalues EBANDS = -768.34090405
|
|
1154
|
+
atomic energy EATOM = 3456.66979631
|
|
1155
|
+
---------------------------------------------------
|
|
1156
|
+
free energy TOTEN = -3.01478716 eV
|
|
1157
|
+
|
|
1158
|
+
energy without entropy = -3.01256952 energy(sigma->0) = -3.01367834
|
|
1159
|
+
|
|
1160
|
+
|
|
1161
|
+
--------------------------------------------------------------------------------------------------------
|
|
1162
|
+
|
|
1163
|
+
|
|
1164
|
+
|
|
1165
|
+
|
|
1166
|
+
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
1167
|
+
|
|
1168
|
+
|
|
1169
|
+
POTLOK: cpu time 0.31: real time 0.31
|
|
1170
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
1171
|
+
EDDAV: cpu time 53.90: real time 13.71
|
|
1172
|
+
DOS: cpu time 0.03: real time 0.01
|
|
1173
|
+
CHARGE: cpu time 1.96: real time 1.45
|
|
1174
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
1175
|
+
--------------------------------------------
|
|
1176
|
+
LOOP: cpu time 56.24: real time 15.51
|
|
1177
|
+
|
|
1178
|
+
eigenvalue-minimisations : 2557
|
|
1179
|
+
total energy-change (2. order) :-0.1145535E-04 (-0.4690842E-05)
|
|
1180
|
+
number of electron 19.9999956 magnetization 0.0001259
|
|
1181
|
+
augmentation part 7.2026653 magnetization 0.0002981
|
|
1182
|
+
|
|
1183
|
+
Broyden mixing:
|
|
1184
|
+
rms(total) = 0.13588E-02 rms(broyden)= 0.13534E-02
|
|
1185
|
+
rms(prec ) = 0.14785E-02
|
|
1186
|
+
weight for this iteration 100.00
|
|
1187
|
+
|
|
1188
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
1189
|
+
average eigenvalue GAMMA= 1.3017
|
|
1190
|
+
2.5647 2.5647 1.1803 0.8098 0.6878 0.6878 0.6167
|
|
1191
|
+
|
|
1192
|
+
Free energy of the ion-electron system (eV)
|
|
1193
|
+
---------------------------------------------------
|
|
1194
|
+
alpha Z PSCENC = 69.31293789
|
|
1195
|
+
Ewald energy TEWEN = -1509.13070037
|
|
1196
|
+
-1/2 Hartree DENC = -1185.87707974
|
|
1197
|
+
-exchange EXHF = 0.00000000
|
|
1198
|
+
-V(xc)+E(xc) XCENC = 130.27613170
|
|
1199
|
+
PAW double counting = 2239.95223216 -2435.79246234
|
|
1200
|
+
entropy T*S EENTRO = -0.00221645
|
|
1201
|
+
eigenvalues EBANDS = -768.42343778
|
|
1202
|
+
atomic energy EATOM = 3456.66979631
|
|
1203
|
+
---------------------------------------------------
|
|
1204
|
+
free energy TOTEN = -3.01479862 eV
|
|
1205
|
+
|
|
1206
|
+
energy without entropy = -3.01258217 energy(sigma->0) = -3.01369040
|
|
1207
|
+
|
|
1208
|
+
|
|
1209
|
+
--------------------------------------------------------------------------------------------------------
|
|
1210
|
+
|
|
1211
|
+
|
|
1212
|
+
|
|
1213
|
+
|
|
1214
|
+
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
1215
|
+
|
|
1216
|
+
|
|
1217
|
+
POTLOK: cpu time 0.31: real time 0.31
|
|
1218
|
+
SETDIJ: cpu time 0.02: real time 0.03
|
|
1219
|
+
EDDAV: cpu time 47.79: real time 12.14
|
|
1220
|
+
DOS: cpu time 0.02: real time 0.01
|
|
1221
|
+
CHARGE: cpu time 1.56: real time 1.49
|
|
1222
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
1223
|
+
--------------------------------------------
|
|
1224
|
+
LOOP: cpu time 49.72: real time 13.99
|
|
1225
|
+
|
|
1226
|
+
eigenvalue-minimisations : 2137
|
|
1227
|
+
total energy-change (2. order) :-0.1416402E-04 (-0.6007901E-06)
|
|
1228
|
+
number of electron 19.9999956 magnetization 0.0000410
|
|
1229
|
+
augmentation part 7.2025586 magnetization 0.0000374
|
|
1230
|
+
|
|
1231
|
+
Broyden mixing:
|
|
1232
|
+
rms(total) = 0.14719E-03 rms(broyden)= 0.14315E-03
|
|
1233
|
+
rms(prec ) = 0.17036E-03
|
|
1234
|
+
weight for this iteration 100.00
|
|
1235
|
+
|
|
1236
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
1237
|
+
average eigenvalue GAMMA= 1.2586
|
|
1238
|
+
2.5928 2.5928 1.1858 0.9186 0.7931 0.6846 0.6846 0.6167
|
|
1239
|
+
|
|
1240
|
+
Free energy of the ion-electron system (eV)
|
|
1241
|
+
---------------------------------------------------
|
|
1242
|
+
alpha Z PSCENC = 69.31293789
|
|
1243
|
+
Ewald energy TEWEN = -1509.13070037
|
|
1244
|
+
-1/2 Hartree DENC = -1185.85026630
|
|
1245
|
+
-exchange EXHF = 0.00000000
|
|
1246
|
+
-V(xc)+E(xc) XCENC = 130.27581988
|
|
1247
|
+
PAW double counting = 2240.06858047 -2435.90933751
|
|
1248
|
+
entropy T*S EENTRO = -0.00221611
|
|
1249
|
+
eigenvalues EBANDS = -768.44942704
|
|
1250
|
+
atomic energy EATOM = 3456.66979631
|
|
1251
|
+
---------------------------------------------------
|
|
1252
|
+
free energy TOTEN = -3.01481278 eV
|
|
1253
|
+
|
|
1254
|
+
energy without entropy = -3.01259668 energy(sigma->0) = -3.01370473
|
|
1255
|
+
|
|
1256
|
+
|
|
1257
|
+
--------------------------------------------------------------------------------------------------------
|
|
1258
|
+
|
|
1259
|
+
|
|
1260
|
+
|
|
1261
|
+
|
|
1262
|
+
----------------------------------------- Iteration 1( 14) ---------------------------------------
|
|
1263
|
+
|
|
1264
|
+
|
|
1265
|
+
POTLOK: cpu time 0.31: real time 0.31
|
|
1266
|
+
SETDIJ: cpu time 0.02: real time 0.03
|
|
1267
|
+
EDDAV: cpu time 39.90: real time 10.16
|
|
1268
|
+
DOS: cpu time 0.03: real time 0.01
|
|
1269
|
+
--------------------------------------------
|
|
1270
|
+
LOOP: cpu time 40.27: real time 10.51
|
|
1271
|
+
|
|
1272
|
+
eigenvalue-minimisations : 1612
|
|
1273
|
+
total energy-change (2. order) : 0.1393331E-05 (-0.7584117E-07)
|
|
1274
|
+
number of electron 19.9999956 magnetization 0.0000410
|
|
1275
|
+
augmentation part 7.2025586 magnetization 0.0000374
|
|
1276
|
+
|
|
1277
|
+
Free energy of the ion-electron system (eV)
|
|
1278
|
+
---------------------------------------------------
|
|
1279
|
+
alpha Z PSCENC = 69.31293789
|
|
1280
|
+
Ewald energy TEWEN = -1509.13070037
|
|
1281
|
+
-1/2 Hartree DENC = -1185.84361987
|
|
1282
|
+
-exchange EXHF = 0.00000000
|
|
1283
|
+
-V(xc)+E(xc) XCENC = 130.27558271
|
|
1284
|
+
PAW double counting = 2240.03693250 -2435.88061035
|
|
1285
|
+
entropy T*S EENTRO = -0.00221610
|
|
1286
|
+
eigenvalues EBANDS = -768.45291410
|
|
1287
|
+
atomic energy EATOM = 3456.66979631
|
|
1288
|
+
---------------------------------------------------
|
|
1289
|
+
free energy TOTEN = -3.01481139 eV
|
|
1290
|
+
|
|
1291
|
+
energy without entropy = -3.01259529 energy(sigma->0) = -3.01370334
|
|
1292
|
+
|
|
1293
|
+
|
|
1294
|
+
--------------------------------------------------------------------------------------------------------
|
|
1295
|
+
|
|
1296
|
+
|
|
1297
|
+
|
|
1298
|
+
|
|
1299
|
+
average (electrostatic) potential at core
|
|
1300
|
+
the test charge radii are 0.7298
|
|
1301
|
+
(the norm of the test charge is 1.0000)
|
|
1302
|
+
1 -46.9727 2 -46.9727
|
|
1303
|
+
|
|
1304
|
+
|
|
1305
|
+
|
|
1306
|
+
E-fermi : 3.0037 XC(G=0): -9.0603 alpha+bet : -7.8371
|
|
1307
|
+
|
|
1308
|
+
|
|
1309
|
+
spin component 1
|
|
1310
|
+
|
|
1311
|
+
k-point 1 : 0.0000 0.0000 0.0000
|
|
1312
|
+
band No. band energies occupation
|
|
1313
|
+
1 -72.9528 1.00000
|
|
1314
|
+
2 -72.9501 1.00000
|
|
1315
|
+
3 -39.7512 1.00000
|
|
1316
|
+
4 -39.7070 1.00000
|
|
1317
|
+
5 -39.7070 1.00000
|
|
1318
|
+
6 -39.7041 1.00000
|
|
1319
|
+
7 -39.7000 1.00000
|
|
1320
|
+
8 -39.7000 1.00000
|
|
1321
|
+
9 -4.4356 1.00000
|
|
1322
|
+
10 1.0580 1.00000
|
|
1323
|
+
11 1.6642 1.00000
|
|
1324
|
+
12 14.3772 0.00000
|
|
1325
|
+
13 14.3773 0.00000
|
|
1326
|
+
14 14.6901 0.00000
|
|
1327
|
+
15 14.6901 0.00000
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|
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1779
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1800
|
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1814
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|
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1815
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1833
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1835
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1836
|
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|
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|
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|
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1850
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|
|
1851
|
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|
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|
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1853
|
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1854
|
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|
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|
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|
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1859
|
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|
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1860
|
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|
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1861
|
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1862
|
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|
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|
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|
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|
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1865
|
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|
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1866
|
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|
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|
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|
|
1868
|
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|
|
1869
|
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|
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1870
|
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|
|
1871
|
+
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|
|
1872
|
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1873
|
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1874
|
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1875
|
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|
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1876
|
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|
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1877
|
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|
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1878
|
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|
|
1879
|
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|
|
1880
|
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|
|
1881
|
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|
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1882
|
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|
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|
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|
|
1884
|
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|
|
1885
|
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|
|
1886
|
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|
|
1887
|
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|
|
1888
|
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|
|
1889
|
+
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|
|
1890
|
+
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|
|
1891
|
+
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|
|
1892
|
+
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|
|
1893
|
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|
|
1894
|
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|
|
1895
|
+
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|
|
1896
|
+
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|
|
1897
|
+
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|
|
1898
|
+
10 -0.8702 1.00000
|
|
1899
|
+
11 6.9823 0.00000
|
|
1900
|
+
12 8.0172 0.00000
|
|
1901
|
+
13 8.8567 0.00000
|
|
1902
|
+
14 11.2817 0.00000
|
|
1903
|
+
15 12.0177 0.00000
|
|
1904
|
+
|
|
1905
|
+
k-point 34 : 0.3750 0.0000 0.3750
|
|
1906
|
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band No. band energies occupation
|
|
1907
|
+
1 -72.9450 1.00000
|
|
1908
|
+
2 -72.9433 1.00000
|
|
1909
|
+
3 -39.7412 1.00000
|
|
1910
|
+
4 -39.7369 1.00000
|
|
1911
|
+
5 -39.7196 1.00000
|
|
1912
|
+
6 -39.7130 1.00000
|
|
1913
|
+
7 -39.7119 1.00000
|
|
1914
|
+
8 -39.7080 1.00000
|
|
1915
|
+
9 -0.7295 1.00000
|
|
1916
|
+
10 0.6713 1.00000
|
|
1917
|
+
11 4.2524 0.00000
|
|
1918
|
+
12 5.5957 0.00000
|
|
1919
|
+
13 8.9094 0.00000
|
|
1920
|
+
14 11.2171 0.00000
|
|
1921
|
+
15 11.5276 0.00000
|
|
1922
|
+
|
|
1923
|
+
k-point 35 : 0.5000 0.0000 0.3750
|
|
1924
|
+
band No. band energies occupation
|
|
1925
|
+
1 -72.9446 1.00000
|
|
1926
|
+
2 -72.9415 1.00000
|
|
1927
|
+
3 -39.7451 1.00000
|
|
1928
|
+
4 -39.7412 1.00000
|
|
1929
|
+
5 -39.7190 1.00000
|
|
1930
|
+
6 -39.7139 1.00000
|
|
1931
|
+
7 -39.7130 1.00000
|
|
1932
|
+
8 -39.7090 1.00000
|
|
1933
|
+
9 1.3225 1.00000
|
|
1934
|
+
10 1.4278 1.00000
|
|
1935
|
+
11 2.9139 0.89782
|
|
1936
|
+
12 3.0312 0.34869
|
|
1937
|
+
13 10.2420 0.00000
|
|
1938
|
+
14 10.7429 0.00000
|
|
1939
|
+
15 10.9499 0.00000
|
|
1940
|
+
|
|
1941
|
+
k-point 36 : 0.1250 0.1250 0.3750
|
|
1942
|
+
band No. band energies occupation
|
|
1943
|
+
1 -72.9478 1.00000
|
|
1944
|
+
2 -72.9469 1.00000
|
|
1945
|
+
3 -39.7358 1.00000
|
|
1946
|
+
4 -39.7241 1.00000
|
|
1947
|
+
5 -39.7141 1.00000
|
|
1948
|
+
6 -39.7108 1.00000
|
|
1949
|
+
7 -39.7071 1.00000
|
|
1950
|
+
8 -39.7052 1.00000
|
|
1951
|
+
9 -2.6297 1.00000
|
|
1952
|
+
10 -1.1842 1.00000
|
|
1953
|
+
11 7.0329 0.00000
|
|
1954
|
+
12 9.3575 0.00000
|
|
1955
|
+
13 9.7861 0.00000
|
|
1956
|
+
14 10.4747 0.00000
|
|
1957
|
+
15 11.4173 0.00000
|
|
1958
|
+
|
|
1959
|
+
k-point 37 : 0.2500 0.1250 0.3750
|
|
1960
|
+
band No. band energies occupation
|
|
1961
|
+
1 -72.9459 1.00000
|
|
1962
|
+
2 -72.9438 1.00000
|
|
1963
|
+
3 -39.7381 1.00000
|
|
1964
|
+
4 -39.7326 1.00000
|
|
1965
|
+
5 -39.7186 1.00000
|
|
1966
|
+
6 -39.7150 1.00000
|
|
1967
|
+
7 -39.7102 1.00000
|
|
1968
|
+
8 -39.7085 1.00000
|
|
1969
|
+
9 -1.3571 1.00000
|
|
1970
|
+
10 0.0624 1.00000
|
|
1971
|
+
11 5.9631 0.00000
|
|
1972
|
+
12 7.2277 0.00000
|
|
1973
|
+
13 7.9312 0.00000
|
|
1974
|
+
14 9.2621 0.00000
|
|
1975
|
+
15 10.1672 0.00000
|
|
1976
|
+
|
|
1977
|
+
k-point 38 : 0.3750 0.1250 0.3750
|
|
1978
|
+
band No. band energies occupation
|
|
1979
|
+
1 -72.9439 1.00000
|
|
1980
|
+
2 -72.9425 1.00000
|
|
1981
|
+
3 -39.7424 1.00000
|
|
1982
|
+
4 -39.7392 1.00000
|
|
1983
|
+
5 -39.7207 1.00000
|
|
1984
|
+
6 -39.7163 1.00000
|
|
1985
|
+
7 -39.7131 1.00000
|
|
1986
|
+
8 -39.7098 1.00000
|
|
1987
|
+
9 0.5044 1.00000
|
|
1988
|
+
10 1.8111 1.00000
|
|
1989
|
+
11 3.1344 0.03229
|
|
1990
|
+
12 4.3991 0.00000
|
|
1991
|
+
13 7.8576 0.00000
|
|
1992
|
+
14 9.1421 0.00000
|
|
1993
|
+
15 10.7330 0.00000
|
|
1994
|
+
|
|
1995
|
+
k-point 39 : 0.2500 0.2500 0.3750
|
|
1996
|
+
band No. band energies occupation
|
|
1997
|
+
1 -72.9450 1.00000
|
|
1998
|
+
2 -72.9430 1.00000
|
|
1999
|
+
3 -39.7391 1.00000
|
|
2000
|
+
4 -39.7371 1.00000
|
|
2001
|
+
5 -39.7223 1.00000
|
|
2002
|
+
6 -39.7199 1.00000
|
|
2003
|
+
7 -39.7132 1.00000
|
|
2004
|
+
8 -39.7109 1.00000
|
|
2005
|
+
9 0.2005 1.00000
|
|
2006
|
+
10 1.5712 1.00000
|
|
2007
|
+
11 4.9060 0.00000
|
|
2008
|
+
12 5.1668 0.00000
|
|
2009
|
+
13 6.5758 0.00000
|
|
2010
|
+
14 6.8831 0.00000
|
|
2011
|
+
15 10.3771 0.00000
|
|
2012
|
+
|
|
2013
|
+
k-point 40 : 0.3750 0.2500 0.3750
|
|
2014
|
+
band No. band energies occupation
|
|
2015
|
+
1 -72.9434 1.00000
|
|
2016
|
+
2 -72.9409 1.00000
|
|
2017
|
+
3 -39.7389 1.00000
|
|
2018
|
+
4 -39.7371 1.00000
|
|
2019
|
+
5 -39.7265 1.00000
|
|
2020
|
+
6 -39.7217 1.00000
|
|
2021
|
+
7 -39.7133 1.00000
|
|
2022
|
+
8 -39.7117 1.00000
|
|
2023
|
+
9 2.2172 1.00000
|
|
2024
|
+
10 2.3035 1.00000
|
|
2025
|
+
11 3.6637 0.00000
|
|
2026
|
+
12 3.8110 0.00000
|
|
2027
|
+
13 5.2750 0.00000
|
|
2028
|
+
14 6.3932 0.00000
|
|
2029
|
+
15 12.0747 0.00000
|
|
2030
|
+
|
|
2031
|
+
k-point 41 : 0.0000 0.0000 0.5000
|
|
2032
|
+
band No. band energies occupation
|
|
2033
|
+
1 -72.9457 1.00000
|
|
2034
|
+
2 -72.9457 1.00000
|
|
2035
|
+
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|
|
2036
|
+
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|
|
2037
|
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|
|
2038
|
+
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|
|
2039
|
+
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|
|
2040
|
+
8 -39.7025 1.00000
|
|
2041
|
+
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|
|
2042
|
+
10 -2.9536 1.00000
|
|
2043
|
+
11 8.2025 0.00000
|
|
2044
|
+
12 8.2025 0.00000
|
|
2045
|
+
13 15.1326 0.00000
|
|
2046
|
+
14 15.1326 0.00000
|
|
2047
|
+
15 15.1326 0.00000
|
|
2048
|
+
|
|
2049
|
+
k-point 42 : 0.1250 0.0000 0.5000
|
|
2050
|
+
band No. band energies occupation
|
|
2051
|
+
1 -72.9483 1.00000
|
|
2052
|
+
2 -72.9483 1.00000
|
|
2053
|
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|
|
2054
|
+
4 -39.7280 1.00000
|
|
2055
|
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|
|
2056
|
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6 -39.7070 1.00000
|
|
2057
|
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|
|
2058
|
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|
|
2059
|
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|
|
2060
|
+
10 -2.6328 1.00000
|
|
2061
|
+
11 8.4434 0.00000
|
|
2062
|
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12 8.4434 0.00000
|
|
2063
|
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13 11.9706 0.00000
|
|
2064
|
+
14 11.9706 0.00000
|
|
2065
|
+
15 13.8597 0.00000
|
|
2066
|
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|
|
2067
|
+
k-point 43 : 0.2500 0.0000 0.5000
|
|
2068
|
+
band No. band energies occupation
|
|
2069
|
+
1 -72.9461 1.00000
|
|
2070
|
+
2 -72.9461 1.00000
|
|
2071
|
+
3 -39.7318 1.00000
|
|
2072
|
+
4 -39.7318 1.00000
|
|
2073
|
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|
|
2074
|
+
6 -39.7132 1.00000
|
|
2075
|
+
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|
|
2076
|
+
8 -39.7071 1.00000
|
|
2077
|
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|
|
2078
|
+
10 -1.6762 1.00000
|
|
2079
|
+
11 7.9375 0.00000
|
|
2080
|
+
12 7.9375 0.00000
|
|
2081
|
+
13 9.5584 0.00000
|
|
2082
|
+
14 9.5584 0.00000
|
|
2083
|
+
15 12.5524 0.00000
|
|
2084
|
+
|
|
2085
|
+
k-point 44 : 0.3750 0.0000 0.5000
|
|
2086
|
+
band No. band energies occupation
|
|
2087
|
+
1 -72.9448 1.00000
|
|
2088
|
+
2 -72.9448 1.00000
|
|
2089
|
+
3 -39.7400 1.00000
|
|
2090
|
+
4 -39.7400 1.00000
|
|
2091
|
+
5 -39.7157 1.00000
|
|
2092
|
+
6 -39.7157 1.00000
|
|
2093
|
+
7 -39.7099 1.00000
|
|
2094
|
+
8 -39.7099 1.00000
|
|
2095
|
+
9 -0.1116 1.00000
|
|
2096
|
+
10 -0.1116 1.00000
|
|
2097
|
+
11 4.8442 0.00000
|
|
2098
|
+
12 4.8442 0.00000
|
|
2099
|
+
13 10.5425 0.00000
|
|
2100
|
+
14 10.5425 0.00000
|
|
2101
|
+
15 11.7502 0.00000
|
|
2102
|
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|
|
2103
|
+
k-point 45 : 0.5000 0.0000 0.5000
|
|
2104
|
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band No. band energies occupation
|
|
2105
|
+
1 -72.9441 1.00000
|
|
2106
|
+
2 -72.9441 1.00000
|
|
2107
|
+
3 -39.7443 1.00000
|
|
2108
|
+
4 -39.7443 1.00000
|
|
2109
|
+
5 -39.7159 1.00000
|
|
2110
|
+
6 -39.7159 1.00000
|
|
2111
|
+
7 -39.7109 1.00000
|
|
2112
|
+
8 -39.7109 1.00000
|
|
2113
|
+
9 1.6959 1.00000
|
|
2114
|
+
10 1.6959 1.00000
|
|
2115
|
+
11 2.4853 1.00000
|
|
2116
|
+
12 2.4853 1.00000
|
|
2117
|
+
13 11.2287 0.00000
|
|
2118
|
+
14 11.2287 0.00000
|
|
2119
|
+
15 11.4818 0.00000
|
|
2120
|
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|
|
2121
|
+
k-point 46 : 0.1250 0.1250 0.5000
|
|
2122
|
+
band No. band energies occupation
|
|
2123
|
+
1 -72.9480 1.00000
|
|
2124
|
+
2 -72.9480 1.00000
|
|
2125
|
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3 -39.7303 1.00000
|
|
2126
|
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4 -39.7303 1.00000
|
|
2127
|
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5 -39.7120 1.00000
|
|
2128
|
+
6 -39.7120 1.00000
|
|
2129
|
+
7 -39.7065 1.00000
|
|
2130
|
+
8 -39.7065 1.00000
|
|
2131
|
+
9 -1.9941 1.00000
|
|
2132
|
+
10 -1.9941 1.00000
|
|
2133
|
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11 8.7873 0.00000
|
|
2134
|
+
12 8.7873 0.00000
|
|
2135
|
+
13 9.7461 0.00000
|
|
2136
|
+
14 9.7461 0.00000
|
|
2137
|
+
15 11.4299 0.00000
|
|
2138
|
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|
|
2139
|
+
k-point 47 : 0.2500 0.1250 0.5000
|
|
2140
|
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band No. band energies occupation
|
|
2141
|
+
1 -72.9447 1.00000
|
|
2142
|
+
2 -72.9447 1.00000
|
|
2143
|
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3 -39.7359 1.00000
|
|
2144
|
+
4 -39.7359 1.00000
|
|
2145
|
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5 -39.7159 1.00000
|
|
2146
|
+
6 -39.7159 1.00000
|
|
2147
|
+
7 -39.7096 1.00000
|
|
2148
|
+
8 -39.7096 1.00000
|
|
2149
|
+
9 -0.7322 1.00000
|
|
2150
|
+
10 -0.7322 1.00000
|
|
2151
|
+
11 6.5558 0.00000
|
|
2152
|
+
12 6.5558 0.00000
|
|
2153
|
+
13 8.8792 0.00000
|
|
2154
|
+
14 8.8792 0.00000
|
|
2155
|
+
15 11.0201 0.00000
|
|
2156
|
+
|
|
2157
|
+
k-point 48 : 0.3750 0.1250 0.5000
|
|
2158
|
+
band No. band energies occupation
|
|
2159
|
+
1 -72.9436 1.00000
|
|
2160
|
+
2 -72.9436 1.00000
|
|
2161
|
+
3 -39.7417 1.00000
|
|
2162
|
+
4 -39.7417 1.00000
|
|
2163
|
+
5 -39.7181 1.00000
|
|
2164
|
+
6 -39.7181 1.00000
|
|
2165
|
+
7 -39.7111 1.00000
|
|
2166
|
+
8 -39.7111 1.00000
|
|
2167
|
+
9 1.0983 1.00000
|
|
2168
|
+
10 1.0983 1.00000
|
|
2169
|
+
11 3.6647 0.00000
|
|
2170
|
+
12 3.6647 0.00000
|
|
2171
|
+
13 8.4822 0.00000
|
|
2172
|
+
14 8.4822 0.00000
|
|
2173
|
+
15 12.4076 0.00000
|
|
2174
|
+
|
|
2175
|
+
k-point 49 : 0.2500 0.2500 0.5000
|
|
2176
|
+
band No. band energies occupation
|
|
2177
|
+
1 -72.9433 1.00000
|
|
2178
|
+
2 -72.9433 1.00000
|
|
2179
|
+
3 -39.7387 1.00000
|
|
2180
|
+
4 -39.7387 1.00000
|
|
2181
|
+
5 -39.7208 1.00000
|
|
2182
|
+
6 -39.7208 1.00000
|
|
2183
|
+
7 -39.7114 1.00000
|
|
2184
|
+
8 -39.7114 1.00000
|
|
2185
|
+
9 0.8073 1.00000
|
|
2186
|
+
10 0.8073 1.00000
|
|
2187
|
+
11 5.2707 0.00000
|
|
2188
|
+
12 5.2707 0.00000
|
|
2189
|
+
13 6.3477 0.00000
|
|
2190
|
+
14 6.3477 0.00000
|
|
2191
|
+
15 12.2007 0.00000
|
|
2192
|
+
|
|
2193
|
+
k-point 50 : 0.3750 0.2500 0.5000
|
|
2194
|
+
band No. band energies occupation
|
|
2195
|
+
1 -72.9430 1.00000
|
|
2196
|
+
2 -72.9430 1.00000
|
|
2197
|
+
3 -39.7390 1.00000
|
|
2198
|
+
4 -39.7390 1.00000
|
|
2199
|
+
5 -39.7243 1.00000
|
|
2200
|
+
6 -39.7243 1.00000
|
|
2201
|
+
7 -39.7117 1.00000
|
|
2202
|
+
8 -39.7117 1.00000
|
|
2203
|
+
9 2.5598 1.00000
|
|
2204
|
+
10 2.5598 1.00000
|
|
2205
|
+
11 3.3318 0.00000
|
|
2206
|
+
12 3.3318 0.00000
|
|
2207
|
+
13 5.7002 0.00000
|
|
2208
|
+
14 5.7002 0.00000
|
|
2209
|
+
15 13.9354 0.00000
|
|
2210
|
+
|
|
2211
|
+
spin component 2
|
|
2212
|
+
|
|
2213
|
+
k-point 1 : 0.0000 0.0000 0.0000
|
|
2214
|
+
band No. band energies occupation
|
|
2215
|
+
1 -72.9528 1.00000
|
|
2216
|
+
2 -72.9501 1.00000
|
|
2217
|
+
3 -39.7512 1.00000
|
|
2218
|
+
4 -39.7071 1.00000
|
|
2219
|
+
5 -39.7070 1.00000
|
|
2220
|
+
6 -39.7041 1.00000
|
|
2221
|
+
7 -39.7001 1.00000
|
|
2222
|
+
8 -39.7000 1.00000
|
|
2223
|
+
9 -4.4355 1.00000
|
|
2224
|
+
10 1.0581 1.00000
|
|
2225
|
+
11 1.6642 1.00000
|
|
2226
|
+
12 14.3773 0.00000
|
|
2227
|
+
13 14.3773 0.00000
|
|
2228
|
+
14 14.6900 0.00000
|
|
2229
|
+
15 14.6901 0.00000
|
|
2230
|
+
|
|
2231
|
+
k-point 2 : 0.1250 0.0000 0.0000
|
|
2232
|
+
band No. band energies occupation
|
|
2233
|
+
1 -72.9515 1.00000
|
|
2234
|
+
2 -72.9442 1.00000
|
|
2235
|
+
3 -39.7486 1.00000
|
|
2236
|
+
4 -39.7107 1.00000
|
|
2237
|
+
5 -39.7078 1.00000
|
|
2238
|
+
6 -39.7055 1.00000
|
|
2239
|
+
7 -39.7045 1.00000
|
|
2240
|
+
8 -39.7007 1.00000
|
|
2241
|
+
9 -4.1072 1.00000
|
|
2242
|
+
10 1.3528 1.00000
|
|
2243
|
+
11 1.9794 1.00000
|
|
2244
|
+
12 10.7126 0.00000
|
|
2245
|
+
13 12.6663 0.00000
|
|
2246
|
+
14 13.3617 0.00000
|
|
2247
|
+
15 15.6100 0.00000
|
|
2248
|
+
|
|
2249
|
+
k-point 3 : 0.2500 0.0000 0.0000
|
|
2250
|
+
band No. band energies occupation
|
|
2251
|
+
1 -72.9482 1.00000
|
|
2252
|
+
2 -72.9429 1.00000
|
|
2253
|
+
3 -39.7422 1.00000
|
|
2254
|
+
4 -39.7230 1.00000
|
|
2255
|
+
5 -39.7164 1.00000
|
|
2256
|
+
6 -39.7115 1.00000
|
|
2257
|
+
7 -39.7081 1.00000
|
|
2258
|
+
8 -39.7026 1.00000
|
|
2259
|
+
9 -3.1313 1.00000
|
|
2260
|
+
10 2.2391 1.00000
|
|
2261
|
+
11 2.8725 0.96825
|
|
2262
|
+
12 6.9600 0.00000
|
|
2263
|
+
13 11.2554 0.00000
|
|
2264
|
+
14 11.3322 0.00000
|
|
2265
|
+
15 11.8060 0.00000
|
|
2266
|
+
|
|
2267
|
+
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|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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2302
|
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|
|
2303
|
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|
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
2320
|
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|
|
2321
|
+
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|
|
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|
+
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|
|
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|
+
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
|
2338
|
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|
|
2339
|
+
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|
|
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|
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|
|
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|
+
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
|
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|
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|
|
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|
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|
|
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|
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|
|
2356
|
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|
|
2357
|
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|
|
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|
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|
|
2359
|
+
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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2366
|
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|
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2367
|
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|
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|
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|
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|
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11 4.2203 0.00000
|
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2370
|
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|
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|
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|
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|
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14 9.1777 0.00000
|
|
2373
|
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15 9.6935 0.00000
|
|
2374
|
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|
|
2375
|
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|
|
2376
|
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|
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2377
|
+
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|
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2378
|
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|
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|
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2380
|
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|
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|
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|
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|
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|
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2383
|
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|
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2384
|
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|
|
2385
|
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9 1.5021 1.00000
|
|
2386
|
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10 1.6130 1.00000
|
|
2387
|
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11 3.8881 0.00000
|
|
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|
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12 6.5578 0.00000
|
|
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|
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13 6.8518 0.00000
|
|
2390
|
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14 7.1896 0.00000
|
|
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|
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15 8.9049 0.00000
|
|
2392
|
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|
|
2393
|
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k-point 11 : 0.0000 0.0000 0.1250
|
|
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|
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|
|
2395
|
+
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|
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|
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|
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|
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|
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|
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4 -39.7068 1.00000
|
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2399
|
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5 -39.7067 1.00000
|
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2400
|
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|
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2401
|
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|
|
2402
|
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|
|
2403
|
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|
|
2404
|
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|
|
2405
|
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11 2.8780 0.96222
|
|
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|
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12 14.3549 0.00000
|
|
2407
|
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13 14.4459 0.00000
|
|
2408
|
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14 14.4459 0.00000
|
|
2409
|
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15 14.7430 0.00000
|
|
2410
|
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|
|
2411
|
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|
|
2412
|
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band No. band energies occupation
|
|
2413
|
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|
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2414
|
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|
|
2415
|
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|
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|
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|
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|
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|
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2418
|
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|
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2419
|
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|
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2420
|
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|
|
2421
|
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|
|
2422
|
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|
|
2423
|
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11 3.1774 0.00702
|
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2424
|
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|
|
2425
|
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13 12.7412 0.00000
|
|
2426
|
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14 13.3120 0.00000
|
|
2427
|
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15 14.5325 0.00000
|
|
2428
|
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|
|
2429
|
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k-point 13 : 0.2500 0.0000 0.1250
|
|
2430
|
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|
|
2431
|
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|
|
2432
|
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2433
|
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|
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2434
|
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|
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2435
|
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|
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2436
|
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|
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2437
|
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|
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2438
|
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|
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2439
|
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|
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2440
|
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|
|
2441
|
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11 4.0252 0.00000
|
|
2442
|
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12 7.0571 0.00000
|
|
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|
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13 10.6035 0.00000
|
|
2444
|
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14 11.4082 0.00000
|
|
2445
|
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15 12.1707 0.00000
|
|
2446
|
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|
|
2447
|
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k-point 14 : 0.3750 0.0000 0.1250
|
|
2448
|
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|
|
2449
|
+
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|
|
2450
|
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|
|
2451
|
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|
|
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|
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|
|
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|
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|
|
2454
|
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|
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2455
|
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|
|
2456
|
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|
|
2457
|
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|
|
2458
|
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|
|
2459
|
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|
|
2460
|
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|
|
2461
|
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13 7.5728 0.00000
|
|
2462
|
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|
|
2463
|
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|
|
2464
|
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|
|
2465
|
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|
|
2466
|
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|
|
2467
|
+
1 -72.9453 1.00000
|
|
2468
|
+
2 -72.9390 1.00000
|
|
2469
|
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|
|
2470
|
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|
|
2471
|
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|
|
2472
|
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|
|
2473
|
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|
|
2474
|
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|
|
2475
|
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|
|
2476
|
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|
|
2477
|
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11 4.8968 0.00000
|
|
2478
|
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12 4.9309 0.00000
|
|
2479
|
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13 7.6513 0.00000
|
|
2480
|
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14 7.6870 0.00000
|
|
2481
|
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15 10.3430 0.00000
|
|
2482
|
+
|
|
2483
|
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k-point 16 : 0.1250 0.1250 0.1250
|
|
2484
|
+
band No. band energies occupation
|
|
2485
|
+
1 -72.9501 1.00000
|
|
2486
|
+
2 -72.9434 1.00000
|
|
2487
|
+
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|
|
2488
|
+
4 -39.7175 1.00000
|
|
2489
|
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|
|
2490
|
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6 -39.7100 1.00000
|
|
2491
|
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|
|
2492
|
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8 -39.7035 1.00000
|
|
2493
|
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|
|
2494
|
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10 0.9225 1.00000
|
|
2495
|
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11 3.7576 0.00000
|
|
2496
|
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12 8.7967 0.00000
|
|
2497
|
+
13 9.3357 0.00000
|
|
2498
|
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14 12.8955 0.00000
|
|
2499
|
+
15 13.0615 0.00000
|
|
2500
|
+
|
|
2501
|
+
k-point 17 : 0.2500 0.1250 0.1250
|
|
2502
|
+
band No. band energies occupation
|
|
2503
|
+
1 -72.9459 1.00000
|
|
2504
|
+
2 -72.9416 1.00000
|
|
2505
|
+
3 -39.7379 1.00000
|
|
2506
|
+
4 -39.7275 1.00000
|
|
2507
|
+
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|
|
2508
|
+
6 -39.7149 1.00000
|
|
2509
|
+
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|
|
2510
|
+
8 -39.7067 1.00000
|
|
2511
|
+
9 -2.0780 1.00000
|
|
2512
|
+
10 2.1169 1.00000
|
|
2513
|
+
11 4.6256 0.00000
|
|
2514
|
+
12 5.7801 0.00000
|
|
2515
|
+
13 7.8511 0.00000
|
|
2516
|
+
14 9.6531 0.00000
|
|
2517
|
+
15 11.7340 0.00000
|
|
2518
|
+
|
|
2519
|
+
k-point 18 : 0.3750 0.1250 0.1250
|
|
2520
|
+
band No. band energies occupation
|
|
2521
|
+
1 -72.9451 1.00000
|
|
2522
|
+
2 -72.9406 1.00000
|
|
2523
|
+
3 -39.7393 1.00000
|
|
2524
|
+
4 -39.7323 1.00000
|
|
2525
|
+
5 -39.7278 1.00000
|
|
2526
|
+
6 -39.7180 1.00000
|
|
2527
|
+
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|
|
2528
|
+
8 -39.7090 1.00000
|
|
2529
|
+
9 -0.1920 1.00000
|
|
2530
|
+
10 2.2045 1.00000
|
|
2531
|
+
11 4.0470 0.00000
|
|
2532
|
+
12 6.2348 0.00000
|
|
2533
|
+
13 6.4900 0.00000
|
|
2534
|
+
14 7.8378 0.00000
|
|
2535
|
+
15 9.7884 0.00000
|
|
2536
|
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|
|
2537
|
+
k-point 19 : 0.2500 0.2500 0.1250
|
|
2538
|
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band No. band energies occupation
|
|
2539
|
+
1 -72.9452 1.00000
|
|
2540
|
+
2 -72.9414 1.00000
|
|
2541
|
+
3 -39.7347 1.00000
|
|
2542
|
+
4 -39.7331 1.00000
|
|
2543
|
+
5 -39.7251 1.00000
|
|
2544
|
+
6 -39.7214 1.00000
|
|
2545
|
+
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|
|
2546
|
+
8 -39.7136 1.00000
|
|
2547
|
+
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|
|
2548
|
+
10 3.3995 0.00000
|
|
2549
|
+
11 4.3006 0.00000
|
|
2550
|
+
12 4.6328 0.00000
|
|
2551
|
+
13 6.8225 0.00000
|
|
2552
|
+
14 8.6300 0.00000
|
|
2553
|
+
15 8.8617 0.00000
|
|
2554
|
+
|
|
2555
|
+
k-point 20 : 0.3750 0.2500 0.1250
|
|
2556
|
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band No. band energies occupation
|
|
2557
|
+
1 -72.9439 1.00000
|
|
2558
|
+
2 -72.9414 1.00000
|
|
2559
|
+
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|
|
2560
|
+
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|
|
2561
|
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|
|
2562
|
+
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|
|
2563
|
+
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|
|
2564
|
+
8 -39.7158 1.00000
|
|
2565
|
+
9 1.5851 1.00000
|
|
2566
|
+
10 1.6950 1.00000
|
|
2567
|
+
11 3.9279 0.00000
|
|
2568
|
+
12 5.7831 0.00000
|
|
2569
|
+
13 6.0758 0.00000
|
|
2570
|
+
14 7.9241 0.00000
|
|
2571
|
+
15 9.0245 0.00000
|
|
2572
|
+
|
|
2573
|
+
k-point 21 : 0.0000 0.0000 0.2500
|
|
2574
|
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band No. band energies occupation
|
|
2575
|
+
1 -72.9513 1.00000
|
|
2576
|
+
2 -72.9395 1.00000
|
|
2577
|
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3 -39.7423 1.00000
|
|
2578
|
+
4 -39.7115 1.00000
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|
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|
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|
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2717
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2753
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2771
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2789
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|
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2802
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2803
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2804
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2805
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2806
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|
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2807
|
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2808
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2809
|
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2810
|
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|
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|
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|
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|
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|
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2824
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2825
|
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2827
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|
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|
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|
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|
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|
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|
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|
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|
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|
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2842
|
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|
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2843
|
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|
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|
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2845
|
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|
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|
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|
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|
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|
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|
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|
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|
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|
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2860
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|
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2861
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2862
|
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|
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|
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|
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|
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|
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|
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|
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|
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2879
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|
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2890
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10 1.8111 1.00000
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2891
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11 3.1344 0.03225
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2892
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2893
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13 7.8576 0.00000
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2894
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14 9.1421 0.00000
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2895
|
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15 10.7330 0.00000
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|
2896
|
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|
|
2897
|
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k-point 39 : 0.2500 0.2500 0.3750
|
|
2898
|
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band No. band energies occupation
|
|
2899
|
+
1 -72.9450 1.00000
|
|
2900
|
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2 -72.9430 1.00000
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2901
|
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3 -39.7392 1.00000
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2902
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4 -39.7371 1.00000
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2903
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2904
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2905
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2906
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2907
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9 0.2006 1.00000
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2908
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10 1.5712 1.00000
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2909
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11 4.9060 0.00000
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2910
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2911
|
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13 6.5759 0.00000
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2912
|
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14 6.8831 0.00000
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2913
|
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15 10.3771 0.00000
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|
2914
|
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|
|
2915
|
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k-point 40 : 0.3750 0.2500 0.3750
|
|
2916
|
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band No. band energies occupation
|
|
2917
|
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1 -72.9434 1.00000
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2918
|
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2 -72.9409 1.00000
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2919
|
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3 -39.7389 1.00000
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2920
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2921
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2922
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6 -39.7217 1.00000
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2923
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2924
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2925
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2926
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2927
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2928
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2929
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13 5.2750 0.00000
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2930
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14 6.3933 0.00000
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2931
|
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15 12.0748 0.00000
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2932
|
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|
|
2933
|
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k-point 41 : 0.0000 0.0000 0.5000
|
|
2934
|
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band No. band energies occupation
|
|
2935
|
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1 -72.9457 1.00000
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|
2936
|
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2 -72.9457 1.00000
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2937
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2938
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2939
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2940
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6 -39.7025 1.00000
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2941
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2942
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2943
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2944
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10 -2.9536 1.00000
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2945
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11 8.2025 0.00000
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2946
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2947
|
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13 15.1326 0.00000
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2948
|
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14 15.1326 0.00000
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|
2949
|
+
15 15.1326 0.00000
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|
2950
|
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|
|
2951
|
+
k-point 42 : 0.1250 0.0000 0.5000
|
|
2952
|
+
band No. band energies occupation
|
|
2953
|
+
1 -72.9483 1.00000
|
|
2954
|
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2 -72.9483 1.00000
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|
2955
|
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2956
|
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2957
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2958
|
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6 -39.7070 1.00000
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2959
|
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2960
|
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8 -39.7039 1.00000
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2961
|
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9 -2.6328 1.00000
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2962
|
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10 -2.6328 1.00000
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2963
|
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11 8.4434 0.00000
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2964
|
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12 8.4434 0.00000
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2965
|
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13 11.9707 0.00000
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2966
|
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14 11.9707 0.00000
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|
2967
|
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15 13.8597 0.00000
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|
2968
|
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|
|
2969
|
+
k-point 43 : 0.2500 0.0000 0.5000
|
|
2970
|
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band No. band energies occupation
|
|
2971
|
+
1 -72.9461 1.00000
|
|
2972
|
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2 -72.9461 1.00000
|
|
2973
|
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3 -39.7318 1.00000
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2974
|
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4 -39.7318 1.00000
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2975
|
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2976
|
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6 -39.7132 1.00000
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2977
|
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7 -39.7071 1.00000
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2978
|
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8 -39.7071 1.00000
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2979
|
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9 -1.6762 1.00000
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2980
|
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10 -1.6762 1.00000
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2981
|
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11 7.9375 0.00000
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2982
|
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12 7.9375 0.00000
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2983
|
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13 9.5584 0.00000
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|
2984
|
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14 9.5584 0.00000
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|
2985
|
+
15 12.5524 0.00000
|
|
2986
|
+
|
|
2987
|
+
k-point 44 : 0.3750 0.0000 0.5000
|
|
2988
|
+
band No. band energies occupation
|
|
2989
|
+
1 -72.9448 1.00000
|
|
2990
|
+
2 -72.9448 1.00000
|
|
2991
|
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3 -39.7400 1.00000
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|
2992
|
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4 -39.7400 1.00000
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2993
|
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2994
|
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6 -39.7158 1.00000
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2995
|
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7 -39.7099 1.00000
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2996
|
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8 -39.7099 1.00000
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2997
|
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9 -0.1116 1.00000
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|
2998
|
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10 -0.1116 1.00000
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|
2999
|
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11 4.8442 0.00000
|
|
3000
|
+
12 4.8442 0.00000
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|
3001
|
+
13 10.5425 0.00000
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|
3002
|
+
14 10.5425 0.00000
|
|
3003
|
+
15 11.7502 0.00000
|
|
3004
|
+
|
|
3005
|
+
k-point 45 : 0.5000 0.0000 0.5000
|
|
3006
|
+
band No. band energies occupation
|
|
3007
|
+
1 -72.9441 1.00000
|
|
3008
|
+
2 -72.9441 1.00000
|
|
3009
|
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3 -39.7443 1.00000
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|
3010
|
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4 -39.7443 1.00000
|
|
3011
|
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5 -39.7159 1.00000
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|
3012
|
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6 -39.7159 1.00000
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|
3013
|
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7 -39.7109 1.00000
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|
3014
|
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8 -39.7109 1.00000
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|
3015
|
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9 1.6959 1.00000
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|
3016
|
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10 1.6959 1.00000
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|
3017
|
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11 2.4854 1.00000
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|
3018
|
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12 2.4854 1.00000
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|
3019
|
+
13 11.2287 0.00000
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|
3020
|
+
14 11.2287 0.00000
|
|
3021
|
+
15 11.4817 0.00000
|
|
3022
|
+
|
|
3023
|
+
k-point 46 : 0.1250 0.1250 0.5000
|
|
3024
|
+
band No. band energies occupation
|
|
3025
|
+
1 -72.9480 1.00000
|
|
3026
|
+
2 -72.9480 1.00000
|
|
3027
|
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3 -39.7303 1.00000
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|
3028
|
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|
|
3029
|
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|
3030
|
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6 -39.7120 1.00000
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|
3031
|
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7 -39.7065 1.00000
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3032
|
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8 -39.7065 1.00000
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3033
|
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3034
|
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10 -1.9940 1.00000
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|
3035
|
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11 8.7873 0.00000
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3036
|
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12 8.7873 0.00000
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3037
|
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13 9.7461 0.00000
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3038
|
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14 9.7461 0.00000
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|
3039
|
+
15 11.4300 0.00000
|
|
3040
|
+
|
|
3041
|
+
k-point 47 : 0.2500 0.1250 0.5000
|
|
3042
|
+
band No. band energies occupation
|
|
3043
|
+
1 -72.9447 1.00000
|
|
3044
|
+
2 -72.9447 1.00000
|
|
3045
|
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3 -39.7359 1.00000
|
|
3046
|
+
4 -39.7359 1.00000
|
|
3047
|
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|
3048
|
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6 -39.7159 1.00000
|
|
3049
|
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|
|
3050
|
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8 -39.7097 1.00000
|
|
3051
|
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9 -0.7322 1.00000
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|
3052
|
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10 -0.7322 1.00000
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|
3053
|
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11 6.5558 0.00000
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3054
|
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|
3055
|
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|
3056
|
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14 8.8792 0.00000
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|
3057
|
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15 11.0201 0.00000
|
|
3058
|
+
|
|
3059
|
+
k-point 48 : 0.3750 0.1250 0.5000
|
|
3060
|
+
band No. band energies occupation
|
|
3061
|
+
1 -72.9436 1.00000
|
|
3062
|
+
2 -72.9436 1.00000
|
|
3063
|
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|
3064
|
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|
|
3065
|
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|
3066
|
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|
|
3067
|
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|
|
3068
|
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8 -39.7112 1.00000
|
|
3069
|
+
9 1.0983 1.00000
|
|
3070
|
+
10 1.0983 1.00000
|
|
3071
|
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11 3.6647 0.00000
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|
3072
|
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12 3.6647 0.00000
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|
3073
|
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|
3074
|
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14 8.4822 0.00000
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|
3075
|
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15 12.4076 0.00000
|
|
3076
|
+
|
|
3077
|
+
k-point 49 : 0.2500 0.2500 0.5000
|
|
3078
|
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band No. band energies occupation
|
|
3079
|
+
1 -72.9433 1.00000
|
|
3080
|
+
2 -72.9433 1.00000
|
|
3081
|
+
3 -39.7388 1.00000
|
|
3082
|
+
4 -39.7388 1.00000
|
|
3083
|
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5 -39.7208 1.00000
|
|
3084
|
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6 -39.7208 1.00000
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|
3085
|
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7 -39.7114 1.00000
|
|
3086
|
+
8 -39.7114 1.00000
|
|
3087
|
+
9 0.8073 1.00000
|
|
3088
|
+
10 0.8073 1.00000
|
|
3089
|
+
11 5.2708 0.00000
|
|
3090
|
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12 5.2708 0.00000
|
|
3091
|
+
13 6.3477 0.00000
|
|
3092
|
+
14 6.3477 0.00000
|
|
3093
|
+
15 12.2007 0.00000
|
|
3094
|
+
|
|
3095
|
+
k-point 50 : 0.3750 0.2500 0.5000
|
|
3096
|
+
band No. band energies occupation
|
|
3097
|
+
1 -72.9430 1.00000
|
|
3098
|
+
2 -72.9430 1.00000
|
|
3099
|
+
3 -39.7390 1.00000
|
|
3100
|
+
4 -39.7390 1.00000
|
|
3101
|
+
5 -39.7243 1.00000
|
|
3102
|
+
6 -39.7243 1.00000
|
|
3103
|
+
7 -39.7118 1.00000
|
|
3104
|
+
8 -39.7118 1.00000
|
|
3105
|
+
9 2.5598 1.00000
|
|
3106
|
+
10 2.5598 1.00000
|
|
3107
|
+
11 3.3318 0.00000
|
|
3108
|
+
12 3.3318 0.00000
|
|
3109
|
+
13 5.7002 0.00000
|
|
3110
|
+
14 5.7002 0.00000
|
|
3111
|
+
15 13.9354 0.00000
|
|
3112
|
+
|
|
3113
|
+
|
|
3114
|
+
--------------------------------------------------------------------------------------------------------
|
|
3115
|
+
|
|
3116
|
+
|
|
3117
|
+
soft charge-density along one line, spin component 1
|
|
3118
|
+
0 1 2 3 4 5 6 7 8 9
|
|
3119
|
+
total charge-density along one line
|
|
3120
|
+
|
|
3121
|
+
soft charge-density along one line, spin component 2
|
|
3122
|
+
0 1 2 3 4 5 6 7 8 9
|
|
3123
|
+
total charge-density along one line
|
|
3124
|
+
|
|
3125
|
+
pseudopotential strength for first ion, spin component: 1
|
|
3126
|
+
-79.824 21.496 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3127
|
+
21.496 -24.710 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3128
|
+
0.000 0.000 -53.903 0.000 0.000 10.023 0.000 0.000
|
|
3129
|
+
0.000 0.000 0.000 -53.905 0.000 0.000 10.025 0.000
|
|
3130
|
+
0.000 0.000 0.000 0.000 -53.903 0.000 0.000 10.023
|
|
3131
|
+
0.000 0.000 10.023 0.000 0.000 7.011 0.000 0.000
|
|
3132
|
+
0.000 0.000 0.000 10.025 0.000 0.000 7.010 0.000
|
|
3133
|
+
0.000 0.000 0.000 0.000 10.023 0.000 0.000 7.011
|
|
3134
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3135
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3136
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3137
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3138
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3139
|
+
pseudopotential strength for first ion, spin component: 2
|
|
3140
|
+
-79.824 21.496 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3141
|
+
21.496 -24.710 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3142
|
+
0.000 0.000 -53.903 0.000 0.000 10.023 0.000 0.000
|
|
3143
|
+
0.000 0.000 0.000 -53.905 0.000 0.000 10.025 0.000
|
|
3144
|
+
0.000 0.000 0.000 0.000 -53.903 0.000 0.000 10.023
|
|
3145
|
+
0.000 0.000 10.023 0.000 0.000 7.011 0.000 0.000
|
|
3146
|
+
0.000 0.000 0.000 10.025 0.000 0.000 7.010 0.000
|
|
3147
|
+
0.000 0.000 0.000 0.000 10.023 0.000 0.000 7.011
|
|
3148
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3149
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3150
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3151
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3152
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3153
|
+
total augmentation occupancy for first ion, spin component: 1
|
|
3154
|
+
2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3155
|
+
0.000 1.125 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000
|
|
3156
|
+
0.000 0.000 2.002 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3157
|
+
0.000 0.000 0.000 2.002 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3158
|
+
0.000 0.000 0.000 0.000 2.002 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000
|
|
3159
|
+
0.000 0.000 -0.001 0.000 0.000 0.034 0.000 0.000 0.000 0.000 0.000 0.000 -0.002
|
|
3160
|
+
0.000 0.000 0.000 -0.001 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3161
|
+
0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.034 -0.002 0.000 0.000 0.000 0.000
|
|
3162
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.002 0.002 0.000 0.000 0.000 0.000
|
|
3163
|
+
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
|
|
3164
|
+
0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000
|
|
3165
|
+
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
|
|
3166
|
+
0.000 0.000 0.000 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.002
|
|
3167
|
+
total augmentation occupancy for first ion, spin component: 2
|
|
3168
|
+
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
|
|
3169
|
+
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
|
|
3170
|
+
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
|
|
3171
|
+
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
|
|
3172
|
+
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
|
|
3173
|
+
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
|
|
3174
|
+
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
|
|
3175
|
+
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
|
|
3176
|
+
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
|
|
3177
|
+
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
|
|
3178
|
+
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
|
|
3179
|
+
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
|
|
3180
|
+
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
|
|
3181
|
+
|
|
3182
|
+
|
|
3183
|
+
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
3184
|
+
|
|
3185
|
+
|
|
3186
|
+
CHARGE: cpu time 1.54: real time 1.54
|
|
3187
|
+
FORLOC: cpu time 0.01: real time 0.01
|
|
3188
|
+
FORNL : cpu time 18.29: real time 4.64
|
|
3189
|
+
STRESS: cpu time 54.94: real time 13.87
|
|
3190
|
+
FORHAR: cpu time 0.13: real time 0.03
|
|
3191
|
+
MIXING: cpu time 0.02: real time 0.01
|
|
3192
|
+
|
|
3193
|
+
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
3194
|
+
Direction XX YY ZZ XY YZ ZX
|
|
3195
|
+
--------------------------------------------------------------------------------------
|
|
3196
|
+
Alpha Z 69.31294 69.31294 69.31294
|
|
3197
|
+
Ewald -504.51834 -504.51833 -500.09509 0.00000 0.00000 0.00000
|
|
3198
|
+
Hartree 394.48492 394.48492 396.87766 0.00000 0.00000 0.00000
|
|
3199
|
+
E(xc) -138.47899 -138.47906 -138.48304 -0.00006 0.00000 0.00000
|
|
3200
|
+
Local 42.52213 42.52215 36.12131 0.00003 0.00000 0.00000
|
|
3201
|
+
n-local -341.57290 -342.84032 -342.21375 3.14884 -0.41572 -0.66281
|
|
3202
|
+
augment 40.51726 40.51716 40.45928 -0.00008 0.00000 0.00000
|
|
3203
|
+
Kinetic 440.23068 436.46476 438.00245 6.71835 -1.39635 -1.97943
|
|
3204
|
+
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3205
|
+
-------------------------------------------------------------------------------------
|
|
3206
|
+
Total -0.01905 -0.01905 -0.01824 0.00000 0.00000 0.00000
|
|
3207
|
+
in kB -0.72915 -0.72915 -0.69816 0.00000 0.00000 0.00000
|
|
3208
|
+
external pressure = -0.72 kB Pullay stress = 0.00 kB
|
|
3209
|
+
|
|
3210
|
+
|
|
3211
|
+
VOLUME and BASIS-vectors are now :
|
|
3212
|
+
-----------------------------------------------------------------------------
|
|
3213
|
+
energy-cutoff : 500.00
|
|
3214
|
+
volume of cell : 41.86
|
|
3215
|
+
direct lattice vectors reciprocal lattice vectors
|
|
3216
|
+
3.098853810 0.000000000 0.000000000 0.322699960 0.186310909 0.000000000
|
|
3217
|
+
-1.549426905 2.683686122 0.000000000 0.000000000 0.372621817 0.000000000
|
|
3218
|
+
0.000000000 0.000000000 5.033193254 0.000000000 0.000000000 0.198681026
|
|
3219
|
+
|
|
3220
|
+
length of vectors
|
|
3221
|
+
3.098853810 3.098853810 5.033193254 0.372621817 0.372621817 0.198681026
|
|
3222
|
+
|
|
3223
|
+
|
|
3224
|
+
FORCES acting on ions
|
|
3225
|
+
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
3226
|
+
-----------------------------------------------------------------------------------------------
|
|
3227
|
+
0.482E-05 -.146E-03 0.115E-10 -.182E-05 -.221E-05 -.173E-13 -.130E-16 -.520E-17 -.954E-17 0.138E-07 0.507E-07 -.309E-12
|
|
3228
|
+
0.245E-03 0.146E-03 -.215E-10 0.182E-05 0.221E-05 0.173E-13 -.520E-17 0.121E-16 -.434E-17 -.941E-07 -.507E-07 0.897E-13
|
|
3229
|
+
-----------------------------------------------------------------------------------------------
|
|
3230
|
+
0.250E-03 -.215E-10 -.100E-10 0.552E-14 0.105E-13 0.000E+00 -.182E-16 0.694E-17 -.139E-16 -.803E-07 -.181E-11 -.220E-12
|
|
3231
|
+
|
|
3232
|
+
|
|
3233
|
+
POSITION TOTAL-FORCE (eV/Angst)
|
|
3234
|
+
-----------------------------------------------------------------------------------
|
|
3235
|
+
0.00000 1.78912 1.25830 0.000000 0.000000 0.000000
|
|
3236
|
+
1.54943 0.89456 3.77489 0.000000 0.000000 0.000000
|
|
3237
|
+
-----------------------------------------------------------------------------------
|
|
3238
|
+
total drift: 0.000250 0.000000 0.000000
|
|
3239
|
+
|
|
3240
|
+
|
|
3241
|
+
--------------------------------------------------------------------------------------------------------
|
|
3242
|
+
|
|
3243
|
+
|
|
3244
|
+
|
|
3245
|
+
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
3246
|
+
---------------------------------------------------
|
|
3247
|
+
free energy TOTEN = -3.014811 eV
|
|
3248
|
+
|
|
3249
|
+
energy without entropy= -3.012595 energy(sigma->0) = -3.013703
|
|
3250
|
+
|
|
3251
|
+
|
|
3252
|
+
|
|
3253
|
+
--------------------------------------------------------------------------------------------------------
|
|
3254
|
+
|
|
3255
|
+
|
|
3256
|
+
POTLOK: cpu time 0.53: real time 0.40
|
|
3257
|
+
|
|
3258
|
+
|
|
3259
|
+
--------------------------------------------------------------------------------------------------------
|
|
3260
|
+
|
|
3261
|
+
|
|
3262
|
+
|
|
3263
|
+
|
|
3264
|
+
--------------------------------------------------------------------------------------------------------
|
|
3265
|
+
|
|
3266
|
+
|
|
3267
|
+
|
|
3268
|
+
reached required accuracy - stopping structural energy minimisation
|
|
3269
|
+
writing wavefunctions
|
|
3270
|
+
LOOP+: cpu time 1041.41: real time 278.57
|
|
3271
|
+
4ORBIT: cpu time 0.00: real time 0.00
|
|
3272
|
+
|
|
3273
|
+
total amount of memory used by VASP on root node 72904. kBytes
|
|
3274
|
+
========================================================================
|
|
3275
|
+
|
|
3276
|
+
base : 30000. kBytes
|
|
3277
|
+
nonlr-proj: 619. kBytes
|
|
3278
|
+
fftplans : 4448. kBytes
|
|
3279
|
+
grid : 10949. kBytes
|
|
3280
|
+
one-center: 32. kBytes
|
|
3281
|
+
wavefun : 26856. kBytes
|
|
3282
|
+
|
|
3283
|
+
|
|
3284
|
+
|
|
3285
|
+
General timing and accounting informations for this job:
|
|
3286
|
+
========================================================
|
|
3287
|
+
|
|
3288
|
+
Total CPU time used (sec): 1048.874
|
|
3289
|
+
User time (sec): 997.826
|
|
3290
|
+
System time (sec): 51.047
|
|
3291
|
+
Elapsed time (sec): 281.259
|
|
3292
|
+
|
|
3293
|
+
Maximum memory used (kb): 116408.
|
|
3294
|
+
Average memory used (kb): 0.
|
|
3295
|
+
|
|
3296
|
+
Minor page faults: 7071975
|
|
3297
|
+
Major page faults: 0
|
|
3298
|
+
Voluntary context switches: 5667
|