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 +1,3610 @@
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1
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+
vasp.5.2.12 11Nov11 complex
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2
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3
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executed on LinuxIFC date 2012.10.03 19:52:16
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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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35
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Atomic configuration
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36
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5 entries
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n l j E occ.
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38
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1 0 0.50 -1259.6230 2.0000
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39
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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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45
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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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50
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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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57
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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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+
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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] = [ 14.37, 36.04] = [ 57.84,363.70] Ry
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84
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Optimized for a Real-space Cutoff 0.93 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 10 14.371 8.730 0.32E-04 0.52E-05 0.84E-07
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88
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0 10 14.371 8.910 0.42E-04 0.78E-05 0.12E-06
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89
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1 10 14.371 2.513 0.21E-04 0.26E-05 0.92E-07
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90
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+
1 10 14.371 3.341 0.78E-04 0.24E-04 0.38E-06
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91
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2 9 14.371 3.683 0.38E-03 0.36E-03 0.56E-06
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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= 0.0212 (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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No initial velocities read in
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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 = 3.2125000953
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115
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C/A-ratio = 1.6227859728
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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 = ( 3.2125000954, 0.0000000000, 0.0000000000)
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120
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A2 = ( -1.6062500477, 2.7821066922, 0.0000000000)
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121
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A3 = ( 0.0000000000, 0.0000000000, 5.2132000923)
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122
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+
Subroutine PRICEL returns:
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123
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Original cell was already a primitive cell.
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124
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+
|
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125
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+
|
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126
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+
Analysis of symmetry for initial positions (statically):
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127
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+
|
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128
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+
Routine SETGRP: Setting up the symmetry group for a
|
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129
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+
hexagonal supercell.
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130
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+
|
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131
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+
|
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132
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+
Subroutine GETGRP returns: Found 24 space group operations
|
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133
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+
(whereof 12 operations were pure point group operations)
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134
|
+
out of a pool of 24 trial point group operations.
|
|
135
|
+
|
|
136
|
+
|
|
137
|
+
The static configuration has the point symmetry D_3d.
|
|
138
|
+
The point group associated with its full space group is D_6h.
|
|
139
|
+
|
|
140
|
+
Analysis of symmetry for dynamics (positions and initial velocities):
|
|
141
|
+
|
|
142
|
+
Subroutine DYNSYM returns: Found 24 space group operations
|
|
143
|
+
(whereof 12 operations were pure point group operations)
|
|
144
|
+
out of a pool of 24 trial space group operations
|
|
145
|
+
(whereof 12 operations were pure point group operations)
|
|
146
|
+
and found also 1 'primitive' translations
|
|
147
|
+
|
|
148
|
+
|
|
149
|
+
The dynamic configuration has the point symmetry D_3d.
|
|
150
|
+
The point group associated with its full space group is D_6h.
|
|
151
|
+
|
|
152
|
+
Analysis of magnetic symmetry:
|
|
153
|
+
|
|
154
|
+
Subroutine MAGSYM returns: Found 24 space group operations
|
|
155
|
+
(whereof 12 operations were pure point group operations)
|
|
156
|
+
out of a pool of 24 trial space group operations
|
|
157
|
+
(whereof 12 operations were pure point group operations)
|
|
158
|
+
and found also 1 'primitive' translations
|
|
159
|
+
|
|
160
|
+
|
|
161
|
+
The magnetic configuration has the point symmetry D_3d.
|
|
162
|
+
The point group associated with its full space group is D_6h.
|
|
163
|
+
|
|
164
|
+
|
|
165
|
+
KPOINTS: Automatic mesh
|
|
166
|
+
|
|
167
|
+
Automatic generation of k-mesh.
|
|
168
|
+
|
|
169
|
+
Subroutine IBZKPT returns following result:
|
|
170
|
+
===========================================
|
|
171
|
+
|
|
172
|
+
Found 12 irreducible k-points:
|
|
173
|
+
|
|
174
|
+
Following reciprocal coordinates:
|
|
175
|
+
Coordinates Weight
|
|
176
|
+
0.000000 0.000000 0.000000 1.000000
|
|
177
|
+
0.250000 0.000000 0.000000 6.000000
|
|
178
|
+
0.500000 0.000000 0.000000 3.000000
|
|
179
|
+
0.250000 0.250000 0.000000 6.000000
|
|
180
|
+
0.000000 0.000000 0.250000 2.000000
|
|
181
|
+
0.250000 0.000000 0.250000 12.000000
|
|
182
|
+
0.500000 0.000000 0.250000 6.000000
|
|
183
|
+
0.250000 0.250000 0.250000 12.000000
|
|
184
|
+
0.000000 0.000000 0.500000 1.000000
|
|
185
|
+
0.250000 0.000000 0.500000 6.000000
|
|
186
|
+
0.500000 0.000000 0.500000 3.000000
|
|
187
|
+
0.250000 0.250000 0.500000 6.000000
|
|
188
|
+
|
|
189
|
+
Following cartesian coordinates:
|
|
190
|
+
Coordinates Weight
|
|
191
|
+
0.000000 0.000000 0.000000 1.000000
|
|
192
|
+
0.077821 0.044930 0.000000 6.000000
|
|
193
|
+
0.155642 0.089860 0.000000 3.000000
|
|
194
|
+
0.077821 0.134790 0.000000 6.000000
|
|
195
|
+
0.000000 0.000000 0.047955 2.000000
|
|
196
|
+
0.077821 0.044930 0.047955 12.000000
|
|
197
|
+
0.155642 0.089860 0.047955 6.000000
|
|
198
|
+
0.077821 0.134790 0.047955 12.000000
|
|
199
|
+
0.000000 0.000000 0.095910 1.000000
|
|
200
|
+
0.077821 0.044930 0.095910 6.000000
|
|
201
|
+
0.155642 0.089860 0.095910 3.000000
|
|
202
|
+
0.077821 0.134790 0.095910 6.000000
|
|
203
|
+
|
|
204
|
+
|
|
205
|
+
|
|
206
|
+
--------------------------------------------------------------------------------------------------------
|
|
207
|
+
|
|
208
|
+
|
|
209
|
+
|
|
210
|
+
|
|
211
|
+
Dimension of arrays:
|
|
212
|
+
k-points NKPTS = 12 k-points in BZ NKDIM = 12 number of bands NBANDS= 15
|
|
213
|
+
number of dos NEDOS = 301 number of ions NIONS = 2
|
|
214
|
+
non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13
|
|
215
|
+
total plane-waves NPLWV = 43200
|
|
216
|
+
max r-space proj IRMAX = 3199 max aug-charges IRDMAX= 6007
|
|
217
|
+
dimension x,y,z NGX = 30 NGY = 30 NGZ = 48
|
|
218
|
+
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 70
|
|
219
|
+
support grid NGXF= 48 NGYF= 48 NGZF= 70
|
|
220
|
+
ions per type = 2
|
|
221
|
+
NGX,Y,Z is equivalent to a cutoff of 15.52, 15.52, 15.31 a.u.
|
|
222
|
+
NGXF,Y,Z is equivalent to a cutoff of 24.84, 24.84, 22.32 a.u.
|
|
223
|
+
|
|
224
|
+
|
|
225
|
+
I would recommend the setting:
|
|
226
|
+
dimension x,y,z NGX = 30 NGY = 30 NGZ = 48
|
|
227
|
+
SYSTEM = Untitled (VASP)
|
|
228
|
+
POSCAR = Mg
|
|
229
|
+
|
|
230
|
+
Startparameter for this run:
|
|
231
|
+
NWRITE = 2 write-flag & timer
|
|
232
|
+
PREC = high normal or accurate (medium, high low for compatibility)
|
|
233
|
+
ISTART = 0 job : 0-new 1-cont 2-samecut
|
|
234
|
+
ICHARG = 2 charge: 1-file 2-atom 10-const
|
|
235
|
+
ISPIN = 2 spin polarized calculation?
|
|
236
|
+
LNONCOLLINEAR = F non collinear calculations
|
|
237
|
+
LSORBIT = F spin-orbit coupling
|
|
238
|
+
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
|
|
239
|
+
LASPH = F aspherical Exc in radial PAW
|
|
240
|
+
METAGGA= F non-selfconsistent MetaGGA calc.
|
|
241
|
+
|
|
242
|
+
Electronic Relaxation 1
|
|
243
|
+
ENCUT = 800.0 eV 58.80 Ry 7.67 a.u. 7.41 7.41 12.02*2*pi/ulx,y,z
|
|
244
|
+
ENINI = 800.0 initial cutoff
|
|
245
|
+
ENAUG = 980.2 eV augmentation charge cutoff
|
|
246
|
+
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
|
|
247
|
+
EDIFF = 0.1E-04 stopping-criterion for ELM
|
|
248
|
+
LREAL = T real-space projection
|
|
249
|
+
NLSPLINE = F spline interpolate recip. space projectors
|
|
250
|
+
LCOMPAT= F compatible to vasp.4.4
|
|
251
|
+
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
|
|
252
|
+
LMAXPAW = -100 max onsite density
|
|
253
|
+
LMAXMIX = 2 max onsite mixed and CHGCAR
|
|
254
|
+
VOSKOWN= 0 Vosko Wilk Nusair interpolation
|
|
255
|
+
ROPT = -0.00040
|
|
256
|
+
Ionic relaxation
|
|
257
|
+
EDIFFG = -.2E-01 stopping-criterion for IOM
|
|
258
|
+
NSW = 100 number of steps for IOM
|
|
259
|
+
NBLOCK = 1; KBLOCK = 100 inner block; outer block
|
|
260
|
+
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
|
|
261
|
+
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
|
|
262
|
+
ISIF = 3 stress and relaxation
|
|
263
|
+
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
|
|
264
|
+
ISYM = 2 0-nonsym 1-usesym 2-fastsym
|
|
265
|
+
LCORR = T Harris-Foulkes like correction to forces
|
|
266
|
+
|
|
267
|
+
POTIM = 0.5000 time-step for ionic-motion
|
|
268
|
+
TEIN = 0.0 initial temperature
|
|
269
|
+
TEBEG = 0.0; TEEND = 0.0 temperature during run
|
|
270
|
+
SMASS = -3.00 Nose mass-parameter (am)
|
|
271
|
+
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.236E-27a.u.
|
|
272
|
+
SCALEE = 1.0000 scale energy and forces
|
|
273
|
+
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
|
|
274
|
+
PSTRESS= 0.0 pullay stress
|
|
275
|
+
|
|
276
|
+
Mass of Ions in am
|
|
277
|
+
POMASS = 24.30
|
|
278
|
+
Ionic Valenz
|
|
279
|
+
ZVAL = 10.00
|
|
280
|
+
Atomic Wigner-Seitz radii
|
|
281
|
+
RWIGS = -1.00
|
|
282
|
+
virtual crystal weights
|
|
283
|
+
VCA = 1.00
|
|
284
|
+
NELECT = 20.0000 total number of electrons
|
|
285
|
+
NUPDOWN= -1.0000 fix difference up-down
|
|
286
|
+
|
|
287
|
+
DOS related values:
|
|
288
|
+
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
|
|
289
|
+
EFERMI = 0.00
|
|
290
|
+
ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
|
|
291
|
+
|
|
292
|
+
Electronic relaxation 2 (details)
|
|
293
|
+
IALGO = 38 algorithm
|
|
294
|
+
LDIAG = T sub-space diagonalisation (order eigenvalues)
|
|
295
|
+
LSUBROT= T optimize rotation matrix (better conditioning)
|
|
296
|
+
TURBO = 0 0=normal 1=particle mesh
|
|
297
|
+
IRESTART = 0 0=no restart 2=restart with 2 vectors
|
|
298
|
+
NREBOOT = 0 no. of reboots
|
|
299
|
+
NMIN = 0 reboot dimension
|
|
300
|
+
EREF = 0.00 reference energy to select bands
|
|
301
|
+
IMIX = 4 mixing-type and parameters
|
|
302
|
+
AMIX = 0.40; BMIX = 1.00
|
|
303
|
+
AMIX_MAG = 1.60; BMIX_MAG = 1.00
|
|
304
|
+
AMIN = 0.10
|
|
305
|
+
WC = 100.; INIMIX= 1; MIXPRE= 1
|
|
306
|
+
|
|
307
|
+
Intra band minimization:
|
|
308
|
+
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
|
|
309
|
+
EBREAK = 0.17E-06 absolut break condition
|
|
310
|
+
DEPER = 0.30 relativ break condition
|
|
311
|
+
|
|
312
|
+
TIME = 0.40 timestep for ELM
|
|
313
|
+
|
|
314
|
+
volume/ion in A,a.u. = 23.30 157.21
|
|
315
|
+
Fermi-wavevector in a.u.,A,eV,Ry = 1.234936 2.333690 20.749789 1.525066
|
|
316
|
+
Thomas-Fermi vector in A = 2.369606
|
|
317
|
+
|
|
318
|
+
Write flags
|
|
319
|
+
LWAVE = T write WAVECAR
|
|
320
|
+
LCHARG = T write CHGCAR
|
|
321
|
+
LVTOT = F write LOCPOT, total local potential
|
|
322
|
+
LVHAR = F write LOCPOT, Hartree potential only
|
|
323
|
+
LELF = F write electronic localiz. function (ELF)
|
|
324
|
+
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
|
|
325
|
+
|
|
326
|
+
|
|
327
|
+
Dipole corrections
|
|
328
|
+
LMONO = F monopole corrections only (constant potential shift)
|
|
329
|
+
LDIPOL = F correct potential (dipole corrections)
|
|
330
|
+
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
|
|
331
|
+
EPSILON= 1.0000000 bulk dielectric constant
|
|
332
|
+
|
|
333
|
+
Exchange correlation treatment:
|
|
334
|
+
GGA = -- GGA type
|
|
335
|
+
LEXCH = 8 internal setting for exchange type
|
|
336
|
+
VOSKOWN= 0 Vosko Wilk Nusair interpolation
|
|
337
|
+
LHFCALC = F Hartree Fock is set to
|
|
338
|
+
LHFONE = F Hartree Fock one center treatment
|
|
339
|
+
AEXX = 0.0000 exact exchange contribution
|
|
340
|
+
|
|
341
|
+
Linear response parameters
|
|
342
|
+
LEPSILON= F determine dielectric tensor
|
|
343
|
+
LRPA = F only Hartree local field effects (RPA)
|
|
344
|
+
LNABLA = F use nabla operator in PAW spheres
|
|
345
|
+
LVEL = F velocity operator in full k-point grid
|
|
346
|
+
LINTERFAST= F fast interpolation
|
|
347
|
+
KINTER = 0 interpolate to denser k-point grid
|
|
348
|
+
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
|
|
349
|
+
OMEGAMAX= -1.0 maximum frequency
|
|
350
|
+
RTIME = 0.100 relaxation time in fs
|
|
351
|
+
|
|
352
|
+
Orbital magnetization related:
|
|
353
|
+
ORBITALMAG= F switch on orbital magnetization
|
|
354
|
+
LCHIMAG = F perturbation theory with respect to B field
|
|
355
|
+
DQ = 0.001000 dq finite difference perturbation B field
|
|
356
|
+
|
|
357
|
+
|
|
358
|
+
|
|
359
|
+
--------------------------------------------------------------------------------------------------------
|
|
360
|
+
|
|
361
|
+
|
|
362
|
+
conjugate gradient relaxation of ions
|
|
363
|
+
charge density and potential will be updated during run
|
|
364
|
+
spin polarized calculation
|
|
365
|
+
Variant of blocked Davidson
|
|
366
|
+
Davidson routine will perform the subspace rotation
|
|
367
|
+
perform sub-space diagonalisation
|
|
368
|
+
after iterative eigenvector-optimisation
|
|
369
|
+
modified Broyden-mixing scheme, WC = 100.0
|
|
370
|
+
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
|
|
371
|
+
Hartree-type preconditioning will be used
|
|
372
|
+
using additional bands 5
|
|
373
|
+
real space projection scheme for non local part
|
|
374
|
+
calculate Harris-corrections to forces
|
|
375
|
+
(improved forces if not selfconsistent)
|
|
376
|
+
use gradient corrections
|
|
377
|
+
use of overlap-Matrix (Vanderbilt PP)
|
|
378
|
+
Gauss-broadening in eV SIGMA = 0.10
|
|
379
|
+
|
|
380
|
+
|
|
381
|
+
--------------------------------------------------------------------------------------------------------
|
|
382
|
+
|
|
383
|
+
|
|
384
|
+
energy-cutoff : 800.00
|
|
385
|
+
volume of cell : 46.59
|
|
386
|
+
direct lattice vectors reciprocal lattice vectors
|
|
387
|
+
3.212500095 0.000000000 0.000000000 0.311284037 0.179719923 0.000000000
|
|
388
|
+
-1.606250048 2.782106692 0.000000000 0.000000000 0.359439846 0.000000000
|
|
389
|
+
0.000000000 0.000000000 5.213200092 0.000000000 0.000000000 0.191820759
|
|
390
|
+
|
|
391
|
+
length of vectors
|
|
392
|
+
3.212500095 3.212500095 5.213200092 0.359439846 0.359439846 0.191820759
|
|
393
|
+
|
|
394
|
+
|
|
395
|
+
|
|
396
|
+
k-points in units of 2pi/SCALE and weight: Automatic mesh
|
|
397
|
+
0.00000000 0.00000000 0.00000000 0.016
|
|
398
|
+
0.07782101 0.04492998 0.00000000 0.094
|
|
399
|
+
0.15564202 0.08985996 0.00000000 0.047
|
|
400
|
+
0.07782101 0.13478994 0.00000000 0.094
|
|
401
|
+
0.00000000 0.00000000 0.04795519 0.031
|
|
402
|
+
0.07782101 0.04492998 0.04795519 0.188
|
|
403
|
+
0.15564202 0.08985996 0.04795519 0.094
|
|
404
|
+
0.07782101 0.13478994 0.04795519 0.188
|
|
405
|
+
0.00000000 0.00000000 0.09591038 0.016
|
|
406
|
+
0.07782101 0.04492998 0.09591038 0.094
|
|
407
|
+
0.15564202 0.08985996 0.09591038 0.047
|
|
408
|
+
0.07782101 0.13478994 0.09591038 0.094
|
|
409
|
+
|
|
410
|
+
k-points in reciprocal lattice and weights: Automatic mesh
|
|
411
|
+
0.00000000 0.00000000 0.00000000 0.016
|
|
412
|
+
0.25000000 0.00000000 0.00000000 0.094
|
|
413
|
+
0.50000000 0.00000000 0.00000000 0.047
|
|
414
|
+
0.25000000 0.25000000 0.00000000 0.094
|
|
415
|
+
0.00000000 0.00000000 0.25000000 0.031
|
|
416
|
+
0.25000000 0.00000000 0.25000000 0.188
|
|
417
|
+
0.50000000 0.00000000 0.25000000 0.094
|
|
418
|
+
0.25000000 0.25000000 0.25000000 0.188
|
|
419
|
+
0.00000000 0.00000000 0.50000000 0.016
|
|
420
|
+
0.25000000 0.00000000 0.50000000 0.094
|
|
421
|
+
0.50000000 0.00000000 0.50000000 0.047
|
|
422
|
+
0.25000000 0.25000000 0.50000000 0.094
|
|
423
|
+
|
|
424
|
+
position of ions in fractional coordinates (direct lattice)
|
|
425
|
+
0.33333334 0.66666669 0.25000000
|
|
426
|
+
0.66666663 0.33333331 0.75000000
|
|
427
|
+
|
|
428
|
+
position of ions in cartesian coordinates (Angst):
|
|
429
|
+
0.00000000 1.85473785 1.30330002
|
|
430
|
+
1.60624995 0.92736884 3.90990007
|
|
431
|
+
|
|
432
|
+
|
|
433
|
+
|
|
434
|
+
--------------------------------------------------------------------------------------------------------
|
|
435
|
+
|
|
436
|
+
|
|
437
|
+
k-point 1 : 0.00000.00000.0000 plane waves: 2359
|
|
438
|
+
k-point 2 : 0.25000.00000.0000 plane waves: 2397
|
|
439
|
+
k-point 3 : 0.50000.00000.0000 plane waves: 2376
|
|
440
|
+
k-point 4 : 0.25000.25000.0000 plane waves: 2391
|
|
441
|
+
k-point 5 : 0.00000.00000.2500 plane waves: 2436
|
|
442
|
+
k-point 6 : 0.25000.00000.2500 plane waves: 2391
|
|
443
|
+
k-point 7 : 0.50000.00000.2500 plane waves: 2392
|
|
444
|
+
k-point 8 : 0.25000.25000.2500 plane waves: 2395
|
|
445
|
+
k-point 9 : 0.00000.00000.5000 plane waves: 2424
|
|
446
|
+
k-point 10 : 0.25000.00000.5000 plane waves: 2396
|
|
447
|
+
k-point 11 : 0.50000.00000.5000 plane waves: 2400
|
|
448
|
+
k-point 12 : 0.25000.25000.5000 plane waves: 2384
|
|
449
|
+
|
|
450
|
+
maximum and minimum number of plane-waves per node : 2436 2359
|
|
451
|
+
|
|
452
|
+
maximum number of plane-waves: 2436
|
|
453
|
+
maximum index in each direction:
|
|
454
|
+
IXMAX= 7 IYMAX= 7 IZMAX= 12
|
|
455
|
+
IXMIN= -7 IYMIN= -7 IZMIN= -12
|
|
456
|
+
|
|
457
|
+
NGX is ok and might be reduce to 30
|
|
458
|
+
NGY is ok and might be reduce to 30
|
|
459
|
+
WARNING: aliasing errors must be expected set NGZ to 50 to avoid them
|
|
460
|
+
aliasing errors are usually negligible using standard VASP settings
|
|
461
|
+
and one can safely disregard these warnings
|
|
462
|
+
|
|
463
|
+
serial 3D FFT for wavefunctions
|
|
464
|
+
parallel 3D FFT for charge:
|
|
465
|
+
minimum data exchange during FFTs selected (reduces bandwidth)
|
|
466
|
+
|
|
467
|
+
|
|
468
|
+
total amount of memory used by VASP on root node 66397. kBytes
|
|
469
|
+
========================================================================
|
|
470
|
+
|
|
471
|
+
base : 30000. kBytes
|
|
472
|
+
nonlr-proj: 805. kBytes
|
|
473
|
+
fftplans : 6024. kBytes
|
|
474
|
+
grid : 15355. kBytes
|
|
475
|
+
one-center: 32. kBytes
|
|
476
|
+
wavefun : 14181. kBytes
|
|
477
|
+
|
|
478
|
+
Broyden mixing: mesh for mixing (old mesh)
|
|
479
|
+
NGX = 15 NGY = 15 NGZ = 25
|
|
480
|
+
(NGX = 48 NGY = 48 NGZ = 70)
|
|
481
|
+
gives a total of 5625 points
|
|
482
|
+
|
|
483
|
+
initial charge density was supplied:
|
|
484
|
+
charge density of overlapping atoms calculated
|
|
485
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
486
|
+
keeping initial charge density in first step
|
|
487
|
+
|
|
488
|
+
|
|
489
|
+
--------------------------------------------------------------------------------------------------------
|
|
490
|
+
|
|
491
|
+
|
|
492
|
+
Maximum index for non-local projection operator 3053
|
|
493
|
+
Maximum index for augmentation-charges 5720 (set IRDMAX)
|
|
494
|
+
|
|
495
|
+
|
|
496
|
+
--------------------------------------------------------------------------------------------------------
|
|
497
|
+
|
|
498
|
+
|
|
499
|
+
First call to EWALD: gamma= 0.493
|
|
500
|
+
Maximum number of real-space cells 3x 3x 2
|
|
501
|
+
Maximum number of reciprocal cells 3x 3x 4
|
|
502
|
+
|
|
503
|
+
FEWALD: cpu time 0.00: real time 0.00
|
|
504
|
+
|
|
505
|
+
|
|
506
|
+
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
|
507
|
+
|
|
508
|
+
|
|
509
|
+
POTLOK: cpu time 0.45: real time 0.41
|
|
510
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
511
|
+
EDDAV: cpu time 30.09: real time 7.74
|
|
512
|
+
DOS: cpu time 0.00: real time 0.00
|
|
513
|
+
--------------------------------------------
|
|
514
|
+
LOOP: cpu time 30.58: real time 8.18
|
|
515
|
+
|
|
516
|
+
eigenvalue-minimisations : 784
|
|
517
|
+
total energy-change (2. order) : 0.2302472E+03 (-0.1721497E+04)
|
|
518
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
519
|
+
augmentation part 20.0000000 magnetization 2.0000000
|
|
520
|
+
|
|
521
|
+
Free energy of the ion-electron system (eV)
|
|
522
|
+
---------------------------------------------------
|
|
523
|
+
alpha Z PSCENC = 62.26864245
|
|
524
|
+
Ewald energy TEWEN = -1456.16669307
|
|
525
|
+
-1/2 Hartree DENC = -1247.02006200
|
|
526
|
+
-exchange EXHF = 0.00000000
|
|
527
|
+
-V(xc)+E(xc) XCENC = 131.26702643
|
|
528
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
529
|
+
entropy T*S EENTRO = -0.00461646
|
|
530
|
+
eigenvalues EBANDS = -539.05809995
|
|
531
|
+
atomic energy EATOM = 3456.84891727
|
|
532
|
+
---------------------------------------------------
|
|
533
|
+
free energy TOTEN = 230.24718592 eV
|
|
534
|
+
|
|
535
|
+
energy without entropy = 230.25180238 energy(sigma->0) = 230.24949415
|
|
536
|
+
|
|
537
|
+
|
|
538
|
+
--------------------------------------------------------------------------------------------------------
|
|
539
|
+
|
|
540
|
+
|
|
541
|
+
|
|
542
|
+
|
|
543
|
+
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
|
544
|
+
|
|
545
|
+
|
|
546
|
+
EDDAV: cpu time 30.13: real time 7.74
|
|
547
|
+
DOS: cpu time 0.00: real time 0.00
|
|
548
|
+
--------------------------------------------
|
|
549
|
+
LOOP: cpu time 30.16: real time 7.75
|
|
550
|
+
|
|
551
|
+
eigenvalue-minimisations : 783
|
|
552
|
+
total energy-change (2. order) :-0.2063964E+03 (-0.2035814E+03)
|
|
553
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
554
|
+
augmentation part 20.0000000 magnetization 2.0000000
|
|
555
|
+
|
|
556
|
+
Free energy of the ion-electron system (eV)
|
|
557
|
+
---------------------------------------------------
|
|
558
|
+
alpha Z PSCENC = 62.26864245
|
|
559
|
+
Ewald energy TEWEN = -1456.16669307
|
|
560
|
+
-1/2 Hartree DENC = -1247.02006200
|
|
561
|
+
-exchange EXHF = 0.00000000
|
|
562
|
+
-V(xc)+E(xc) XCENC = 131.26702643
|
|
563
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
564
|
+
entropy T*S EENTRO = -0.00170583
|
|
565
|
+
eigenvalues EBANDS = -745.45744785
|
|
566
|
+
atomic energy EATOM = 3456.84891727
|
|
567
|
+
---------------------------------------------------
|
|
568
|
+
free energy TOTEN = 23.85074865 eV
|
|
569
|
+
|
|
570
|
+
energy without entropy = 23.85245448 energy(sigma->0) = 23.85160157
|
|
571
|
+
|
|
572
|
+
|
|
573
|
+
--------------------------------------------------------------------------------------------------------
|
|
574
|
+
|
|
575
|
+
|
|
576
|
+
|
|
577
|
+
|
|
578
|
+
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
|
579
|
+
|
|
580
|
+
|
|
581
|
+
EDDAV: cpu time 46.81: real time 11.99
|
|
582
|
+
DOS: cpu time 0.00: real time 0.00
|
|
583
|
+
--------------------------------------------
|
|
584
|
+
LOOP: cpu time 46.83: real time 12.00
|
|
585
|
+
|
|
586
|
+
eigenvalue-minimisations : 1349
|
|
587
|
+
total energy-change (2. order) :-0.2435534E+02 (-0.2411517E+02)
|
|
588
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
589
|
+
augmentation part 20.0000000 magnetization 2.0000000
|
|
590
|
+
|
|
591
|
+
Free energy of the ion-electron system (eV)
|
|
592
|
+
---------------------------------------------------
|
|
593
|
+
alpha Z PSCENC = 62.26864245
|
|
594
|
+
Ewald energy TEWEN = -1456.16669307
|
|
595
|
+
-1/2 Hartree DENC = -1247.02006200
|
|
596
|
+
-exchange EXHF = 0.00000000
|
|
597
|
+
-V(xc)+E(xc) XCENC = 131.26702643
|
|
598
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
599
|
+
entropy T*S EENTRO = -0.00551113
|
|
600
|
+
eigenvalues EBANDS = -769.80898215
|
|
601
|
+
atomic energy EATOM = 3456.84891727
|
|
602
|
+
---------------------------------------------------
|
|
603
|
+
free energy TOTEN = -0.50459095 eV
|
|
604
|
+
|
|
605
|
+
energy without entropy = -0.49907982 energy(sigma->0) = -0.50183538
|
|
606
|
+
|
|
607
|
+
|
|
608
|
+
--------------------------------------------------------------------------------------------------------
|
|
609
|
+
|
|
610
|
+
|
|
611
|
+
|
|
612
|
+
|
|
613
|
+
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
|
614
|
+
|
|
615
|
+
|
|
616
|
+
EDDAV: cpu time 30.47: real time 7.84
|
|
617
|
+
DOS: cpu time 0.00: real time 0.00
|
|
618
|
+
--------------------------------------------
|
|
619
|
+
LOOP: cpu time 30.50: real time 7.84
|
|
620
|
+
|
|
621
|
+
eigenvalue-minimisations : 797
|
|
622
|
+
total energy-change (2. order) :-0.1821964E+01 (-0.1815626E+01)
|
|
623
|
+
number of electron 20.0000000 magnetization 2.0000000
|
|
624
|
+
augmentation part 20.0000000 magnetization 2.0000000
|
|
625
|
+
|
|
626
|
+
Free energy of the ion-electron system (eV)
|
|
627
|
+
---------------------------------------------------
|
|
628
|
+
alpha Z PSCENC = 62.26864245
|
|
629
|
+
Ewald energy TEWEN = -1456.16669307
|
|
630
|
+
-1/2 Hartree DENC = -1247.02006200
|
|
631
|
+
-exchange EXHF = 0.00000000
|
|
632
|
+
-V(xc)+E(xc) XCENC = 131.26702643
|
|
633
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
634
|
+
entropy T*S EENTRO = -0.00906497
|
|
635
|
+
eigenvalues EBANDS = -771.62739242
|
|
636
|
+
atomic energy EATOM = 3456.84891727
|
|
637
|
+
---------------------------------------------------
|
|
638
|
+
free energy TOTEN = -2.32655506 eV
|
|
639
|
+
|
|
640
|
+
energy without entropy = -2.31749010 energy(sigma->0) = -2.32202258
|
|
641
|
+
|
|
642
|
+
|
|
643
|
+
--------------------------------------------------------------------------------------------------------
|
|
644
|
+
|
|
645
|
+
|
|
646
|
+
|
|
647
|
+
|
|
648
|
+
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
|
649
|
+
|
|
650
|
+
|
|
651
|
+
EDDAV: cpu time 39.47: real time 10.08
|
|
652
|
+
DOS: cpu time 0.01: real time 0.00
|
|
653
|
+
CHARGE: cpu time 1.07: real time 0.54
|
|
654
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
655
|
+
--------------------------------------------
|
|
656
|
+
LOOP: cpu time 40.58: real time 10.63
|
|
657
|
+
|
|
658
|
+
eigenvalue-minimisations : 1094
|
|
659
|
+
total energy-change (2. order) :-0.1016411E+00 (-0.1016244E+00)
|
|
660
|
+
number of electron 20.0000049 magnetization 0.2735061
|
|
661
|
+
augmentation part 7.2017615 magnetization 0.0592568
|
|
662
|
+
|
|
663
|
+
Broyden mixing:
|
|
664
|
+
rms(total) = 0.14331E+01 rms(broyden)= 0.14331E+01
|
|
665
|
+
rms(prec ) = 0.14647E+01
|
|
666
|
+
weight for this iteration 100.00
|
|
667
|
+
|
|
668
|
+
Free energy of the ion-electron system (eV)
|
|
669
|
+
---------------------------------------------------
|
|
670
|
+
alpha Z PSCENC = 62.26864245
|
|
671
|
+
Ewald energy TEWEN = -1456.16669307
|
|
672
|
+
-1/2 Hartree DENC = -1247.02006200
|
|
673
|
+
-exchange EXHF = 0.00000000
|
|
674
|
+
-V(xc)+E(xc) XCENC = 131.26702643
|
|
675
|
+
PAW double counting = 2379.29824340 -2557.18617214
|
|
676
|
+
entropy T*S EENTRO = -0.00895066
|
|
677
|
+
eigenvalues EBANDS = -771.72914787
|
|
678
|
+
atomic energy EATOM = 3456.84891727
|
|
679
|
+
---------------------------------------------------
|
|
680
|
+
free energy TOTEN = -2.42819620 eV
|
|
681
|
+
|
|
682
|
+
energy without entropy = -2.41924554 energy(sigma->0) = -2.42372087
|
|
683
|
+
|
|
684
|
+
|
|
685
|
+
--------------------------------------------------------------------------------------------------------
|
|
686
|
+
|
|
687
|
+
|
|
688
|
+
|
|
689
|
+
|
|
690
|
+
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
|
691
|
+
|
|
692
|
+
|
|
693
|
+
POTLOK: cpu time 0.40: real time 0.40
|
|
694
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
695
|
+
EDDAV: cpu time 36.15: real time 9.30
|
|
696
|
+
DOS: cpu time 0.01: real time 0.00
|
|
697
|
+
CHARGE: cpu time 0.83: real time 0.54
|
|
698
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
699
|
+
--------------------------------------------
|
|
700
|
+
LOOP: cpu time 37.43: real time 10.28
|
|
701
|
+
|
|
702
|
+
eigenvalue-minimisations : 993
|
|
703
|
+
total energy-change (2. order) :-0.5382446E+00 (-0.4184615E-01)
|
|
704
|
+
number of electron 20.0000048 magnetization 0.2352145
|
|
705
|
+
augmentation part 7.1892933 magnetization -0.0174858
|
|
706
|
+
|
|
707
|
+
Broyden mixing:
|
|
708
|
+
rms(total) = 0.63057E+00 rms(broyden)= 0.63057E+00
|
|
709
|
+
rms(prec ) = 0.65478E+00
|
|
710
|
+
weight for this iteration 100.00
|
|
711
|
+
|
|
712
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
713
|
+
average eigenvalue GAMMA= 0.7015
|
|
714
|
+
0.7015
|
|
715
|
+
|
|
716
|
+
Free energy of the ion-electron system (eV)
|
|
717
|
+
---------------------------------------------------
|
|
718
|
+
alpha Z PSCENC = 62.26864245
|
|
719
|
+
Ewald energy TEWEN = -1456.16669307
|
|
720
|
+
-1/2 Hartree DENC = -1236.09075645
|
|
721
|
+
-exchange EXHF = 0.00000000
|
|
722
|
+
-V(xc)+E(xc) XCENC = 130.68111492
|
|
723
|
+
PAW double counting = 2318.42023767 -2503.33754715
|
|
724
|
+
entropy T*S EENTRO = -0.00706883
|
|
725
|
+
eigenvalues EBANDS = -775.58328765
|
|
726
|
+
atomic energy EATOM = 3456.84891727
|
|
727
|
+
---------------------------------------------------
|
|
728
|
+
free energy TOTEN = -2.96644084 eV
|
|
729
|
+
|
|
730
|
+
energy without entropy = -2.95937201 energy(sigma->0) = -2.96290643
|
|
731
|
+
|
|
732
|
+
|
|
733
|
+
--------------------------------------------------------------------------------------------------------
|
|
734
|
+
|
|
735
|
+
|
|
736
|
+
|
|
737
|
+
|
|
738
|
+
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
|
739
|
+
|
|
740
|
+
|
|
741
|
+
POTLOK: cpu time 0.40: real time 0.40
|
|
742
|
+
SETDIJ: cpu time 0.02: real time 0.03
|
|
743
|
+
EDDAV: cpu time 29.37: real time 7.56
|
|
744
|
+
DOS: cpu time 0.01: real time 0.00
|
|
745
|
+
CHARGE: cpu time 1.02: real time 0.54
|
|
746
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
747
|
+
--------------------------------------------
|
|
748
|
+
LOOP: cpu time 30.83: real time 8.54
|
|
749
|
+
|
|
750
|
+
eigenvalue-minimisations : 762
|
|
751
|
+
total energy-change (2. order) :-0.1822864E+00 (-0.8407723E-02)
|
|
752
|
+
number of electron 20.0000049 magnetization -0.0137595
|
|
753
|
+
augmentation part 7.1980038 magnetization -0.1038351
|
|
754
|
+
|
|
755
|
+
Broyden mixing:
|
|
756
|
+
rms(total) = 0.16337E+00 rms(broyden)= 0.16337E+00
|
|
757
|
+
rms(prec ) = 0.21079E+00
|
|
758
|
+
weight for this iteration 100.00
|
|
759
|
+
|
|
760
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
761
|
+
average eigenvalue GAMMA= 1.0121
|
|
762
|
+
1.3407 0.6835
|
|
763
|
+
|
|
764
|
+
Free energy of the ion-electron system (eV)
|
|
765
|
+
---------------------------------------------------
|
|
766
|
+
alpha Z PSCENC = 62.26864245
|
|
767
|
+
Ewald energy TEWEN = -1456.16669307
|
|
768
|
+
-1/2 Hartree DENC = -1231.52125853
|
|
769
|
+
-exchange EXHF = 0.00000000
|
|
770
|
+
-V(xc)+E(xc) XCENC = 130.40232911
|
|
771
|
+
PAW double counting = 2293.72496977 -2481.65305260
|
|
772
|
+
entropy T*S EENTRO = -0.00785218
|
|
773
|
+
eigenvalues EBANDS = -777.04472942
|
|
774
|
+
atomic energy EATOM = 3456.84891727
|
|
775
|
+
---------------------------------------------------
|
|
776
|
+
free energy TOTEN = -3.14872721 eV
|
|
777
|
+
|
|
778
|
+
energy without entropy = -3.14087503 energy(sigma->0) = -3.14480112
|
|
779
|
+
|
|
780
|
+
|
|
781
|
+
--------------------------------------------------------------------------------------------------------
|
|
782
|
+
|
|
783
|
+
|
|
784
|
+
|
|
785
|
+
|
|
786
|
+
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
|
787
|
+
|
|
788
|
+
|
|
789
|
+
POTLOK: cpu time 0.39: real time 0.39
|
|
790
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
791
|
+
EDDAV: cpu time 30.15: real time 7.72
|
|
792
|
+
DOS: cpu time 0.00: real time 0.00
|
|
793
|
+
CHARGE: cpu time 0.76: real time 0.54
|
|
794
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
795
|
+
--------------------------------------------
|
|
796
|
+
LOOP: cpu time 31.33: real time 8.69
|
|
797
|
+
|
|
798
|
+
eigenvalue-minimisations : 783
|
|
799
|
+
total energy-change (2. order) : 0.5029013E-04 (-0.3539518E-02)
|
|
800
|
+
number of electron 20.0000049 magnetization -0.0628084
|
|
801
|
+
augmentation part 7.1977950 magnetization -0.0302068
|
|
802
|
+
|
|
803
|
+
Broyden mixing:
|
|
804
|
+
rms(total) = 0.59610E-01 rms(broyden)= 0.59610E-01
|
|
805
|
+
rms(prec ) = 0.69960E-01
|
|
806
|
+
weight for this iteration 100.00
|
|
807
|
+
|
|
808
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
809
|
+
average eigenvalue GAMMA= 1.1665
|
|
810
|
+
2.1079 0.7437 0.6478
|
|
811
|
+
|
|
812
|
+
Free energy of the ion-electron system (eV)
|
|
813
|
+
---------------------------------------------------
|
|
814
|
+
alpha Z PSCENC = 62.26864245
|
|
815
|
+
Ewald energy TEWEN = -1456.16669307
|
|
816
|
+
-1/2 Hartree DENC = -1222.28009878
|
|
817
|
+
-exchange EXHF = 0.00000000
|
|
818
|
+
-V(xc)+E(xc) XCENC = 130.06498485
|
|
819
|
+
PAW double counting = 2245.13011572 -2439.07464018
|
|
820
|
+
entropy T*S EENTRO = -0.00443807
|
|
821
|
+
eigenvalues EBANDS = -779.93546710
|
|
822
|
+
atomic energy EATOM = 3456.84891727
|
|
823
|
+
---------------------------------------------------
|
|
824
|
+
free energy TOTEN = -3.14867692 eV
|
|
825
|
+
|
|
826
|
+
energy without entropy = -3.14423885 energy(sigma->0) = -3.14645788
|
|
827
|
+
|
|
828
|
+
|
|
829
|
+
--------------------------------------------------------------------------------------------------------
|
|
830
|
+
|
|
831
|
+
|
|
832
|
+
|
|
833
|
+
|
|
834
|
+
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
|
835
|
+
|
|
836
|
+
|
|
837
|
+
POTLOK: cpu time 0.39: real time 0.40
|
|
838
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
839
|
+
EDDAV: cpu time 36.53: real time 9.33
|
|
840
|
+
DOS: cpu time 0.01: real time 0.00
|
|
841
|
+
CHARGE: cpu time 1.04: real time 0.54
|
|
842
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
843
|
+
--------------------------------------------
|
|
844
|
+
LOOP: cpu time 38.01: real time 10.31
|
|
845
|
+
|
|
846
|
+
eigenvalue-minimisations : 996
|
|
847
|
+
total energy-change (2. order) :-0.4179920E-02 (-0.2791105E-03)
|
|
848
|
+
number of electron 20.0000049 magnetization -0.0159076
|
|
849
|
+
augmentation part 7.1932000 magnetization 0.0004179
|
|
850
|
+
|
|
851
|
+
Broyden mixing:
|
|
852
|
+
rms(total) = 0.11831E-01 rms(broyden)= 0.11829E-01
|
|
853
|
+
rms(prec ) = 0.16941E-01
|
|
854
|
+
weight for this iteration 100.00
|
|
855
|
+
|
|
856
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
857
|
+
average eigenvalue GAMMA= 1.1876
|
|
858
|
+
2.3318 1.0380 0.6750 0.7057
|
|
859
|
+
|
|
860
|
+
Free energy of the ion-electron system (eV)
|
|
861
|
+
---------------------------------------------------
|
|
862
|
+
alpha Z PSCENC = 62.26864245
|
|
863
|
+
Ewald energy TEWEN = -1456.16669307
|
|
864
|
+
-1/2 Hartree DENC = -1219.85494961
|
|
865
|
+
-exchange EXHF = 0.00000000
|
|
866
|
+
-V(xc)+E(xc) XCENC = 129.98060555
|
|
867
|
+
PAW double counting = 2233.82945270 -2429.27209713
|
|
868
|
+
entropy T*S EENTRO = -0.00446590
|
|
869
|
+
eigenvalues EBANDS = -780.78226909
|
|
870
|
+
atomic energy EATOM = 3456.84891727
|
|
871
|
+
---------------------------------------------------
|
|
872
|
+
free energy TOTEN = -3.15285684 eV
|
|
873
|
+
|
|
874
|
+
energy without entropy = -3.14839094 energy(sigma->0) = -3.15062389
|
|
875
|
+
|
|
876
|
+
|
|
877
|
+
--------------------------------------------------------------------------------------------------------
|
|
878
|
+
|
|
879
|
+
|
|
880
|
+
|
|
881
|
+
|
|
882
|
+
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
|
883
|
+
|
|
884
|
+
|
|
885
|
+
POTLOK: cpu time 0.39: real time 0.40
|
|
886
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
887
|
+
EDDAV: cpu time 31.81: real time 8.22
|
|
888
|
+
DOS: cpu time 0.01: real time 0.00
|
|
889
|
+
CHARGE: cpu time 1.07: real time 0.54
|
|
890
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
891
|
+
--------------------------------------------
|
|
892
|
+
LOOP: cpu time 33.33: real time 9.20
|
|
893
|
+
|
|
894
|
+
eigenvalue-minimisations : 848
|
|
895
|
+
total energy-change (2. order) :-0.5492931E-03 (-0.1282035E-03)
|
|
896
|
+
number of electron 20.0000049 magnetization 0.0100092
|
|
897
|
+
augmentation part 7.1923443 magnetization 0.0146615
|
|
898
|
+
|
|
899
|
+
Broyden mixing:
|
|
900
|
+
rms(total) = 0.46455E-02 rms(broyden)= 0.46453E-02
|
|
901
|
+
rms(prec ) = 0.82855E-02
|
|
902
|
+
weight for this iteration 100.00
|
|
903
|
+
|
|
904
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
905
|
+
average eigenvalue GAMMA= 1.2200
|
|
906
|
+
2.3467 1.4773 0.8905 0.7075 0.6781
|
|
907
|
+
|
|
908
|
+
Free energy of the ion-electron system (eV)
|
|
909
|
+
---------------------------------------------------
|
|
910
|
+
alpha Z PSCENC = 62.26864245
|
|
911
|
+
Ewald energy TEWEN = -1456.16669307
|
|
912
|
+
-1/2 Hartree DENC = -1219.55644420
|
|
913
|
+
-exchange EXHF = 0.00000000
|
|
914
|
+
-V(xc)+E(xc) XCENC = 129.97466733
|
|
915
|
+
PAW double counting = 2233.83786225 -2429.37670074
|
|
916
|
+
entropy T*S EENTRO = -0.00450238
|
|
917
|
+
eigenvalues EBANDS = -780.97915503
|
|
918
|
+
atomic energy EATOM = 3456.84891727
|
|
919
|
+
---------------------------------------------------
|
|
920
|
+
free energy TOTEN = -3.15340613 eV
|
|
921
|
+
|
|
922
|
+
energy without entropy = -3.14890375 energy(sigma->0) = -3.15115494
|
|
923
|
+
|
|
924
|
+
|
|
925
|
+
--------------------------------------------------------------------------------------------------------
|
|
926
|
+
|
|
927
|
+
|
|
928
|
+
|
|
929
|
+
|
|
930
|
+
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
|
931
|
+
|
|
932
|
+
|
|
933
|
+
POTLOK: cpu time 0.40: real time 0.40
|
|
934
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
935
|
+
EDDAV: cpu time 32.44: real time 8.36
|
|
936
|
+
DOS: cpu time 0.01: real time 0.00
|
|
937
|
+
CHARGE: cpu time 0.66: real time 0.54
|
|
938
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
939
|
+
--------------------------------------------
|
|
940
|
+
LOOP: cpu time 33.53: real time 9.34
|
|
941
|
+
|
|
942
|
+
eigenvalue-minimisations : 867
|
|
943
|
+
total energy-change (2. order) : 0.2102879E-04 (-0.1484180E-04)
|
|
944
|
+
number of electron 20.0000049 magnetization 0.0056846
|
|
945
|
+
augmentation part 7.1916338 magnetization 0.0021431
|
|
946
|
+
|
|
947
|
+
Broyden mixing:
|
|
948
|
+
rms(total) = 0.23937E-02 rms(broyden)= 0.23935E-02
|
|
949
|
+
rms(prec ) = 0.31647E-02
|
|
950
|
+
weight for this iteration 100.00
|
|
951
|
+
|
|
952
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
953
|
+
average eigenvalue GAMMA= 1.1792
|
|
954
|
+
2.3507 1.6871 0.9154 0.6554 0.7334 0.7334
|
|
955
|
+
|
|
956
|
+
Free energy of the ion-electron system (eV)
|
|
957
|
+
---------------------------------------------------
|
|
958
|
+
alpha Z PSCENC = 62.26864245
|
|
959
|
+
Ewald energy TEWEN = -1456.16669307
|
|
960
|
+
-1/2 Hartree DENC = -1219.34358275
|
|
961
|
+
-exchange EXHF = 0.00000000
|
|
962
|
+
-V(xc)+E(xc) XCENC = 129.97179932
|
|
963
|
+
PAW double counting = 2234.38975891 -2429.95346151
|
|
964
|
+
entropy T*S EENTRO = -0.00451376
|
|
965
|
+
eigenvalues EBANDS = -781.16425195
|
|
966
|
+
atomic energy EATOM = 3456.84891727
|
|
967
|
+
---------------------------------------------------
|
|
968
|
+
free energy TOTEN = -3.15338510 eV
|
|
969
|
+
|
|
970
|
+
energy without entropy = -3.14887134 energy(sigma->0) = -3.15112822
|
|
971
|
+
|
|
972
|
+
|
|
973
|
+
--------------------------------------------------------------------------------------------------------
|
|
974
|
+
|
|
975
|
+
|
|
976
|
+
|
|
977
|
+
|
|
978
|
+
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
|
979
|
+
|
|
980
|
+
|
|
981
|
+
POTLOK: cpu time 0.40: real time 0.40
|
|
982
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
983
|
+
EDDAV: cpu time 27.18: real time 6.99
|
|
984
|
+
DOS: cpu time 0.01: real time 0.00
|
|
985
|
+
CHARGE: cpu time 0.74: real time 0.54
|
|
986
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
987
|
+
--------------------------------------------
|
|
988
|
+
LOOP: cpu time 28.38: real time 7.97
|
|
989
|
+
|
|
990
|
+
eigenvalue-minimisations : 682
|
|
991
|
+
total energy-change (2. order) :-0.3097758E-04 (-0.3926904E-05)
|
|
992
|
+
number of electron 20.0000049 magnetization 0.0005049
|
|
993
|
+
augmentation part 7.1912088 magnetization -0.0009589
|
|
994
|
+
|
|
995
|
+
Broyden mixing:
|
|
996
|
+
rms(total) = 0.13143E-02 rms(broyden)= 0.13142E-02
|
|
997
|
+
rms(prec ) = 0.14922E-02
|
|
998
|
+
weight for this iteration 100.00
|
|
999
|
+
|
|
1000
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
1001
|
+
average eigenvalue GAMMA= 1.3201
|
|
1002
|
+
2.4470 2.4470 1.4662 0.8577 0.6987 0.6987 0.6253
|
|
1003
|
+
|
|
1004
|
+
Free energy of the ion-electron system (eV)
|
|
1005
|
+
---------------------------------------------------
|
|
1006
|
+
alpha Z PSCENC = 62.26864245
|
|
1007
|
+
Ewald energy TEWEN = -1456.16669307
|
|
1008
|
+
-1/2 Hartree DENC = -1219.27681376
|
|
1009
|
+
-exchange EXHF = 0.00000000
|
|
1010
|
+
-V(xc)+E(xc) XCENC = 129.97082002
|
|
1011
|
+
PAW double counting = 2234.57717452 -2430.14341321
|
|
1012
|
+
entropy T*S EENTRO = -0.00451607
|
|
1013
|
+
eigenvalues EBANDS = -781.22753422
|
|
1014
|
+
atomic energy EATOM = 3456.84891727
|
|
1015
|
+
---------------------------------------------------
|
|
1016
|
+
free energy TOTEN = -3.15341608 eV
|
|
1017
|
+
|
|
1018
|
+
energy without entropy = -3.14890001 energy(sigma->0) = -3.15115804
|
|
1019
|
+
|
|
1020
|
+
|
|
1021
|
+
--------------------------------------------------------------------------------------------------------
|
|
1022
|
+
|
|
1023
|
+
|
|
1024
|
+
|
|
1025
|
+
|
|
1026
|
+
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
|
1027
|
+
|
|
1028
|
+
|
|
1029
|
+
POTLOK: cpu time 0.40: real time 0.40
|
|
1030
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
1031
|
+
EDDAV: cpu time 19.99: real time 5.15
|
|
1032
|
+
DOS: cpu time 0.01: real time 0.00
|
|
1033
|
+
--------------------------------------------
|
|
1034
|
+
LOOP: cpu time 20.43: real time 5.58
|
|
1035
|
+
|
|
1036
|
+
eigenvalue-minimisations : 437
|
|
1037
|
+
total energy-change (2. order) :-0.7831023E-05 (-0.4921498E-06)
|
|
1038
|
+
number of electron 20.0000049 magnetization 0.0005049
|
|
1039
|
+
augmentation part 7.1912088 magnetization -0.0009589
|
|
1040
|
+
|
|
1041
|
+
Free energy of the ion-electron system (eV)
|
|
1042
|
+
---------------------------------------------------
|
|
1043
|
+
alpha Z PSCENC = 62.26864245
|
|
1044
|
+
Ewald energy TEWEN = -1456.16669307
|
|
1045
|
+
-1/2 Hartree DENC = -1219.26250565
|
|
1046
|
+
-exchange EXHF = 0.00000000
|
|
1047
|
+
-V(xc)+E(xc) XCENC = 129.97115889
|
|
1048
|
+
PAW double counting = 2234.82886690 -2430.37887529
|
|
1049
|
+
entropy T*S EENTRO = -0.00451796
|
|
1050
|
+
eigenvalues EBANDS = -781.25841745
|
|
1051
|
+
atomic energy EATOM = 3456.84891727
|
|
1052
|
+
---------------------------------------------------
|
|
1053
|
+
free energy TOTEN = -3.15342391 eV
|
|
1054
|
+
|
|
1055
|
+
energy without entropy = -3.14890595 energy(sigma->0) = -3.15116493
|
|
1056
|
+
|
|
1057
|
+
|
|
1058
|
+
--------------------------------------------------------------------------------------------------------
|
|
1059
|
+
|
|
1060
|
+
|
|
1061
|
+
|
|
1062
|
+
|
|
1063
|
+
average (electrostatic) potential at core
|
|
1064
|
+
the test charge radii are 0.7298
|
|
1065
|
+
(the norm of the test charge is 1.0000)
|
|
1066
|
+
1 -47.6732 2 -47.6732
|
|
1067
|
+
|
|
1068
|
+
|
|
1069
|
+
|
|
1070
|
+
E-fermi : 2.0613 XC(G=0): -8.6967 alpha+bet : -7.0407
|
|
1071
|
+
|
|
1072
|
+
|
|
1073
|
+
spin component 1
|
|
1074
|
+
|
|
1075
|
+
k-point 1 : 0.0000 0.0000 0.0000
|
|
1076
|
+
band No. band energies occupation
|
|
1077
|
+
1 -73.6607 1.00000
|
|
1078
|
+
2 -73.6575 1.00000
|
|
1079
|
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8 -40.3984 1.00000
|
|
1393
|
+
9 -2.9685 1.00000
|
|
1394
|
+
10 -0.2764 1.00000
|
|
1395
|
+
11 4.8533 0.00000
|
|
1396
|
+
12 6.4734 0.00000
|
|
1397
|
+
13 8.7598 0.00000
|
|
1398
|
+
14 10.4475 0.00000
|
|
1399
|
+
15 11.2191 0.00000
|
|
1400
|
+
|
|
1401
|
+
k-point 7 : 0.5000 0.0000 0.2500
|
|
1402
|
+
band No. band energies occupation
|
|
1403
|
+
1 -73.6579 1.00000
|
|
1404
|
+
2 -73.6573 1.00000
|
|
1405
|
+
3 -40.4388 1.00000
|
|
1406
|
+
4 -40.4355 1.00000
|
|
1407
|
+
5 -40.4219 1.00000
|
|
1408
|
+
6 -40.4168 1.00000
|
|
1409
|
+
7 -40.4082 1.00000
|
|
1410
|
+
8 -40.4012 1.00000
|
|
1411
|
+
9 0.5428 1.00000
|
|
1412
|
+
10 0.5490 1.00000
|
|
1413
|
+
11 3.2265 0.00000
|
|
1414
|
+
12 3.2480 0.00000
|
|
1415
|
+
13 8.1245 0.00000
|
|
1416
|
+
14 8.2887 0.00000
|
|
1417
|
+
15 9.4268 0.00000
|
|
1418
|
+
|
|
1419
|
+
k-point 8 : 0.2500 0.2500 0.2500
|
|
1420
|
+
band No. band energies occupation
|
|
1421
|
+
1 -73.6579 1.00000
|
|
1422
|
+
2 -73.6573 1.00000
|
|
1423
|
+
3 -40.4334 1.00000
|
|
1424
|
+
4 -40.4330 1.00000
|
|
1425
|
+
5 -40.4254 1.00000
|
|
1426
|
+
6 -40.4218 1.00000
|
|
1427
|
+
7 -40.4079 1.00000
|
|
1428
|
+
8 -40.4010 1.00000
|
|
1429
|
+
9 -0.6019 1.00000
|
|
1430
|
+
10 1.9627 0.91840
|
|
1431
|
+
11 3.9346 0.00000
|
|
1432
|
+
12 4.1196 0.00000
|
|
1433
|
+
13 6.3898 0.00000
|
|
1434
|
+
14 6.7791 0.00000
|
|
1435
|
+
15 7.8366 0.00000
|
|
1436
|
+
|
|
1437
|
+
k-point 9 : 0.0000 0.0000 0.5000
|
|
1438
|
+
band No. band energies occupation
|
|
1439
|
+
1 -73.6595 1.00000
|
|
1440
|
+
2 -73.6595 1.00000
|
|
1441
|
+
3 -40.4139 1.00000
|
|
1442
|
+
4 -40.4139 1.00000
|
|
1443
|
+
5 -40.4138 1.00000
|
|
1444
|
+
6 -40.4138 1.00000
|
|
1445
|
+
7 -40.4086 1.00000
|
|
1446
|
+
8 -40.4086 1.00000
|
|
1447
|
+
9 -3.1432 1.00000
|
|
1448
|
+
10 -3.1432 1.00000
|
|
1449
|
+
11 7.3338 0.00000
|
|
1450
|
+
12 7.3338 0.00000
|
|
1451
|
+
13 13.9263 0.00000
|
|
1452
|
+
14 13.9263 0.00000
|
|
1453
|
+
15 13.9263 0.00000
|
|
1454
|
+
|
|
1455
|
+
k-point 10 : 0.2500 0.0000 0.5000
|
|
1456
|
+
band No. band energies occupation
|
|
1457
|
+
1 -73.6585 1.00000
|
|
1458
|
+
2 -73.6585 1.00000
|
|
1459
|
+
3 -40.4267 1.00000
|
|
1460
|
+
4 -40.4267 1.00000
|
|
1461
|
+
5 -40.4166 1.00000
|
|
1462
|
+
6 -40.4166 1.00000
|
|
1463
|
+
7 -40.4054 1.00000
|
|
1464
|
+
8 -40.4054 1.00000
|
|
1465
|
+
9 -1.9487 1.00000
|
|
1466
|
+
10 -1.9487 1.00000
|
|
1467
|
+
11 7.1005 0.00000
|
|
1468
|
+
12 7.1005 0.00000
|
|
1469
|
+
13 8.5937 0.00000
|
|
1470
|
+
14 8.5937 0.00000
|
|
1471
|
+
15 11.3253 0.00000
|
|
1472
|
+
|
|
1473
|
+
k-point 11 : 0.5000 0.0000 0.5000
|
|
1474
|
+
band No. band energies occupation
|
|
1475
|
+
1 -73.6576 1.00000
|
|
1476
|
+
2 -73.6576 1.00000
|
|
1477
|
+
3 -40.4381 1.00000
|
|
1478
|
+
4 -40.4381 1.00000
|
|
1479
|
+
5 -40.4194 1.00000
|
|
1480
|
+
6 -40.4194 1.00000
|
|
1481
|
+
7 -40.4038 1.00000
|
|
1482
|
+
8 -40.4038 1.00000
|
|
1483
|
+
9 1.2585 1.00000
|
|
1484
|
+
10 1.2585 1.00000
|
|
1485
|
+
11 1.8952 0.99060
|
|
1486
|
+
12 1.8952 0.99060
|
|
1487
|
+
13 10.3019 0.00000
|
|
1488
|
+
14 10.3051 0.00000
|
|
1489
|
+
15 10.3182 0.00000
|
|
1490
|
+
|
|
1491
|
+
k-point 12 : 0.2500 0.2500 0.5000
|
|
1492
|
+
band No. band energies occupation
|
|
1493
|
+
1 -73.6575 1.00000
|
|
1494
|
+
2 -73.6575 1.00000
|
|
1495
|
+
3 -40.4338 1.00000
|
|
1496
|
+
4 -40.4338 1.00000
|
|
1497
|
+
5 -40.4241 1.00000
|
|
1498
|
+
6 -40.4241 1.00000
|
|
1499
|
+
7 -40.4032 1.00000
|
|
1500
|
+
8 -40.4032 1.00000
|
|
1501
|
+
9 0.3841 1.00000
|
|
1502
|
+
10 0.3841 1.00000
|
|
1503
|
+
11 4.6339 0.00000
|
|
1504
|
+
12 4.6339 0.00000
|
|
1505
|
+
13 5.4662 0.00000
|
|
1506
|
+
14 5.4662 0.00000
|
|
1507
|
+
15 10.9887 0.00000
|
|
1508
|
+
|
|
1509
|
+
|
|
1510
|
+
--------------------------------------------------------------------------------------------------------
|
|
1511
|
+
|
|
1512
|
+
|
|
1513
|
+
soft charge-density along one line, spin component 1
|
|
1514
|
+
0 1 2 3 4 5 6 7 8 9
|
|
1515
|
+
total charge-density along one line
|
|
1516
|
+
|
|
1517
|
+
soft charge-density along one line, spin component 2
|
|
1518
|
+
0 1 2 3 4 5 6 7 8 9
|
|
1519
|
+
total charge-density along one line
|
|
1520
|
+
|
|
1521
|
+
pseudopotential strength for first ion, spin component: 1
|
|
1522
|
+
-79.877 21.214 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1523
|
+
21.214 -24.491 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1524
|
+
0.000 0.000 -54.360 0.000 0.000 10.300 0.000 0.000
|
|
1525
|
+
0.000 0.000 0.000 -54.352 0.000 0.000 10.296 0.000
|
|
1526
|
+
0.000 0.000 0.000 0.000 -54.360 0.000 0.000 10.300
|
|
1527
|
+
0.000 0.000 10.300 0.000 0.000 6.876 0.000 0.000
|
|
1528
|
+
0.000 0.000 0.000 10.296 0.000 0.000 6.878 0.000
|
|
1529
|
+
0.000 0.000 0.000 0.000 10.300 0.000 0.000 6.876
|
|
1530
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1531
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1532
|
+
0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1533
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1534
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1535
|
+
pseudopotential strength for first ion, spin component: 2
|
|
1536
|
+
-79.876 21.214 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1537
|
+
21.214 -24.491 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1538
|
+
0.000 0.000 -54.360 0.000 0.000 10.300 0.000 0.000
|
|
1539
|
+
0.000 0.000 0.000 -54.352 0.000 0.000 10.296 0.000
|
|
1540
|
+
0.000 0.000 0.000 0.000 -54.360 0.000 0.000 10.300
|
|
1541
|
+
0.000 0.000 10.300 0.000 0.000 6.876 0.000 0.000
|
|
1542
|
+
0.000 0.000 0.000 10.296 0.000 0.000 6.878 0.000
|
|
1543
|
+
0.000 0.000 0.000 0.000 10.300 0.000 0.000 6.876
|
|
1544
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1545
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1546
|
+
0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1547
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1548
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1549
|
+
total augmentation occupancy for first ion, spin component: 1
|
|
1550
|
+
2.000 -0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000
|
|
1551
|
+
-0.005 1.125 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000
|
|
1552
|
+
0.000 0.000 2.001 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1553
|
+
0.000 0.000 0.000 2.001 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1554
|
+
0.000 0.000 0.000 0.000 2.001 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 0.000
|
|
1555
|
+
0.000 0.000 -0.002 0.000 0.000 0.027 0.000 0.000 0.000 0.000 0.000 0.000 -0.001
|
|
1556
|
+
0.000 0.000 0.000 -0.003 0.000 0.000 0.032 0.000 0.000 0.000 0.000 0.000 0.000
|
|
1557
|
+
0.000 0.000 0.000 0.000 -0.002 0.000 0.000 0.027 -0.001 0.000 0.000 0.000 0.000
|
|
1558
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.002 0.000 0.000 0.000 0.000
|
|
1559
|
+
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
|
|
1560
|
+
-0.001 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000
|
|
1561
|
+
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
|
|
1562
|
+
0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002
|
|
1563
|
+
total augmentation occupancy for first ion, spin component: 2
|
|
1564
|
+
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
|
|
1565
|
+
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
|
|
1566
|
+
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
|
|
1567
|
+
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
|
|
1568
|
+
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
|
|
1569
|
+
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
|
|
1570
|
+
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
|
|
1571
|
+
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
|
|
1572
|
+
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
|
|
1573
|
+
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
|
|
1574
|
+
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
|
|
1575
|
+
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
|
|
1576
|
+
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
|
|
1577
|
+
|
|
1578
|
+
|
|
1579
|
+
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
1580
|
+
|
|
1581
|
+
|
|
1582
|
+
CHARGE: cpu time 0.86: real time 0.54
|
|
1583
|
+
FORLOC: cpu time 0.01: real time 0.01
|
|
1584
|
+
FORNL : cpu time 9.16: real time 2.33
|
|
1585
|
+
STRESS: cpu time 27.31: real time 6.95
|
|
1586
|
+
FORHAR: cpu time 0.16: real time 0.04
|
|
1587
|
+
MIXING: cpu time 0.04: real time 0.01
|
|
1588
|
+
|
|
1589
|
+
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
1590
|
+
Direction XX YY ZZ XY YZ ZX
|
|
1591
|
+
--------------------------------------------------------------------------------------
|
|
1592
|
+
Alpha Z 62.26864 62.26864 62.26864
|
|
1593
|
+
Ewald -486.98752 -486.98751 -482.19268 0.00000 0.00000 0.00000
|
|
1594
|
+
Hartree 404.33565 404.33565 410.60438 0.00000 0.00000 0.00000
|
|
1595
|
+
E(xc) -138.19848 -138.19853 -138.18153 -0.00004 0.00000 0.00000
|
|
1596
|
+
Local 22.94975 22.94972 10.59740 -0.00001 0.00000 0.00000
|
|
1597
|
+
n-local -342.02660 -342.51700 -342.13635 3.00222 -0.39888 -0.40268
|
|
1598
|
+
augment 40.40468 40.40468 40.56922 -0.00001 -0.00002 -0.00002
|
|
1599
|
+
Kinetic 437.66582 436.54604 438.11496 6.17027 -1.34087 -1.15025
|
|
1600
|
+
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
1601
|
+
-------------------------------------------------------------------------------------
|
|
1602
|
+
Total -0.39318 -0.39318 -0.35598 0.00000 0.00000 0.00000
|
|
1603
|
+
in kB -13.51998 -13.51998 -12.24094 0.00000 0.00000 0.00000
|
|
1604
|
+
external pressure = -13.09 kB Pullay stress = 0.00 kB
|
|
1605
|
+
|
|
1606
|
+
|
|
1607
|
+
VOLUME and BASIS-vectors are now :
|
|
1608
|
+
-----------------------------------------------------------------------------
|
|
1609
|
+
energy-cutoff : 800.00
|
|
1610
|
+
volume of cell : 46.59
|
|
1611
|
+
direct lattice vectors reciprocal lattice vectors
|
|
1612
|
+
3.212500095 0.000000000 0.000000000 0.311284037 0.179719923 0.000000000
|
|
1613
|
+
-1.606250048 2.782106692 0.000000000 0.000000000 0.359439846 0.000000000
|
|
1614
|
+
0.000000000 0.000000000 5.213200092 0.000000000 0.000000000 0.191820759
|
|
1615
|
+
|
|
1616
|
+
length of vectors
|
|
1617
|
+
3.212500095 3.212500095 5.213200092 0.359439846 0.359439846 0.191820759
|
|
1618
|
+
|
|
1619
|
+
|
|
1620
|
+
FORCES acting on ions
|
|
1621
|
+
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
1622
|
+
-----------------------------------------------------------------------------------------------
|
|
1623
|
+
0.497E-05 -.153E-03 0.964E-11 -.170E-05 -.207E-05 -.181E-13 -.434E-17 -.781E-17 -.407E-19 0.981E-08 0.399E-07 -.137E-12
|
|
1624
|
+
0.256E-03 0.153E-03 -.167E-10 0.170E-05 0.207E-05 0.181E-13 0.867E-18 0.607E-17 0.949E-19 -.635E-07 -.399E-07 0.384E-12
|
|
1625
|
+
-----------------------------------------------------------------------------------------------
|
|
1626
|
+
0.261E-03 -.587E-11 -.711E-11 -.337E-14 0.225E-14 0.000E+00 -.347E-17 -.173E-17 0.542E-19 -.537E-07 -.240E-11 0.247E-12
|
|
1627
|
+
|
|
1628
|
+
|
|
1629
|
+
POSITION TOTAL-FORCE (eV/Angst)
|
|
1630
|
+
-----------------------------------------------------------------------------------
|
|
1631
|
+
0.00000 1.85474 1.30330 0.000000 0.000000 0.000000
|
|
1632
|
+
1.60625 0.92737 3.90990 0.000000 0.000000 0.000000
|
|
1633
|
+
-----------------------------------------------------------------------------------
|
|
1634
|
+
total drift: 0.000261 0.000000 0.000000
|
|
1635
|
+
|
|
1636
|
+
|
|
1637
|
+
--------------------------------------------------------------------------------------------------------
|
|
1638
|
+
|
|
1639
|
+
|
|
1640
|
+
|
|
1641
|
+
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
1642
|
+
---------------------------------------------------
|
|
1643
|
+
free energy TOTEN = -3.153424 eV
|
|
1644
|
+
|
|
1645
|
+
energy without entropy= -3.148906 energy(sigma->0) = -3.151165
|
|
1646
|
+
|
|
1647
|
+
|
|
1648
|
+
|
|
1649
|
+
--------------------------------------------------------------------------------------------------------
|
|
1650
|
+
|
|
1651
|
+
|
|
1652
|
+
POTLOK: cpu time 0.44: real time 0.43
|
|
1653
|
+
|
|
1654
|
+
|
|
1655
|
+
--------------------------------------------------------------------------------------------------------
|
|
1656
|
+
|
|
1657
|
+
|
|
1658
|
+
|
|
1659
|
+
|
|
1660
|
+
--------------------------------------------------------------------------------------------------------
|
|
1661
|
+
|
|
1662
|
+
|
|
1663
|
+
WAVPRE: cpu time 0.02: real time 0.02
|
|
1664
|
+
FEWALD: cpu time 0.00: real time 0.00
|
|
1665
|
+
GENKIN: cpu time 0.02: real time 0.02
|
|
1666
|
+
ORTHCH: cpu time 3.06: real time 0.79
|
|
1667
|
+
LOOP+: cpu time 473.67: real time 127.98
|
|
1668
|
+
|
|
1669
|
+
|
|
1670
|
+
----------------------------------------- Iteration 2( 1) ---------------------------------------
|
|
1671
|
+
|
|
1672
|
+
|
|
1673
|
+
POTLOK: cpu time 0.63: real time 0.40
|
|
1674
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
1675
|
+
EDDAV: cpu time 37.99: real time 9.78
|
|
1676
|
+
DOS: cpu time 0.00: real time 0.00
|
|
1677
|
+
CHARGE: cpu time 0.77: real time 0.54
|
|
1678
|
+
MIXING: cpu time 0.00: real time 0.01
|
|
1679
|
+
--------------------------------------------
|
|
1680
|
+
LOOP: cpu time 39.43: real time 10.75
|
|
1681
|
+
|
|
1682
|
+
eigenvalue-minimisations : 1056
|
|
1683
|
+
total energy-change (2. order) :-0.1811957E+00 (-0.4462354E+00)
|
|
1684
|
+
number of electron 19.9999964 magnetization 0.0000123
|
|
1685
|
+
augmentation part 7.2972990 magnetization -0.0004879
|
|
1686
|
+
|
|
1687
|
+
Broyden mixing:
|
|
1688
|
+
rms(total) = 0.42040E+00 rms(broyden)= 0.42038E+00
|
|
1689
|
+
rms(prec ) = 0.53796E+00
|
|
1690
|
+
weight for this iteration 100.00
|
|
1691
|
+
|
|
1692
|
+
Free energy of the ion-electron system (eV)
|
|
1693
|
+
---------------------------------------------------
|
|
1694
|
+
alpha Z PSCENC = 64.01645157
|
|
1695
|
+
Ewald energy TEWEN = -1469.66823476
|
|
1696
|
+
-1/2 Hartree DENC = -1230.57151547
|
|
1697
|
+
-exchange EXHF = 0.00000000
|
|
1698
|
+
-V(xc)+E(xc) XCENC = 131.13415400
|
|
1699
|
+
PAW double counting = 2234.88724128 -2430.43025229
|
|
1700
|
+
entropy T*S EENTRO = -0.00416715
|
|
1701
|
+
eigenvalues EBANDS = -759.54720620
|
|
1702
|
+
atomic energy EATOM = 3456.84891727
|
|
1703
|
+
---------------------------------------------------
|
|
1704
|
+
free energy TOTEN = -3.33461177 eV
|
|
1705
|
+
|
|
1706
|
+
energy without entropy = -3.33044462 energy(sigma->0) = -3.33252819
|
|
1707
|
+
|
|
1708
|
+
|
|
1709
|
+
--------------------------------------------------------------------------------------------------------
|
|
1710
|
+
|
|
1711
|
+
|
|
1712
|
+
|
|
1713
|
+
|
|
1714
|
+
----------------------------------------- Iteration 2( 2) ---------------------------------------
|
|
1715
|
+
|
|
1716
|
+
|
|
1717
|
+
POTLOK: cpu time 0.40: real time 0.40
|
|
1718
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
1719
|
+
EDDAV: cpu time 29.36: real time 7.55
|
|
1720
|
+
DOS: cpu time 0.00: real time 0.00
|
|
1721
|
+
CHARGE: cpu time 1.01: real time 0.54
|
|
1722
|
+
MIXING: cpu time 0.00: real time 0.01
|
|
1723
|
+
--------------------------------------------
|
|
1724
|
+
LOOP: cpu time 30.80: real time 8.53
|
|
1725
|
+
|
|
1726
|
+
eigenvalue-minimisations : 758
|
|
1727
|
+
total energy-change (2. order) : 0.1490730E+00 (-0.2318090E-01)
|
|
1728
|
+
number of electron 19.9999964 magnetization -0.0000441
|
|
1729
|
+
augmentation part 7.3072164 magnetization -0.0004765
|
|
1730
|
+
|
|
1731
|
+
Broyden mixing:
|
|
1732
|
+
rms(total) = 0.19925E+00 rms(broyden)= 0.19924E+00
|
|
1733
|
+
rms(prec ) = 0.25359E+00
|
|
1734
|
+
weight for this iteration 100.00
|
|
1735
|
+
|
|
1736
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
1737
|
+
average eigenvalue GAMMA= 1.8973
|
|
1738
|
+
1.8973
|
|
1739
|
+
|
|
1740
|
+
Free energy of the ion-electron system (eV)
|
|
1741
|
+
---------------------------------------------------
|
|
1742
|
+
alpha Z PSCENC = 64.01645157
|
|
1743
|
+
Ewald energy TEWEN = -1469.66823476
|
|
1744
|
+
-1/2 Hartree DENC = -1218.23529851
|
|
1745
|
+
-exchange EXHF = 0.00000000
|
|
1746
|
+
-V(xc)+E(xc) XCENC = 130.46384397
|
|
1747
|
+
PAW double counting = 2223.68489141 -2419.14220766
|
|
1748
|
+
entropy T*S EENTRO = -0.00445915
|
|
1749
|
+
eigenvalues EBANDS = -771.14944290
|
|
1750
|
+
atomic energy EATOM = 3456.84891727
|
|
1751
|
+
---------------------------------------------------
|
|
1752
|
+
free energy TOTEN = -3.18553879 eV
|
|
1753
|
+
|
|
1754
|
+
energy without entropy = -3.18107963 energy(sigma->0) = -3.18330921
|
|
1755
|
+
|
|
1756
|
+
|
|
1757
|
+
--------------------------------------------------------------------------------------------------------
|
|
1758
|
+
|
|
1759
|
+
|
|
1760
|
+
|
|
1761
|
+
|
|
1762
|
+
----------------------------------------- Iteration 2( 3) ---------------------------------------
|
|
1763
|
+
|
|
1764
|
+
|
|
1765
|
+
POTLOK: cpu time 0.39: real time 0.40
|
|
1766
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
1767
|
+
EDDAV: cpu time 35.84: real time 9.22
|
|
1768
|
+
DOS: cpu time 0.00: real time 0.00
|
|
1769
|
+
CHARGE: cpu time 1.02: real time 0.54
|
|
1770
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
1771
|
+
--------------------------------------------
|
|
1772
|
+
LOOP: cpu time 37.29: real time 10.20
|
|
1773
|
+
|
|
1774
|
+
eigenvalue-minimisations : 979
|
|
1775
|
+
total energy-change (2. order) : 0.2828719E-01 (-0.2658967E-01)
|
|
1776
|
+
number of electron 19.9999964 magnetization -0.0000231
|
|
1777
|
+
augmentation part 7.2075470 magnetization -0.0000596
|
|
1778
|
+
|
|
1779
|
+
Broyden mixing:
|
|
1780
|
+
rms(total) = 0.57660E-01 rms(broyden)= 0.57622E-01
|
|
1781
|
+
rms(prec ) = 0.71237E-01
|
|
1782
|
+
weight for this iteration 100.00
|
|
1783
|
+
|
|
1784
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
1785
|
+
average eigenvalue GAMMA= 1.1481
|
|
1786
|
+
1.6934 0.6029
|
|
1787
|
+
|
|
1788
|
+
Free energy of the ion-electron system (eV)
|
|
1789
|
+
---------------------------------------------------
|
|
1790
|
+
alpha Z PSCENC = 64.01645157
|
|
1791
|
+
Ewald energy TEWEN = -1469.66823476
|
|
1792
|
+
-1/2 Hartree DENC = -1207.48846607
|
|
1793
|
+
-exchange EXHF = 0.00000000
|
|
1794
|
+
-V(xc)+E(xc) XCENC = 129.89870156
|
|
1795
|
+
PAW double counting = 2214.47287464 -2411.05944469
|
|
1796
|
+
entropy T*S EENTRO = -0.00448864
|
|
1797
|
+
eigenvalues EBANDS = -780.17356247
|
|
1798
|
+
atomic energy EATOM = 3456.84891727
|
|
1799
|
+
---------------------------------------------------
|
|
1800
|
+
free energy TOTEN = -3.15725159 eV
|
|
1801
|
+
|
|
1802
|
+
energy without entropy = -3.15276296 energy(sigma->0) = -3.15500728
|
|
1803
|
+
|
|
1804
|
+
|
|
1805
|
+
--------------------------------------------------------------------------------------------------------
|
|
1806
|
+
|
|
1807
|
+
|
|
1808
|
+
|
|
1809
|
+
|
|
1810
|
+
----------------------------------------- Iteration 2( 4) ---------------------------------------
|
|
1811
|
+
|
|
1812
|
+
|
|
1813
|
+
POTLOK: cpu time 0.40: real time 0.40
|
|
1814
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
1815
|
+
EDDAV: cpu time 29.89: real time 7.69
|
|
1816
|
+
DOS: cpu time 0.00: real time 0.00
|
|
1817
|
+
CHARGE: cpu time 0.84: real time 0.54
|
|
1818
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
1819
|
+
--------------------------------------------
|
|
1820
|
+
LOOP: cpu time 31.17: real time 8.66
|
|
1821
|
+
|
|
1822
|
+
eigenvalue-minimisations : 776
|
|
1823
|
+
total energy-change (2. order) : 0.1429879E-04 (-0.6402885E-03)
|
|
1824
|
+
number of electron 19.9999964 magnetization -0.0000031
|
|
1825
|
+
augmentation part 7.2030275 magnetization 0.0000045
|
|
1826
|
+
|
|
1827
|
+
Broyden mixing:
|
|
1828
|
+
rms(total) = 0.29177E-01 rms(broyden)= 0.29175E-01
|
|
1829
|
+
rms(prec ) = 0.34940E-01
|
|
1830
|
+
weight for this iteration 100.00
|
|
1831
|
+
|
|
1832
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
1833
|
+
average eigenvalue GAMMA= 1.7991
|
|
1834
|
+
2.5397 1.4288 1.4288
|
|
1835
|
+
|
|
1836
|
+
Free energy of the ion-electron system (eV)
|
|
1837
|
+
---------------------------------------------------
|
|
1838
|
+
alpha Z PSCENC = 64.01645157
|
|
1839
|
+
Ewald energy TEWEN = -1469.66823476
|
|
1840
|
+
-1/2 Hartree DENC = -1209.14063552
|
|
1841
|
+
-exchange EXHF = 0.00000000
|
|
1842
|
+
-V(xc)+E(xc) XCENC = 129.98490446
|
|
1843
|
+
PAW double counting = 2219.85435832 -2416.28542344
|
|
1844
|
+
entropy T*S EENTRO = -0.00448583
|
|
1845
|
+
eigenvalues EBANDS = -778.76308936
|
|
1846
|
+
atomic energy EATOM = 3456.84891727
|
|
1847
|
+
---------------------------------------------------
|
|
1848
|
+
free energy TOTEN = -3.15723730 eV
|
|
1849
|
+
|
|
1850
|
+
energy without entropy = -3.15275146 energy(sigma->0) = -3.15499438
|
|
1851
|
+
|
|
1852
|
+
|
|
1853
|
+
--------------------------------------------------------------------------------------------------------
|
|
1854
|
+
|
|
1855
|
+
|
|
1856
|
+
|
|
1857
|
+
|
|
1858
|
+
----------------------------------------- Iteration 2( 5) ---------------------------------------
|
|
1859
|
+
|
|
1860
|
+
|
|
1861
|
+
POTLOK: cpu time 0.39: real time 0.40
|
|
1862
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
1863
|
+
EDDAV: cpu time 36.66: real time 9.41
|
|
1864
|
+
DOS: cpu time 0.00: real time 0.00
|
|
1865
|
+
CHARGE: cpu time 0.88: real time 0.54
|
|
1866
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
1867
|
+
--------------------------------------------
|
|
1868
|
+
LOOP: cpu time 37.97: real time 10.39
|
|
1869
|
+
|
|
1870
|
+
eigenvalue-minimisations : 1005
|
|
1871
|
+
total energy-change (2. order) :-0.2467610E-02 (-0.3892526E-03)
|
|
1872
|
+
number of electron 19.9999964 magnetization 0.0000169
|
|
1873
|
+
augmentation part 7.1869618 magnetization -0.0000174
|
|
1874
|
+
|
|
1875
|
+
Broyden mixing:
|
|
1876
|
+
rms(total) = 0.11679E-01 rms(broyden)= 0.11676E-01
|
|
1877
|
+
rms(prec ) = 0.14791E-01
|
|
1878
|
+
weight for this iteration 100.00
|
|
1879
|
+
|
|
1880
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
1881
|
+
average eigenvalue GAMMA= 1.5851
|
|
1882
|
+
2.7764 1.4663 1.4663 0.6313
|
|
1883
|
+
|
|
1884
|
+
Free energy of the ion-electron system (eV)
|
|
1885
|
+
---------------------------------------------------
|
|
1886
|
+
alpha Z PSCENC = 64.01645157
|
|
1887
|
+
Ewald energy TEWEN = -1469.66823476
|
|
1888
|
+
-1/2 Hartree DENC = -1210.22331822
|
|
1889
|
+
-exchange EXHF = 0.00000000
|
|
1890
|
+
-V(xc)+E(xc) XCENC = 130.02645628
|
|
1891
|
+
PAW double counting = 2235.17923416 -2430.86962042
|
|
1892
|
+
entropy T*S EENTRO = -0.00445777
|
|
1893
|
+
eigenvalues EBANDS = -778.46513301
|
|
1894
|
+
atomic energy EATOM = 3456.84891727
|
|
1895
|
+
---------------------------------------------------
|
|
1896
|
+
free energy TOTEN = -3.15970491 eV
|
|
1897
|
+
|
|
1898
|
+
energy without entropy = -3.15524714 energy(sigma->0) = -3.15747602
|
|
1899
|
+
|
|
1900
|
+
|
|
1901
|
+
--------------------------------------------------------------------------------------------------------
|
|
1902
|
+
|
|
1903
|
+
|
|
1904
|
+
|
|
1905
|
+
|
|
1906
|
+
----------------------------------------- Iteration 2( 6) ---------------------------------------
|
|
1907
|
+
|
|
1908
|
+
|
|
1909
|
+
POTLOK: cpu time 0.40: real time 0.40
|
|
1910
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
1911
|
+
EDDAV: cpu time 30.35: real time 7.79
|
|
1912
|
+
DOS: cpu time 0.00: real time 0.00
|
|
1913
|
+
CHARGE: cpu time 0.97: real time 0.54
|
|
1914
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
1915
|
+
--------------------------------------------
|
|
1916
|
+
LOOP: cpu time 31.76: real time 8.77
|
|
1917
|
+
|
|
1918
|
+
eigenvalue-minimisations : 790
|
|
1919
|
+
total energy-change (2. order) : 0.7264744E-04 (-0.1283750E-04)
|
|
1920
|
+
number of electron 19.9999964 magnetization 0.0000005
|
|
1921
|
+
augmentation part 7.1861818 magnetization 0.0000048
|
|
1922
|
+
|
|
1923
|
+
Broyden mixing:
|
|
1924
|
+
rms(total) = 0.44970E-02 rms(broyden)= 0.44966E-02
|
|
1925
|
+
rms(prec ) = 0.57060E-02
|
|
1926
|
+
weight for this iteration 100.00
|
|
1927
|
+
|
|
1928
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
1929
|
+
average eigenvalue GAMMA= 1.4401
|
|
1930
|
+
2.7129 1.5032 1.5032 0.8584 0.6229
|
|
1931
|
+
|
|
1932
|
+
Free energy of the ion-electron system (eV)
|
|
1933
|
+
---------------------------------------------------
|
|
1934
|
+
alpha Z PSCENC = 64.01645157
|
|
1935
|
+
Ewald energy TEWEN = -1469.66823476
|
|
1936
|
+
-1/2 Hartree DENC = -1210.65738922
|
|
1937
|
+
-exchange EXHF = 0.00000000
|
|
1938
|
+
-V(xc)+E(xc) XCENC = 130.04775038
|
|
1939
|
+
PAW double counting = 2236.73399509 -2432.31083555
|
|
1940
|
+
entropy T*S EENTRO = -0.00445749
|
|
1941
|
+
eigenvalues EBANDS = -778.16582953
|
|
1942
|
+
atomic energy EATOM = 3456.84891727
|
|
1943
|
+
---------------------------------------------------
|
|
1944
|
+
free energy TOTEN = -3.15963226 eV
|
|
1945
|
+
|
|
1946
|
+
energy without entropy = -3.15517476 energy(sigma->0) = -3.15740351
|
|
1947
|
+
|
|
1948
|
+
|
|
1949
|
+
--------------------------------------------------------------------------------------------------------
|
|
1950
|
+
|
|
1951
|
+
|
|
1952
|
+
|
|
1953
|
+
|
|
1954
|
+
----------------------------------------- Iteration 2( 7) ---------------------------------------
|
|
1955
|
+
|
|
1956
|
+
|
|
1957
|
+
POTLOK: cpu time 0.40: real time 0.40
|
|
1958
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
1959
|
+
EDDAV: cpu time 32.77: real time 8.43
|
|
1960
|
+
DOS: cpu time 0.01: real time 0.00
|
|
1961
|
+
CHARGE: cpu time 0.93: real time 0.54
|
|
1962
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
1963
|
+
--------------------------------------------
|
|
1964
|
+
LOOP: cpu time 34.15: real time 9.42
|
|
1965
|
+
|
|
1966
|
+
eigenvalue-minimisations : 878
|
|
1967
|
+
total energy-change (2. order) : 0.1172366E-04 (-0.3973145E-05)
|
|
1968
|
+
number of electron 19.9999964 magnetization -0.0000142
|
|
1969
|
+
augmentation part 7.1871732 magnetization 0.0000057
|
|
1970
|
+
|
|
1971
|
+
Broyden mixing:
|
|
1972
|
+
rms(total) = 0.67648E-03 rms(broyden)= 0.67634E-03
|
|
1973
|
+
rms(prec ) = 0.96641E-03
|
|
1974
|
+
weight for this iteration 100.00
|
|
1975
|
+
|
|
1976
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
1977
|
+
average eigenvalue GAMMA= 1.4851
|
|
1978
|
+
2.5956 2.0724 1.3939 1.3939 0.8287 0.6260
|
|
1979
|
+
|
|
1980
|
+
Free energy of the ion-electron system (eV)
|
|
1981
|
+
---------------------------------------------------
|
|
1982
|
+
alpha Z PSCENC = 64.01645157
|
|
1983
|
+
Ewald energy TEWEN = -1469.66823476
|
|
1984
|
+
-1/2 Hartree DENC = -1210.84156669
|
|
1985
|
+
-exchange EXHF = 0.00000000
|
|
1986
|
+
-V(xc)+E(xc) XCENC = 130.05654819
|
|
1987
|
+
PAW double counting = 2237.35876899 -2432.87407427
|
|
1988
|
+
entropy T*S EENTRO = -0.00445765
|
|
1989
|
+
eigenvalues EBANDS = -778.05197317
|
|
1990
|
+
atomic energy EATOM = 3456.84891727
|
|
1991
|
+
---------------------------------------------------
|
|
1992
|
+
free energy TOTEN = -3.15962053 eV
|
|
1993
|
+
|
|
1994
|
+
energy without entropy = -3.15516289 energy(sigma->0) = -3.15739171
|
|
1995
|
+
|
|
1996
|
+
|
|
1997
|
+
--------------------------------------------------------------------------------------------------------
|
|
1998
|
+
|
|
1999
|
+
|
|
2000
|
+
|
|
2001
|
+
|
|
2002
|
+
----------------------------------------- Iteration 2( 8) ---------------------------------------
|
|
2003
|
+
|
|
2004
|
+
|
|
2005
|
+
POTLOK: cpu time 0.39: real time 0.40
|
|
2006
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
2007
|
+
EDDAV: cpu time 19.77: real time 5.10
|
|
2008
|
+
DOS: cpu time 0.00: real time 0.00
|
|
2009
|
+
--------------------------------------------
|
|
2010
|
+
LOOP: cpu time 20.20: real time 5.53
|
|
2011
|
+
|
|
2012
|
+
eigenvalue-minimisations : 430
|
|
2013
|
+
total energy-change (2. order) : 0.1694854E-05 (-0.4236266E-06)
|
|
2014
|
+
number of electron 19.9999964 magnetization -0.0000142
|
|
2015
|
+
augmentation part 7.1871732 magnetization 0.0000057
|
|
2016
|
+
|
|
2017
|
+
Free energy of the ion-electron system (eV)
|
|
2018
|
+
---------------------------------------------------
|
|
2019
|
+
alpha Z PSCENC = 64.01645157
|
|
2020
|
+
Ewald energy TEWEN = -1469.66823476
|
|
2021
|
+
-1/2 Hartree DENC = -1210.93176350
|
|
2022
|
+
-exchange EXHF = 0.00000000
|
|
2023
|
+
-V(xc)+E(xc) XCENC = 130.06071535
|
|
2024
|
+
PAW double counting = 2237.59193465 -2433.07045539
|
|
2025
|
+
entropy T*S EENTRO = -0.00445800
|
|
2026
|
+
eigenvalues EBANDS = -778.00272602
|
|
2027
|
+
atomic energy EATOM = 3456.84891727
|
|
2028
|
+
---------------------------------------------------
|
|
2029
|
+
free energy TOTEN = -3.15961884 eV
|
|
2030
|
+
|
|
2031
|
+
energy without entropy = -3.15516084 energy(sigma->0) = -3.15738984
|
|
2032
|
+
|
|
2033
|
+
|
|
2034
|
+
--------------------------------------------------------------------------------------------------------
|
|
2035
|
+
|
|
2036
|
+
|
|
2037
|
+
|
|
2038
|
+
|
|
2039
|
+
average (electrostatic) potential at core
|
|
2040
|
+
the test charge radii are 0.7298
|
|
2041
|
+
(the norm of the test charge is 1.0000)
|
|
2042
|
+
1 -47.4904 2 -47.4904
|
|
2043
|
+
|
|
2044
|
+
|
|
2045
|
+
|
|
2046
|
+
E-fermi : 2.1883 XC(G=0): -8.7889 alpha+bet : -7.2383
|
|
2047
|
+
|
|
2048
|
+
|
|
2049
|
+
spin component 1
|
|
2050
|
+
|
|
2051
|
+
k-point 1 : 0.0000 0.0000 0.0000
|
|
2052
|
+
band No. band energies occupation
|
|
2053
|
+
1 -73.4806 1.00000
|
|
2054
|
+
2 -73.4770 1.00000
|
|
2055
|
+
3 -40.2443 1.00000
|
|
2056
|
+
4 -40.2337 1.00000
|
|
2057
|
+
5 -40.2337 1.00000
|
|
2058
|
+
6 -40.2288 1.00000
|
|
2059
|
+
7 -40.2288 1.00000
|
|
2060
|
+
8 -40.2102 1.00000
|
|
2061
|
+
9 -4.5065 1.00000
|
|
2062
|
+
10 0.7858 1.00000
|
|
2063
|
+
11 1.2244 1.00000
|
|
2064
|
+
12 13.4895 0.00000
|
|
2065
|
+
13 13.4895 0.00000
|
|
2066
|
+
14 13.6374 0.00000
|
|
2067
|
+
15 13.6374 0.00000
|
|
2068
|
+
|
|
2069
|
+
k-point 2 : 0.2500 0.0000 0.0000
|
|
2070
|
+
band No. band energies occupation
|
|
2071
|
+
1 -73.4792 1.00000
|
|
2072
|
+
2 -73.4768 1.00000
|
|
2073
|
+
3 -40.2463 1.00000
|
|
2074
|
+
4 -40.2414 1.00000
|
|
2075
|
+
5 -40.2385 1.00000
|
|
2076
|
+
6 -40.2378 1.00000
|
|
2077
|
+
7 -40.2311 1.00000
|
|
2078
|
+
8 -40.2132 1.00000
|
|
2079
|
+
9 -3.2698 1.00000
|
|
2080
|
+
10 1.9162 0.99994
|
|
2081
|
+
11 2.3898 0.00219
|
|
2082
|
+
12 6.3208 0.00000
|
|
2083
|
+
13 10.4571 0.00000
|
|
2084
|
+
14 10.5316 0.00000
|
|
2085
|
+
15 11.0500 0.00000
|
|
2086
|
+
|
|
2087
|
+
k-point 3 : 0.5000 0.0000 0.0000
|
|
2088
|
+
band No. band energies occupation
|
|
2089
|
+
1 -73.4775 1.00000
|
|
2090
|
+
2 -73.4763 1.00000
|
|
2091
|
+
3 -40.2589 1.00000
|
|
2092
|
+
4 -40.2537 1.00000
|
|
2093
|
+
5 -40.2416 1.00000
|
|
2094
|
+
6 -40.2336 1.00000
|
|
2095
|
+
7 -40.2299 1.00000
|
|
2096
|
+
8 -40.2188 1.00000
|
|
2097
|
+
9 0.3199 1.00000
|
|
2098
|
+
10 0.3401 1.00000
|
|
2099
|
+
11 5.1651 0.00000
|
|
2100
|
+
12 5.5062 0.00000
|
|
2101
|
+
13 5.7849 0.00000
|
|
2102
|
+
14 6.1917 0.00000
|
|
2103
|
+
15 9.4248 0.00000
|
|
2104
|
+
|
|
2105
|
+
k-point 4 : 0.2500 0.2500 0.0000
|
|
2106
|
+
band No. band energies occupation
|
|
2107
|
+
1 -73.4775 1.00000
|
|
2108
|
+
2 -73.4764 1.00000
|
|
2109
|
+
3 -40.2534 1.00000
|
|
2110
|
+
4 -40.2515 1.00000
|
|
2111
|
+
5 -40.2439 1.00000
|
|
2112
|
+
6 -40.2391 1.00000
|
|
2113
|
+
7 -40.2300 1.00000
|
|
2114
|
+
8 -40.2188 1.00000
|
|
2115
|
+
9 -0.8501 1.00000
|
|
2116
|
+
10 3.4761 0.00000
|
|
2117
|
+
11 3.7807 0.00000
|
|
2118
|
+
12 4.1840 0.00000
|
|
2119
|
+
13 5.4401 0.00000
|
|
2120
|
+
14 8.5075 0.00000
|
|
2121
|
+
15 9.0907 0.00000
|
|
2122
|
+
|
|
2123
|
+
k-point 5 : 0.0000 0.0000 0.2500
|
|
2124
|
+
band No. band energies occupation
|
|
2125
|
+
1 -73.4805 1.00000
|
|
2126
|
+
2 -73.4779 1.00000
|
|
2127
|
+
3 -40.2396 1.00000
|
|
2128
|
+
4 -40.2332 1.00000
|
|
2129
|
+
5 -40.2332 1.00000
|
|
2130
|
+
6 -40.2297 1.00000
|
|
2131
|
+
7 -40.2297 1.00000
|
|
2132
|
+
8 -40.2155 1.00000
|
|
2133
|
+
9 -4.1531 1.00000
|
|
2134
|
+
10 -1.3767 1.00000
|
|
2135
|
+
11 3.9956 0.00000
|
|
2136
|
+
12 11.5398 0.00000
|
|
2137
|
+
13 13.7574 0.00000
|
|
2138
|
+
14 13.7574 0.00000
|
|
2139
|
+
15 13.8627 0.00000
|
|
2140
|
+
|
|
2141
|
+
k-point 6 : 0.2500 0.0000 0.2500
|
|
2142
|
+
band No. band energies occupation
|
|
2143
|
+
1 -73.4788 1.00000
|
|
2144
|
+
2 -73.4771 1.00000
|
|
2145
|
+
3 -40.2472 1.00000
|
|
2146
|
+
4 -40.2430 1.00000
|
|
2147
|
+
5 -40.2368 1.00000
|
|
2148
|
+
6 -40.2331 1.00000
|
|
2149
|
+
7 -40.2320 1.00000
|
|
2150
|
+
8 -40.2161 1.00000
|
|
2151
|
+
9 -2.9214 1.00000
|
|
2152
|
+
10 -0.1864 1.00000
|
|
2153
|
+
11 5.0182 0.00000
|
|
2154
|
+
12 6.6992 0.00000
|
|
2155
|
+
13 8.9952 0.00000
|
|
2156
|
+
14 10.7519 0.00000
|
|
2157
|
+
15 11.5010 0.00000
|
|
2158
|
+
|
|
2159
|
+
k-point 7 : 0.5000 0.0000 0.2500
|
|
2160
|
+
band No. band energies occupation
|
|
2161
|
+
1 -73.4773 1.00000
|
|
2162
|
+
2 -73.4766 1.00000
|
|
2163
|
+
3 -40.2595 1.00000
|
|
2164
|
+
4 -40.2558 1.00000
|
|
2165
|
+
5 -40.2404 1.00000
|
|
2166
|
+
6 -40.2348 1.00000
|
|
2167
|
+
7 -40.2270 1.00000
|
|
2168
|
+
8 -40.2192 1.00000
|
|
2169
|
+
9 0.6387 1.00000
|
|
2170
|
+
10 0.6694 1.00000
|
|
2171
|
+
11 3.3701 0.00000
|
|
2172
|
+
12 3.4137 0.00000
|
|
2173
|
+
13 8.3353 0.00000
|
|
2174
|
+
14 8.5104 0.00000
|
|
2175
|
+
15 9.7188 0.00000
|
|
2176
|
+
|
|
2177
|
+
k-point 8 : 0.2500 0.2500 0.2500
|
|
2178
|
+
band No. band energies occupation
|
|
2179
|
+
1 -73.4773 1.00000
|
|
2180
|
+
2 -73.4766 1.00000
|
|
2181
|
+
3 -40.2535 1.00000
|
|
2182
|
+
4 -40.2530 1.00000
|
|
2183
|
+
5 -40.2444 1.00000
|
|
2184
|
+
6 -40.2404 1.00000
|
|
2185
|
+
7 -40.2266 1.00000
|
|
2186
|
+
8 -40.2189 1.00000
|
|
2187
|
+
9 -0.5124 1.00000
|
|
2188
|
+
10 2.0864 0.92509
|
|
2189
|
+
11 4.0871 0.00000
|
|
2190
|
+
12 4.3033 0.00000
|
|
2191
|
+
13 6.5884 0.00000
|
|
2192
|
+
14 7.0152 0.00000
|
|
2193
|
+
15 8.0929 0.00000
|
|
2194
|
+
|
|
2195
|
+
k-point 9 : 0.0000 0.0000 0.5000
|
|
2196
|
+
band No. band energies occupation
|
|
2197
|
+
1 -73.4791 1.00000
|
|
2198
|
+
2 -73.4791 1.00000
|
|
2199
|
+
3 -40.2314 1.00000
|
|
2200
|
+
4 -40.2314 1.00000
|
|
2201
|
+
5 -40.2314 1.00000
|
|
2202
|
+
6 -40.2314 1.00000
|
|
2203
|
+
7 -40.2276 1.00000
|
|
2204
|
+
8 -40.2276 1.00000
|
|
2205
|
+
9 -3.1013 1.00000
|
|
2206
|
+
10 -3.1013 1.00000
|
|
2207
|
+
11 7.5404 0.00000
|
|
2208
|
+
12 7.5404 0.00000
|
|
2209
|
+
13 14.2363 0.00000
|
|
2210
|
+
14 14.2363 0.00000
|
|
2211
|
+
15 14.2363 0.00000
|
|
2212
|
+
|
|
2213
|
+
k-point 10 : 0.2500 0.0000 0.5000
|
|
2214
|
+
band No. band energies occupation
|
|
2215
|
+
1 -73.4780 1.00000
|
|
2216
|
+
2 -73.4780 1.00000
|
|
2217
|
+
3 -40.2460 1.00000
|
|
2218
|
+
4 -40.2460 1.00000
|
|
2219
|
+
5 -40.2345 1.00000
|
|
2220
|
+
6 -40.2345 1.00000
|
|
2221
|
+
7 -40.2238 1.00000
|
|
2222
|
+
8 -40.2238 1.00000
|
|
2223
|
+
9 -1.8848 1.00000
|
|
2224
|
+
10 -1.8848 1.00000
|
|
2225
|
+
11 7.3123 0.00000
|
|
2226
|
+
12 7.3123 0.00000
|
|
2227
|
+
13 8.8278 0.00000
|
|
2228
|
+
14 8.8278 0.00000
|
|
2229
|
+
15 11.6391 0.00000
|
|
2230
|
+
|
|
2231
|
+
k-point 11 : 0.5000 0.0000 0.5000
|
|
2232
|
+
band No. band energies occupation
|
|
2233
|
+
1 -73.4770 1.00000
|
|
2234
|
+
2 -73.4770 1.00000
|
|
2235
|
+
3 -40.2588 1.00000
|
|
2236
|
+
4 -40.2588 1.00000
|
|
2237
|
+
5 -40.2376 1.00000
|
|
2238
|
+
6 -40.2376 1.00000
|
|
2239
|
+
7 -40.2220 1.00000
|
|
2240
|
+
8 -40.2220 1.00000
|
|
2241
|
+
9 1.3670 1.00000
|
|
2242
|
+
10 1.3670 1.00000
|
|
2243
|
+
11 2.0415 0.98106
|
|
2244
|
+
12 2.0415 0.98106
|
|
2245
|
+
13 10.5466 0.00000
|
|
2246
|
+
14 10.5722 0.00000
|
|
2247
|
+
15 10.6031 0.00000
|
|
2248
|
+
|
|
2249
|
+
k-point 12 : 0.2500 0.2500 0.5000
|
|
2250
|
+
band No. band energies occupation
|
|
2251
|
+
1 -73.4769 1.00000
|
|
2252
|
+
2 -73.4769 1.00000
|
|
2253
|
+
3 -40.2539 1.00000
|
|
2254
|
+
4 -40.2539 1.00000
|
|
2255
|
+
5 -40.2430 1.00000
|
|
2256
|
+
6 -40.2430 1.00000
|
|
2257
|
+
7 -40.2213 1.00000
|
|
2258
|
+
8 -40.2213 1.00000
|
|
2259
|
+
9 0.4880 1.00000
|
|
2260
|
+
10 0.4880 1.00000
|
|
2261
|
+
11 4.7947 0.00000
|
|
2262
|
+
12 4.7947 0.00000
|
|
2263
|
+
13 5.6881 0.00000
|
|
2264
|
+
14 5.6881 0.00000
|
|
2265
|
+
15 11.2824 0.00000
|
|
2266
|
+
|
|
2267
|
+
spin component 2
|
|
2268
|
+
|
|
2269
|
+
k-point 1 : 0.0000 0.0000 0.0000
|
|
2270
|
+
band No. band energies occupation
|
|
2271
|
+
1 -73.4806 1.00000
|
|
2272
|
+
2 -73.4769 1.00000
|
|
2273
|
+
3 -40.2443 1.00000
|
|
2274
|
+
4 -40.2336 1.00000
|
|
2275
|
+
5 -40.2336 1.00000
|
|
2276
|
+
6 -40.2287 1.00000
|
|
2277
|
+
7 -40.2287 1.00000
|
|
2278
|
+
8 -40.2102 1.00000
|
|
2279
|
+
9 -4.5065 1.00000
|
|
2280
|
+
10 0.7858 1.00000
|
|
2281
|
+
11 1.2244 1.00000
|
|
2282
|
+
12 13.4895 0.00000
|
|
2283
|
+
13 13.4895 0.00000
|
|
2284
|
+
14 13.6375 0.00000
|
|
2285
|
+
15 13.6375 0.00000
|
|
2286
|
+
|
|
2287
|
+
k-point 2 : 0.2500 0.0000 0.0000
|
|
2288
|
+
band No. band energies occupation
|
|
2289
|
+
1 -73.4792 1.00000
|
|
2290
|
+
2 -73.4767 1.00000
|
|
2291
|
+
3 -40.2462 1.00000
|
|
2292
|
+
4 -40.2414 1.00000
|
|
2293
|
+
5 -40.2385 1.00000
|
|
2294
|
+
6 -40.2377 1.00000
|
|
2295
|
+
7 -40.2310 1.00000
|
|
2296
|
+
8 -40.2132 1.00000
|
|
2297
|
+
9 -3.2698 1.00000
|
|
2298
|
+
10 1.9162 0.99994
|
|
2299
|
+
11 2.3898 0.00219
|
|
2300
|
+
12 6.3207 0.00000
|
|
2301
|
+
13 10.4571 0.00000
|
|
2302
|
+
14 10.5316 0.00000
|
|
2303
|
+
15 11.0500 0.00000
|
|
2304
|
+
|
|
2305
|
+
k-point 3 : 0.5000 0.0000 0.0000
|
|
2306
|
+
band No. band energies occupation
|
|
2307
|
+
1 -73.4774 1.00000
|
|
2308
|
+
2 -73.4763 1.00000
|
|
2309
|
+
3 -40.2588 1.00000
|
|
2310
|
+
4 -40.2537 1.00000
|
|
2311
|
+
5 -40.2415 1.00000
|
|
2312
|
+
6 -40.2335 1.00000
|
|
2313
|
+
7 -40.2298 1.00000
|
|
2314
|
+
8 -40.2187 1.00000
|
|
2315
|
+
9 0.3199 1.00000
|
|
2316
|
+
10 0.3402 1.00000
|
|
2317
|
+
11 5.1651 0.00000
|
|
2318
|
+
12 5.5061 0.00000
|
|
2319
|
+
13 5.7848 0.00000
|
|
2320
|
+
14 6.1918 0.00000
|
|
2321
|
+
15 9.4249 0.00000
|
|
2322
|
+
|
|
2323
|
+
k-point 4 : 0.2500 0.2500 0.0000
|
|
2324
|
+
band No. band energies occupation
|
|
2325
|
+
1 -73.4774 1.00000
|
|
2326
|
+
2 -73.4764 1.00000
|
|
2327
|
+
3 -40.2533 1.00000
|
|
2328
|
+
4 -40.2514 1.00000
|
|
2329
|
+
5 -40.2438 1.00000
|
|
2330
|
+
6 -40.2390 1.00000
|
|
2331
|
+
7 -40.2299 1.00000
|
|
2332
|
+
8 -40.2187 1.00000
|
|
2333
|
+
9 -0.8501 1.00000
|
|
2334
|
+
10 3.4762 0.00000
|
|
2335
|
+
11 3.7807 0.00000
|
|
2336
|
+
12 4.1840 0.00000
|
|
2337
|
+
13 5.4400 0.00000
|
|
2338
|
+
14 8.5075 0.00000
|
|
2339
|
+
15 9.0906 0.00000
|
|
2340
|
+
|
|
2341
|
+
k-point 5 : 0.0000 0.0000 0.2500
|
|
2342
|
+
band No. band energies occupation
|
|
2343
|
+
1 -73.4804 1.00000
|
|
2344
|
+
2 -73.4779 1.00000
|
|
2345
|
+
3 -40.2396 1.00000
|
|
2346
|
+
4 -40.2331 1.00000
|
|
2347
|
+
5 -40.2331 1.00000
|
|
2348
|
+
6 -40.2296 1.00000
|
|
2349
|
+
7 -40.2296 1.00000
|
|
2350
|
+
8 -40.2155 1.00000
|
|
2351
|
+
9 -4.1531 1.00000
|
|
2352
|
+
10 -1.3768 1.00000
|
|
2353
|
+
11 3.9956 0.00000
|
|
2354
|
+
12 11.5398 0.00000
|
|
2355
|
+
13 13.7574 0.00000
|
|
2356
|
+
14 13.7574 0.00000
|
|
2357
|
+
15 13.8628 0.00000
|
|
2358
|
+
|
|
2359
|
+
k-point 6 : 0.2500 0.0000 0.2500
|
|
2360
|
+
band No. band energies occupation
|
|
2361
|
+
1 -73.4788 1.00000
|
|
2362
|
+
2 -73.4771 1.00000
|
|
2363
|
+
3 -40.2472 1.00000
|
|
2364
|
+
4 -40.2429 1.00000
|
|
2365
|
+
5 -40.2367 1.00000
|
|
2366
|
+
6 -40.2331 1.00000
|
|
2367
|
+
7 -40.2320 1.00000
|
|
2368
|
+
8 -40.2161 1.00000
|
|
2369
|
+
9 -2.9214 1.00000
|
|
2370
|
+
10 -0.1864 1.00000
|
|
2371
|
+
11 5.0182 0.00000
|
|
2372
|
+
12 6.6992 0.00000
|
|
2373
|
+
13 8.9952 0.00000
|
|
2374
|
+
14 10.7519 0.00000
|
|
2375
|
+
15 11.5009 0.00000
|
|
2376
|
+
|
|
2377
|
+
k-point 7 : 0.5000 0.0000 0.2500
|
|
2378
|
+
band No. band energies occupation
|
|
2379
|
+
1 -73.4773 1.00000
|
|
2380
|
+
2 -73.4766 1.00000
|
|
2381
|
+
3 -40.2594 1.00000
|
|
2382
|
+
4 -40.2557 1.00000
|
|
2383
|
+
5 -40.2403 1.00000
|
|
2384
|
+
6 -40.2347 1.00000
|
|
2385
|
+
7 -40.2270 1.00000
|
|
2386
|
+
8 -40.2192 1.00000
|
|
2387
|
+
9 0.6386 1.00000
|
|
2388
|
+
10 0.6695 1.00000
|
|
2389
|
+
11 3.3700 0.00000
|
|
2390
|
+
12 3.4138 0.00000
|
|
2391
|
+
13 8.3354 0.00000
|
|
2392
|
+
14 8.5104 0.00000
|
|
2393
|
+
15 9.7188 0.00000
|
|
2394
|
+
|
|
2395
|
+
k-point 8 : 0.2500 0.2500 0.2500
|
|
2396
|
+
band No. band energies occupation
|
|
2397
|
+
1 -73.4773 1.00000
|
|
2398
|
+
2 -73.4766 1.00000
|
|
2399
|
+
3 -40.2534 1.00000
|
|
2400
|
+
4 -40.2529 1.00000
|
|
2401
|
+
5 -40.2443 1.00000
|
|
2402
|
+
6 -40.2403 1.00000
|
|
2403
|
+
7 -40.2265 1.00000
|
|
2404
|
+
8 -40.2189 1.00000
|
|
2405
|
+
9 -0.5124 1.00000
|
|
2406
|
+
10 2.0865 0.92505
|
|
2407
|
+
11 4.0870 0.00000
|
|
2408
|
+
12 4.3034 0.00000
|
|
2409
|
+
13 6.5883 0.00000
|
|
2410
|
+
14 7.0153 0.00000
|
|
2411
|
+
15 8.0928 0.00000
|
|
2412
|
+
|
|
2413
|
+
k-point 9 : 0.0000 0.0000 0.5000
|
|
2414
|
+
band No. band energies occupation
|
|
2415
|
+
1 -73.4791 1.00000
|
|
2416
|
+
2 -73.4791 1.00000
|
|
2417
|
+
3 -40.2313 1.00000
|
|
2418
|
+
4 -40.2313 1.00000
|
|
2419
|
+
5 -40.2313 1.00000
|
|
2420
|
+
6 -40.2313 1.00000
|
|
2421
|
+
7 -40.2275 1.00000
|
|
2422
|
+
8 -40.2275 1.00000
|
|
2423
|
+
9 -3.1013 1.00000
|
|
2424
|
+
10 -3.1013 1.00000
|
|
2425
|
+
11 7.5404 0.00000
|
|
2426
|
+
12 7.5404 0.00000
|
|
2427
|
+
13 14.2363 0.00000
|
|
2428
|
+
14 14.2363 0.00000
|
|
2429
|
+
15 14.2363 0.00000
|
|
2430
|
+
|
|
2431
|
+
k-point 10 : 0.2500 0.0000 0.5000
|
|
2432
|
+
band No. band energies occupation
|
|
2433
|
+
1 -73.4779 1.00000
|
|
2434
|
+
2 -73.4779 1.00000
|
|
2435
|
+
3 -40.2459 1.00000
|
|
2436
|
+
4 -40.2459 1.00000
|
|
2437
|
+
5 -40.2344 1.00000
|
|
2438
|
+
6 -40.2344 1.00000
|
|
2439
|
+
7 -40.2237 1.00000
|
|
2440
|
+
8 -40.2237 1.00000
|
|
2441
|
+
9 -1.8848 1.00000
|
|
2442
|
+
10 -1.8848 1.00000
|
|
2443
|
+
11 7.3123 0.00000
|
|
2444
|
+
12 7.3123 0.00000
|
|
2445
|
+
13 8.8278 0.00000
|
|
2446
|
+
14 8.8278 0.00000
|
|
2447
|
+
15 11.6391 0.00000
|
|
2448
|
+
|
|
2449
|
+
k-point 11 : 0.5000 0.0000 0.5000
|
|
2450
|
+
band No. band energies occupation
|
|
2451
|
+
1 -73.4770 1.00000
|
|
2452
|
+
2 -73.4770 1.00000
|
|
2453
|
+
3 -40.2587 1.00000
|
|
2454
|
+
4 -40.2587 1.00000
|
|
2455
|
+
5 -40.2375 1.00000
|
|
2456
|
+
6 -40.2375 1.00000
|
|
2457
|
+
7 -40.2220 1.00000
|
|
2458
|
+
8 -40.2220 1.00000
|
|
2459
|
+
9 1.3671 1.00000
|
|
2460
|
+
10 1.3671 1.00000
|
|
2461
|
+
11 2.0414 0.98109
|
|
2462
|
+
12 2.0414 0.98109
|
|
2463
|
+
13 10.5466 0.00000
|
|
2464
|
+
14 10.5473 0.00000
|
|
2465
|
+
15 10.6031 0.00000
|
|
2466
|
+
|
|
2467
|
+
k-point 12 : 0.2500 0.2500 0.5000
|
|
2468
|
+
band No. band energies occupation
|
|
2469
|
+
1 -73.4769 1.00000
|
|
2470
|
+
2 -73.4769 1.00000
|
|
2471
|
+
3 -40.2539 1.00000
|
|
2472
|
+
4 -40.2539 1.00000
|
|
2473
|
+
5 -40.2429 1.00000
|
|
2474
|
+
6 -40.2429 1.00000
|
|
2475
|
+
7 -40.2213 1.00000
|
|
2476
|
+
8 -40.2213 1.00000
|
|
2477
|
+
9 0.4880 1.00000
|
|
2478
|
+
10 0.4880 1.00000
|
|
2479
|
+
11 4.7947 0.00000
|
|
2480
|
+
12 4.7947 0.00000
|
|
2481
|
+
13 5.6881 0.00000
|
|
2482
|
+
14 5.6881 0.00000
|
|
2483
|
+
15 11.2824 0.00000
|
|
2484
|
+
|
|
2485
|
+
|
|
2486
|
+
--------------------------------------------------------------------------------------------------------
|
|
2487
|
+
|
|
2488
|
+
|
|
2489
|
+
soft charge-density along one line, spin component 1
|
|
2490
|
+
0 1 2 3 4 5 6 7 8 9
|
|
2491
|
+
total charge-density along one line
|
|
2492
|
+
|
|
2493
|
+
soft charge-density along one line, spin component 2
|
|
2494
|
+
0 1 2 3 4 5 6 7 8 9
|
|
2495
|
+
total charge-density along one line
|
|
2496
|
+
|
|
2497
|
+
pseudopotential strength for first ion, spin component: 1
|
|
2498
|
+
-79.874 21.296 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2499
|
+
21.296 -24.555 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2500
|
+
0.000 0.000 -54.242 0.000 0.000 10.227 0.000 0.000
|
|
2501
|
+
0.000 0.000 0.000 -54.233 0.000 0.000 10.223 0.000
|
|
2502
|
+
0.000 0.000 0.000 0.000 -54.242 0.000 0.000 10.227
|
|
2503
|
+
0.000 0.000 10.227 0.000 0.000 6.912 0.000 0.000
|
|
2504
|
+
0.000 0.000 0.000 10.223 0.000 0.000 6.914 0.000
|
|
2505
|
+
0.000 0.000 0.000 0.000 10.227 0.000 0.000 6.912
|
|
2506
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2507
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2508
|
+
0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2509
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2510
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2511
|
+
pseudopotential strength for first ion, spin component: 2
|
|
2512
|
+
-79.874 21.296 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2513
|
+
21.296 -24.555 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2514
|
+
0.000 0.000 -54.242 0.000 0.000 10.227 0.000 0.000
|
|
2515
|
+
0.000 0.000 0.000 -54.233 0.000 0.000 10.223 0.000
|
|
2516
|
+
0.000 0.000 0.000 0.000 -54.242 0.000 0.000 10.227
|
|
2517
|
+
0.000 0.000 10.227 0.000 0.000 6.912 0.000 0.000
|
|
2518
|
+
0.000 0.000 0.000 10.223 0.000 0.000 6.914 0.000
|
|
2519
|
+
0.000 0.000 0.000 0.000 10.227 0.000 0.000 6.912
|
|
2520
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2521
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2522
|
+
0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2523
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2524
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2525
|
+
total augmentation occupancy for first ion, spin component: 1
|
|
2526
|
+
2.000 -0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000
|
|
2527
|
+
-0.005 1.132 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000
|
|
2528
|
+
0.000 0.000 2.001 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2529
|
+
0.000 0.000 0.000 2.001 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2530
|
+
0.000 0.000 0.000 0.000 2.001 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 0.000
|
|
2531
|
+
0.000 0.000 -0.002 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.000 0.000 -0.001
|
|
2532
|
+
0.000 0.000 0.000 -0.003 0.000 0.000 0.033 0.000 0.000 0.000 0.000 0.000 0.000
|
|
2533
|
+
0.000 0.000 0.000 0.000 -0.002 0.000 0.000 0.028 -0.001 0.000 0.000 0.000 0.000
|
|
2534
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.002 0.000 0.000 0.000 0.000
|
|
2535
|
+
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
|
|
2536
|
+
-0.001 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000
|
|
2537
|
+
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
|
|
2538
|
+
0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002
|
|
2539
|
+
total augmentation occupancy for first ion, spin component: 2
|
|
2540
|
+
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
|
|
2541
|
+
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
|
|
2542
|
+
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
|
|
2543
|
+
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
|
|
2544
|
+
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
|
|
2545
|
+
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
|
|
2546
|
+
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
|
|
2547
|
+
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
|
|
2548
|
+
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
|
|
2549
|
+
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
|
|
2550
|
+
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
|
|
2551
|
+
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
|
|
2552
|
+
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
|
|
2553
|
+
|
|
2554
|
+
|
|
2555
|
+
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
2556
|
+
|
|
2557
|
+
|
|
2558
|
+
CHARGE: cpu time 0.66: real time 0.54
|
|
2559
|
+
FORLOC: cpu time 0.01: real time 0.01
|
|
2560
|
+
FORNL : cpu time 9.01: real time 2.33
|
|
2561
|
+
STRESS: cpu time 27.33: real time 6.96
|
|
2562
|
+
FORHAR: cpu time 0.04: real time 0.04
|
|
2563
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
2564
|
+
|
|
2565
|
+
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
2566
|
+
Direction XX YY ZZ XY YZ ZX
|
|
2567
|
+
--------------------------------------------------------------------------------------
|
|
2568
|
+
Alpha Z 64.01645 64.01645 64.01645
|
|
2569
|
+
Ewald -491.32006 -491.32005 -487.02915 0.00000 0.00000 0.00000
|
|
2570
|
+
Hartree 401.65776 401.65777 407.57544 0.00000 0.00000 0.00000
|
|
2571
|
+
E(xc) -138.28499 -138.28502 -138.26812 -0.00003 0.00000 0.00000
|
|
2572
|
+
Local 28.28117 28.28113 16.77003 -0.00001 0.00000 0.00000
|
|
2573
|
+
n-local -342.26691 -342.76757 -342.40709 3.09854 -0.41066 -0.41518
|
|
2574
|
+
augment 40.31914 40.31917 40.49304 0.00001 0.00000 0.00000
|
|
2575
|
+
Kinetic 438.33332 437.21625 438.77978 6.22863 -1.37065 -1.17072
|
|
2576
|
+
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2577
|
+
-------------------------------------------------------------------------------------
|
|
2578
|
+
Total -0.07300 -0.07300 -0.06962 0.00000 0.00000 0.00000
|
|
2579
|
+
in kB -2.58068 -2.58068 -2.46105 0.00000 0.00000 0.00000
|
|
2580
|
+
external pressure = -2.54 kB Pullay stress = 0.00 kB
|
|
2581
|
+
|
|
2582
|
+
|
|
2583
|
+
VOLUME and BASIS-vectors are now :
|
|
2584
|
+
-----------------------------------------------------------------------------
|
|
2585
|
+
energy-cutoff : 800.00
|
|
2586
|
+
volume of cell : 45.32
|
|
2587
|
+
direct lattice vectors reciprocal lattice vectors
|
|
2588
|
+
3.182033005 0.000000000 0.000000000 0.314264496 0.181440692 0.000000000
|
|
2589
|
+
-1.591016502 2.755721418 0.000000000 0.000000000 0.362881383 0.000000000
|
|
2590
|
+
0.000000000 0.000000000 5.168435881 0.000000000 0.000000000 0.193482133
|
|
2591
|
+
|
|
2592
|
+
length of vectors
|
|
2593
|
+
3.182033005 3.182033005 5.168435881 0.362881383 0.362881383 0.193482133
|
|
2594
|
+
|
|
2595
|
+
|
|
2596
|
+
FORCES acting on ions
|
|
2597
|
+
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
2598
|
+
-----------------------------------------------------------------------------------------------
|
|
2599
|
+
0.493E-05 -.151E-03 0.109E-10 -.173E-05 -.210E-05 -.186E-13 -.173E-17 0.867E-18 0.000E+00 0.376E-08 -.199E-07 0.144E-12
|
|
2600
|
+
0.254E-03 0.151E-03 -.191E-10 0.173E-05 0.210E-05 0.185E-13 0.870E-22 -.867E-18 -.108E-18 0.282E-07 0.199E-07 0.556E-13
|
|
2601
|
+
-----------------------------------------------------------------------------------------------
|
|
2602
|
+
0.259E-03 -.105E-10 -.828E-11 0.671E-14 0.166E-14 -.208E-16 -.173E-17 0.699E-25 -.108E-18 0.319E-07 -.584E-12 0.200E-12
|
|
2603
|
+
|
|
2604
|
+
|
|
2605
|
+
POSITION TOTAL-FORCE (eV/Angst)
|
|
2606
|
+
-----------------------------------------------------------------------------------
|
|
2607
|
+
0.00000 1.83715 1.29211 0.000000 0.000000 0.000000
|
|
2608
|
+
1.59102 0.91857 3.87633 0.000000 0.000000 0.000000
|
|
2609
|
+
-----------------------------------------------------------------------------------
|
|
2610
|
+
total drift: 0.000259 0.000000 0.000000
|
|
2611
|
+
|
|
2612
|
+
|
|
2613
|
+
--------------------------------------------------------------------------------------------------------
|
|
2614
|
+
|
|
2615
|
+
|
|
2616
|
+
|
|
2617
|
+
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
2618
|
+
---------------------------------------------------
|
|
2619
|
+
free energy TOTEN = -3.159619 eV
|
|
2620
|
+
|
|
2621
|
+
energy without entropy= -3.155161 energy(sigma->0) = -3.157390
|
|
2622
|
+
|
|
2623
|
+
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.6194930E-02-0.619E-02
|
|
2624
|
+
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.1350154E+02-0.135E+02
|
|
2625
|
+
|
|
2626
|
+
|
|
2627
|
+
--------------------------------------------------------------------------------------------------------
|
|
2628
|
+
|
|
2629
|
+
|
|
2630
|
+
POTLOK: cpu time 0.42: real time 0.42
|
|
2631
|
+
|
|
2632
|
+
|
|
2633
|
+
--------------------------------------------------------------------------------------------------------
|
|
2634
|
+
|
|
2635
|
+
|
|
2636
|
+
Steepest descent step on ions:
|
|
2637
|
+
trial-energy change: -0.006195 1 .order -0.006248 -0.010514 -0.001982
|
|
2638
|
+
(g-gl).g = 0.105E-01 g.g = 0.105E-01 gl.gl = 0.000E+00
|
|
2639
|
+
g(Force) = 0.719E-42 g(Stress)= 0.105E-01 ortho = 0.000E+00
|
|
2640
|
+
gamma = 0.00000
|
|
2641
|
+
trial = 1.00000
|
|
2642
|
+
opt step = 1.24375 (harmonic = 1.23235) maximal distance =0.00000000
|
|
2643
|
+
next E = -3.159860 (d E = -0.00644)
|
|
2644
|
+
|
|
2645
|
+
|
|
2646
|
+
--------------------------------------------------------------------------------------------------------
|
|
2647
|
+
|
|
2648
|
+
|
|
2649
|
+
WAVPRE: cpu time 0.02: real time 0.02
|
|
2650
|
+
FEWALD: cpu time 0.00: real time 0.00
|
|
2651
|
+
GENKIN: cpu time 0.02: real time 0.02
|
|
2652
|
+
ORTHCH: cpu time 3.08: real time 0.79
|
|
2653
|
+
LOOP+: cpu time 303.46: real time 83.45
|
|
2654
|
+
|
|
2655
|
+
|
|
2656
|
+
----------------------------------------- Iteration 3( 1) ---------------------------------------
|
|
2657
|
+
|
|
2658
|
+
|
|
2659
|
+
POTLOK: cpu time 0.57: real time 0.40
|
|
2660
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
2661
|
+
EDDAV: cpu time 37.23: real time 9.57
|
|
2662
|
+
DOS: cpu time 0.01: real time 0.00
|
|
2663
|
+
CHARGE: cpu time 0.73: real time 0.54
|
|
2664
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
2665
|
+
--------------------------------------------
|
|
2666
|
+
LOOP: cpu time 38.58: real time 10.54
|
|
2667
|
+
|
|
2668
|
+
eigenvalue-minimisations : 1028
|
|
2669
|
+
total energy-change (2. order) :-0.1038757E-01 (-0.2654544E-01)
|
|
2670
|
+
number of electron 19.9999949 magnetization 0.0000019
|
|
2671
|
+
augmentation part 7.2113325 magnetization 0.0000335
|
|
2672
|
+
|
|
2673
|
+
Broyden mixing:
|
|
2674
|
+
rms(total) = 0.10166E+00 rms(broyden)= 0.10165E+00
|
|
2675
|
+
rms(prec ) = 0.13029E+00
|
|
2676
|
+
weight for this iteration 100.00
|
|
2677
|
+
|
|
2678
|
+
Free energy of the ion-electron system (eV)
|
|
2679
|
+
---------------------------------------------------
|
|
2680
|
+
alpha Z PSCENC = 64.45238332
|
|
2681
|
+
Ewald energy TEWEN = -1472.99731246
|
|
2682
|
+
-1/2 Hartree DENC = -1213.65894789
|
|
2683
|
+
-exchange EXHF = 0.00000000
|
|
2684
|
+
-V(xc)+E(xc) XCENC = 130.34423888
|
|
2685
|
+
PAW double counting = 2237.48717282 -2432.97087635
|
|
2686
|
+
entropy T*S EENTRO = -0.00449947
|
|
2687
|
+
eigenvalues EBANDS = -772.67108422
|
|
2688
|
+
atomic energy EATOM = 3456.84891727
|
|
2689
|
+
---------------------------------------------------
|
|
2690
|
+
free energy TOTEN = -3.17000810 eV
|
|
2691
|
+
|
|
2692
|
+
energy without entropy = -3.16550864 energy(sigma->0) = -3.16775837
|
|
2693
|
+
|
|
2694
|
+
|
|
2695
|
+
--------------------------------------------------------------------------------------------------------
|
|
2696
|
+
|
|
2697
|
+
|
|
2698
|
+
|
|
2699
|
+
|
|
2700
|
+
----------------------------------------- Iteration 3( 2) ---------------------------------------
|
|
2701
|
+
|
|
2702
|
+
|
|
2703
|
+
POTLOK: cpu time 0.40: real time 0.40
|
|
2704
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
2705
|
+
EDDAV: cpu time 30.28: real time 7.82
|
|
2706
|
+
DOS: cpu time 0.01: real time 0.00
|
|
2707
|
+
CHARGE: cpu time 0.76: real time 0.54
|
|
2708
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
2709
|
+
--------------------------------------------
|
|
2710
|
+
LOOP: cpu time 31.49: real time 8.80
|
|
2711
|
+
|
|
2712
|
+
eigenvalue-minimisations : 792
|
|
2713
|
+
total energy-change (2. order) : 0.8537781E-02 (-0.1611425E-02)
|
|
2714
|
+
number of electron 19.9999949 magnetization 0.0000228
|
|
2715
|
+
augmentation part 7.2156896 magnetization -0.0002296
|
|
2716
|
+
|
|
2717
|
+
Broyden mixing:
|
|
2718
|
+
rms(total) = 0.49312E-01 rms(broyden)= 0.49310E-01
|
|
2719
|
+
rms(prec ) = 0.62854E-01
|
|
2720
|
+
weight for this iteration 100.00
|
|
2721
|
+
|
|
2722
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
2723
|
+
average eigenvalue GAMMA= 1.9373
|
|
2724
|
+
1.9373
|
|
2725
|
+
|
|
2726
|
+
Free energy of the ion-electron system (eV)
|
|
2727
|
+
---------------------------------------------------
|
|
2728
|
+
alpha Z PSCENC = 64.45238332
|
|
2729
|
+
Ewald energy TEWEN = -1472.99731246
|
|
2730
|
+
-1/2 Hartree DENC = -1210.69379746
|
|
2731
|
+
-exchange EXHF = 0.00000000
|
|
2732
|
+
-V(xc)+E(xc) XCENC = 130.18273484
|
|
2733
|
+
PAW double counting = 2234.98768666 -2430.43305650
|
|
2734
|
+
entropy T*S EENTRO = -0.00448702
|
|
2735
|
+
eigenvalues EBANDS = -775.50453896
|
|
2736
|
+
atomic energy EATOM = 3456.84891727
|
|
2737
|
+
---------------------------------------------------
|
|
2738
|
+
free energy TOTEN = -3.16147032 eV
|
|
2739
|
+
|
|
2740
|
+
energy without entropy = -3.15698330 energy(sigma->0) = -3.15922681
|
|
2741
|
+
|
|
2742
|
+
|
|
2743
|
+
--------------------------------------------------------------------------------------------------------
|
|
2744
|
+
|
|
2745
|
+
|
|
2746
|
+
|
|
2747
|
+
|
|
2748
|
+
----------------------------------------- Iteration 3( 3) ---------------------------------------
|
|
2749
|
+
|
|
2750
|
+
|
|
2751
|
+
POTLOK: cpu time 0.39: real time 0.40
|
|
2752
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
2753
|
+
EDDAV: cpu time 36.15: real time 9.28
|
|
2754
|
+
DOS: cpu time 0.00: real time 0.00
|
|
2755
|
+
CHARGE: cpu time 0.60: real time 0.54
|
|
2756
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
2757
|
+
--------------------------------------------
|
|
2758
|
+
LOOP: cpu time 37.18: real time 10.26
|
|
2759
|
+
|
|
2760
|
+
eigenvalue-minimisations : 986
|
|
2761
|
+
total energy-change (2. order) : 0.1809780E-02 (-0.1583007E-02)
|
|
2762
|
+
number of electron 19.9999950 magnetization -0.0000156
|
|
2763
|
+
augmentation part 7.1913655 magnetization -0.0000326
|
|
2764
|
+
|
|
2765
|
+
Broyden mixing:
|
|
2766
|
+
rms(total) = 0.15013E-01 rms(broyden)= 0.15004E-01
|
|
2767
|
+
rms(prec ) = 0.18569E-01
|
|
2768
|
+
weight for this iteration 100.00
|
|
2769
|
+
|
|
2770
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
2771
|
+
average eigenvalue GAMMA= 1.1593
|
|
2772
|
+
1.7179 0.6006
|
|
2773
|
+
|
|
2774
|
+
Free energy of the ion-electron system (eV)
|
|
2775
|
+
---------------------------------------------------
|
|
2776
|
+
alpha Z PSCENC = 64.45238332
|
|
2777
|
+
Ewald energy TEWEN = -1472.99731246
|
|
2778
|
+
-1/2 Hartree DENC = -1207.97320984
|
|
2779
|
+
-exchange EXHF = 0.00000000
|
|
2780
|
+
-V(xc)+E(xc) XCENC = 130.03956839
|
|
2781
|
+
PAW double counting = 2232.51020155 -2428.25259605
|
|
2782
|
+
entropy T*S EENTRO = -0.00446784
|
|
2783
|
+
eigenvalues EBANDS = -777.78314489
|
|
2784
|
+
atomic energy EATOM = 3456.84891727
|
|
2785
|
+
---------------------------------------------------
|
|
2786
|
+
free energy TOTEN = -3.15966054 eV
|
|
2787
|
+
|
|
2788
|
+
energy without entropy = -3.15519270 energy(sigma->0) = -3.15742662
|
|
2789
|
+
|
|
2790
|
+
|
|
2791
|
+
--------------------------------------------------------------------------------------------------------
|
|
2792
|
+
|
|
2793
|
+
|
|
2794
|
+
|
|
2795
|
+
|
|
2796
|
+
----------------------------------------- Iteration 3( 4) ---------------------------------------
|
|
2797
|
+
|
|
2798
|
+
|
|
2799
|
+
POTLOK: cpu time 0.40: real time 0.40
|
|
2800
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
2801
|
+
EDDAV: cpu time 29.51: real time 7.59
|
|
2802
|
+
DOS: cpu time 0.01: real time 0.00
|
|
2803
|
+
CHARGE: cpu time 0.69: real time 0.54
|
|
2804
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
2805
|
+
--------------------------------------------
|
|
2806
|
+
LOOP: cpu time 30.64: real time 8.57
|
|
2807
|
+
|
|
2808
|
+
eigenvalue-minimisations : 762
|
|
2809
|
+
total energy-change (2. order) : 0.1898423E-04 (-0.4062973E-04)
|
|
2810
|
+
number of electron 19.9999950 magnetization 0.0000312
|
|
2811
|
+
augmentation part 7.1903504 magnetization 0.0000272
|
|
2812
|
+
|
|
2813
|
+
Broyden mixing:
|
|
2814
|
+
rms(total) = 0.71901E-02 rms(broyden)= 0.71896E-02
|
|
2815
|
+
rms(prec ) = 0.85968E-02
|
|
2816
|
+
weight for this iteration 100.00
|
|
2817
|
+
|
|
2818
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
2819
|
+
average eigenvalue GAMMA= 1.1541
|
|
2820
|
+
1.7364 0.8630 0.8630
|
|
2821
|
+
|
|
2822
|
+
Free energy of the ion-electron system (eV)
|
|
2823
|
+
---------------------------------------------------
|
|
2824
|
+
alpha Z PSCENC = 64.45238332
|
|
2825
|
+
Ewald energy TEWEN = -1472.99731246
|
|
2826
|
+
-1/2 Hartree DENC = -1208.41853442
|
|
2827
|
+
-exchange EXHF = 0.00000000
|
|
2828
|
+
-V(xc)+E(xc) XCENC = 130.06290137
|
|
2829
|
+
PAW double counting = 2233.86455898 -2429.56750239
|
|
2830
|
+
entropy T*S EENTRO = -0.00446724
|
|
2831
|
+
eigenvalues EBANDS = -777.40058600
|
|
2832
|
+
atomic energy EATOM = 3456.84891727
|
|
2833
|
+
---------------------------------------------------
|
|
2834
|
+
free energy TOTEN = -3.15964156 eV
|
|
2835
|
+
|
|
2836
|
+
energy without entropy = -3.15517432 energy(sigma->0) = -3.15740794
|
|
2837
|
+
|
|
2838
|
+
|
|
2839
|
+
--------------------------------------------------------------------------------------------------------
|
|
2840
|
+
|
|
2841
|
+
|
|
2842
|
+
|
|
2843
|
+
|
|
2844
|
+
----------------------------------------- Iteration 3( 5) ---------------------------------------
|
|
2845
|
+
|
|
2846
|
+
|
|
2847
|
+
POTLOK: cpu time 0.40: real time 0.40
|
|
2848
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
2849
|
+
EDDAV: cpu time 34.86: real time 8.93
|
|
2850
|
+
DOS: cpu time 0.00: real time 0.00
|
|
2851
|
+
CHARGE: cpu time 0.98: real time 0.54
|
|
2852
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
2853
|
+
--------------------------------------------
|
|
2854
|
+
LOOP: cpu time 36.27: real time 9.91
|
|
2855
|
+
|
|
2856
|
+
eigenvalue-minimisations : 939
|
|
2857
|
+
total energy-change (2. order) :-0.1004976E-03 (-0.6140571E-05)
|
|
2858
|
+
number of electron 19.9999950 magnetization 0.0000283
|
|
2859
|
+
augmentation part 7.1887140 magnetization 0.0000097
|
|
2860
|
+
|
|
2861
|
+
Broyden mixing:
|
|
2862
|
+
rms(total) = 0.41578E-02 rms(broyden)= 0.41576E-02
|
|
2863
|
+
rms(prec ) = 0.50203E-02
|
|
2864
|
+
weight for this iteration 100.00
|
|
2865
|
+
|
|
2866
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
2867
|
+
average eigenvalue GAMMA= 1.5802
|
|
2868
|
+
2.8048 1.4405 1.4405 0.6350
|
|
2869
|
+
|
|
2870
|
+
Free energy of the ion-electron system (eV)
|
|
2871
|
+
---------------------------------------------------
|
|
2872
|
+
alpha Z PSCENC = 64.45238332
|
|
2873
|
+
Ewald energy TEWEN = -1472.99731246
|
|
2874
|
+
-1/2 Hartree DENC = -1208.57586742
|
|
2875
|
+
-exchange EXHF = 0.00000000
|
|
2876
|
+
-V(xc)+E(xc) XCENC = 130.06931543
|
|
2877
|
+
PAW double counting = 2235.89685355 -2431.50653315
|
|
2878
|
+
entropy T*S EENTRO = -0.00446288
|
|
2879
|
+
eigenvalues EBANDS = -777.34303572
|
|
2880
|
+
atomic energy EATOM = 3456.84891727
|
|
2881
|
+
---------------------------------------------------
|
|
2882
|
+
free energy TOTEN = -3.15974206 eV
|
|
2883
|
+
|
|
2884
|
+
energy without entropy = -3.15527918 energy(sigma->0) = -3.15751062
|
|
2885
|
+
|
|
2886
|
+
|
|
2887
|
+
--------------------------------------------------------------------------------------------------------
|
|
2888
|
+
|
|
2889
|
+
|
|
2890
|
+
|
|
2891
|
+
|
|
2892
|
+
----------------------------------------- Iteration 3( 6) ---------------------------------------
|
|
2893
|
+
|
|
2894
|
+
|
|
2895
|
+
POTLOK: cpu time 0.40: real time 0.40
|
|
2896
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
2897
|
+
EDDAV: cpu time 33.81: real time 8.68
|
|
2898
|
+
DOS: cpu time 0.01: real time 0.00
|
|
2899
|
+
CHARGE: cpu time 0.80: real time 0.54
|
|
2900
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
2901
|
+
--------------------------------------------
|
|
2902
|
+
LOOP: cpu time 35.06: real time 9.66
|
|
2903
|
+
|
|
2904
|
+
eigenvalue-minimisations : 906
|
|
2905
|
+
total energy-change (2. order) :-0.2557661E-04 (-0.7005575E-05)
|
|
2906
|
+
number of electron 19.9999950 magnetization 0.0000062
|
|
2907
|
+
augmentation part 7.1864819 magnetization 0.0000243
|
|
2908
|
+
|
|
2909
|
+
Broyden mixing:
|
|
2910
|
+
rms(total) = 0.13787E-02 rms(broyden)= 0.13784E-02
|
|
2911
|
+
rms(prec ) = 0.17603E-02
|
|
2912
|
+
weight for this iteration 100.00
|
|
2913
|
+
|
|
2914
|
+
eigenvalues of (default mixing * dielectric matrix)
|
|
2915
|
+
average eigenvalue GAMMA= 1.4469
|
|
2916
|
+
2.6990 1.5017 1.5017 0.8697 0.6627
|
|
2917
|
+
|
|
2918
|
+
Free energy of the ion-electron system (eV)
|
|
2919
|
+
---------------------------------------------------
|
|
2920
|
+
alpha Z PSCENC = 64.45238332
|
|
2921
|
+
Ewald energy TEWEN = -1472.99731246
|
|
2922
|
+
-1/2 Hartree DENC = -1208.75042364
|
|
2923
|
+
-exchange EXHF = 0.00000000
|
|
2924
|
+
-V(xc)+E(xc) XCENC = 130.07667332
|
|
2925
|
+
PAW double counting = 2237.79756801 -2433.31258922
|
|
2926
|
+
entropy T*S EENTRO = -0.00445935
|
|
2927
|
+
eigenvalues EBANDS = -777.27052488
|
|
2928
|
+
atomic energy EATOM = 3456.84891727
|
|
2929
|
+
---------------------------------------------------
|
|
2930
|
+
free energy TOTEN = -3.15976763 eV
|
|
2931
|
+
|
|
2932
|
+
energy without entropy = -3.15530829 energy(sigma->0) = -3.15753796
|
|
2933
|
+
|
|
2934
|
+
|
|
2935
|
+
--------------------------------------------------------------------------------------------------------
|
|
2936
|
+
|
|
2937
|
+
|
|
2938
|
+
|
|
2939
|
+
|
|
2940
|
+
----------------------------------------- Iteration 3( 7) ---------------------------------------
|
|
2941
|
+
|
|
2942
|
+
|
|
2943
|
+
POTLOK: cpu time 0.40: real time 0.40
|
|
2944
|
+
SETDIJ: cpu time 0.03: real time 0.03
|
|
2945
|
+
EDDAV: cpu time 19.05: real time 4.89
|
|
2946
|
+
DOS: cpu time 0.00: real time 0.00
|
|
2947
|
+
--------------------------------------------
|
|
2948
|
+
LOOP: cpu time 19.47: real time 5.32
|
|
2949
|
+
|
|
2950
|
+
eigenvalue-minimisations : 402
|
|
2951
|
+
total energy-change (2. order) : 0.1063417E-05 (-0.1240847E-06)
|
|
2952
|
+
number of electron 19.9999950 magnetization 0.0000062
|
|
2953
|
+
augmentation part 7.1864819 magnetization 0.0000243
|
|
2954
|
+
|
|
2955
|
+
Free energy of the ion-electron system (eV)
|
|
2956
|
+
---------------------------------------------------
|
|
2957
|
+
alpha Z PSCENC = 64.45238332
|
|
2958
|
+
Ewald energy TEWEN = -1472.99731246
|
|
2959
|
+
-1/2 Hartree DENC = -1208.79512225
|
|
2960
|
+
-exchange EXHF = 0.00000000
|
|
2961
|
+
-V(xc)+E(xc) XCENC = 130.07885668
|
|
2962
|
+
PAW double counting = 2237.87327603 -2433.37510362
|
|
2963
|
+
entropy T*S EENTRO = -0.00445966
|
|
2964
|
+
eigenvalues EBANDS = -777.24120188
|
|
2965
|
+
atomic energy EATOM = 3456.84891727
|
|
2966
|
+
---------------------------------------------------
|
|
2967
|
+
free energy TOTEN = -3.15976657 eV
|
|
2968
|
+
|
|
2969
|
+
energy without entropy = -3.15530691 energy(sigma->0) = -3.15753674
|
|
2970
|
+
|
|
2971
|
+
|
|
2972
|
+
--------------------------------------------------------------------------------------------------------
|
|
2973
|
+
|
|
2974
|
+
|
|
2975
|
+
|
|
2976
|
+
|
|
2977
|
+
average (electrostatic) potential at core
|
|
2978
|
+
the test charge radii are 0.7298
|
|
2979
|
+
(the norm of the test charge is 1.0000)
|
|
2980
|
+
1 -47.4481 2 -47.4481
|
|
2981
|
+
|
|
2982
|
+
|
|
2983
|
+
|
|
2984
|
+
E-fermi : 2.2200 XC(G=0): -8.8117 alpha+bet : -7.2876
|
|
2985
|
+
|
|
2986
|
+
|
|
2987
|
+
spin component 1
|
|
2988
|
+
|
|
2989
|
+
k-point 1 : 0.0000 0.0000 0.0000
|
|
2990
|
+
band No. band energies occupation
|
|
2991
|
+
1 -73.4388 1.00000
|
|
2992
|
+
2 -73.4351 1.00000
|
|
2993
|
+
3 -40.2027 1.00000
|
|
2994
|
+
4 -40.1913 1.00000
|
|
2995
|
+
5 -40.1913 1.00000
|
|
2996
|
+
6 -40.1863 1.00000
|
|
2997
|
+
7 -40.1863 1.00000
|
|
2998
|
+
8 -40.1677 1.00000
|
|
2999
|
+
9 -4.5019 1.00000
|
|
3000
|
+
10 0.8077 1.00000
|
|
3001
|
+
11 1.2566 1.00000
|
|
3002
|
+
12 13.5657 0.00000
|
|
3003
|
+
13 13.5657 0.00000
|
|
3004
|
+
14 13.7280 0.00000
|
|
3005
|
+
15 13.7280 0.00000
|
|
3006
|
+
|
|
3007
|
+
k-point 2 : 0.2500 0.0000 0.0000
|
|
3008
|
+
band No. band energies occupation
|
|
3009
|
+
1 -73.4374 1.00000
|
|
3010
|
+
2 -73.4349 1.00000
|
|
3011
|
+
3 -40.2043 1.00000
|
|
3012
|
+
4 -40.1993 1.00000
|
|
3013
|
+
5 -40.1968 1.00000
|
|
3014
|
+
6 -40.1955 1.00000
|
|
3015
|
+
7 -40.1886 1.00000
|
|
3016
|
+
8 -40.1708 1.00000
|
|
3017
|
+
9 -3.2594 1.00000
|
|
3018
|
+
10 1.9426 0.99996
|
|
3019
|
+
11 2.4261 0.00178
|
|
3020
|
+
12 6.3747 0.00000
|
|
3021
|
+
13 10.5319 0.00000
|
|
3022
|
+
14 10.5919 0.00000
|
|
3023
|
+
15 11.1144 0.00000
|
|
3024
|
+
|
|
3025
|
+
k-point 3 : 0.5000 0.0000 0.0000
|
|
3026
|
+
band No. band energies occupation
|
|
3027
|
+
1 -73.4356 1.00000
|
|
3028
|
+
2 -73.4344 1.00000
|
|
3029
|
+
3 -40.2172 1.00000
|
|
3030
|
+
4 -40.2119 1.00000
|
|
3031
|
+
5 -40.1994 1.00000
|
|
3032
|
+
6 -40.1912 1.00000
|
|
3033
|
+
7 -40.1879 1.00000
|
|
3034
|
+
8 -40.1765 1.00000
|
|
3035
|
+
9 0.3428 1.00000
|
|
3036
|
+
10 0.3691 1.00000
|
|
3037
|
+
11 5.2091 0.00000
|
|
3038
|
+
12 5.5425 0.00000
|
|
3039
|
+
13 5.8369 0.00000
|
|
3040
|
+
14 6.2428 0.00000
|
|
3041
|
+
15 9.4967 0.00000
|
|
3042
|
+
|
|
3043
|
+
k-point 4 : 0.2500 0.2500 0.0000
|
|
3044
|
+
band No. band energies occupation
|
|
3045
|
+
1 -73.4356 1.00000
|
|
3046
|
+
2 -73.4345 1.00000
|
|
3047
|
+
3 -40.2116 1.00000
|
|
3048
|
+
4 -40.2096 1.00000
|
|
3049
|
+
5 -40.2018 1.00000
|
|
3050
|
+
6 -40.1969 1.00000
|
|
3051
|
+
7 -40.1880 1.00000
|
|
3052
|
+
8 -40.1765 1.00000
|
|
3053
|
+
9 -0.8290 1.00000
|
|
3054
|
+
10 3.5124 0.00000
|
|
3055
|
+
11 3.8178 0.00000
|
|
3056
|
+
12 4.2199 0.00000
|
|
3057
|
+
13 5.4997 0.00000
|
|
3058
|
+
14 8.5644 0.00000
|
|
3059
|
+
15 9.1416 0.00000
|
|
3060
|
+
|
|
3061
|
+
k-point 5 : 0.0000 0.0000 0.2500
|
|
3062
|
+
band No. band energies occupation
|
|
3063
|
+
1 -73.4387 1.00000
|
|
3064
|
+
2 -73.4361 1.00000
|
|
3065
|
+
3 -40.1979 1.00000
|
|
3066
|
+
4 -40.1908 1.00000
|
|
3067
|
+
5 -40.1908 1.00000
|
|
3068
|
+
6 -40.1872 1.00000
|
|
3069
|
+
7 -40.1872 1.00000
|
|
3070
|
+
8 -40.1732 1.00000
|
|
3071
|
+
9 -4.1469 1.00000
|
|
3072
|
+
10 -1.3593 1.00000
|
|
3073
|
+
11 4.0342 0.00000
|
|
3074
|
+
12 11.6050 0.00000
|
|
3075
|
+
13 13.8332 0.00000
|
|
3076
|
+
14 13.8332 0.00000
|
|
3077
|
+
15 13.9513 0.00000
|
|
3078
|
+
|
|
3079
|
+
k-point 6 : 0.2500 0.0000 0.2500
|
|
3080
|
+
band No. band energies occupation
|
|
3081
|
+
1 -73.4370 1.00000
|
|
3082
|
+
2 -73.4352 1.00000
|
|
3083
|
+
3 -40.2053 1.00000
|
|
3084
|
+
4 -40.2009 1.00000
|
|
3085
|
+
5 -40.1945 1.00000
|
|
3086
|
+
6 -40.1911 1.00000
|
|
3087
|
+
7 -40.1896 1.00000
|
|
3088
|
+
8 -40.1738 1.00000
|
|
3089
|
+
9 -2.9095 1.00000
|
|
3090
|
+
10 -0.1640 1.00000
|
|
3091
|
+
11 5.0591 0.00000
|
|
3092
|
+
12 6.7551 0.00000
|
|
3093
|
+
13 9.0535 0.00000
|
|
3094
|
+
14 10.8275 0.00000
|
|
3095
|
+
15 11.5706 0.00000
|
|
3096
|
+
|
|
3097
|
+
k-point 7 : 0.5000 0.0000 0.2500
|
|
3098
|
+
band No. band energies occupation
|
|
3099
|
+
1 -73.4354 1.00000
|
|
3100
|
+
2 -73.4347 1.00000
|
|
3101
|
+
3 -40.2178 1.00000
|
|
3102
|
+
4 -40.2140 1.00000
|
|
3103
|
+
5 -40.1982 1.00000
|
|
3104
|
+
6 -40.1924 1.00000
|
|
3105
|
+
7 -40.1849 1.00000
|
|
3106
|
+
8 -40.1769 1.00000
|
|
3107
|
+
9 0.6626 1.00000
|
|
3108
|
+
10 0.6994 1.00000
|
|
3109
|
+
11 3.4057 0.00000
|
|
3110
|
+
12 3.4548 0.00000
|
|
3111
|
+
13 8.3875 0.00000
|
|
3112
|
+
14 8.5654 0.00000
|
|
3113
|
+
15 9.7914 0.00000
|
|
3114
|
+
|
|
3115
|
+
k-point 8 : 0.2500 0.2500 0.2500
|
|
3116
|
+
band No. band energies occupation
|
|
3117
|
+
1 -73.4354 1.00000
|
|
3118
|
+
2 -73.4347 1.00000
|
|
3119
|
+
3 -40.2117 1.00000
|
|
3120
|
+
4 -40.2111 1.00000
|
|
3121
|
+
5 -40.2023 1.00000
|
|
3122
|
+
6 -40.1982 1.00000
|
|
3123
|
+
7 -40.1844 1.00000
|
|
3124
|
+
8 -40.1766 1.00000
|
|
3125
|
+
9 -0.4900 1.00000
|
|
3126
|
+
10 2.1172 0.92688
|
|
3127
|
+
11 4.1250 0.00000
|
|
3128
|
+
12 4.3488 0.00000
|
|
3129
|
+
13 6.6377 0.00000
|
|
3130
|
+
14 7.0738 0.00000
|
|
3131
|
+
15 8.1564 0.00000
|
|
3132
|
+
|
|
3133
|
+
k-point 9 : 0.0000 0.0000 0.5000
|
|
3134
|
+
band No. band energies occupation
|
|
3135
|
+
1 -73.4373 1.00000
|
|
3136
|
+
2 -73.4373 1.00000
|
|
3137
|
+
3 -40.1890 1.00000
|
|
3138
|
+
4 -40.1890 1.00000
|
|
3139
|
+
5 -40.1890 1.00000
|
|
3140
|
+
6 -40.1890 1.00000
|
|
3141
|
+
7 -40.1855 1.00000
|
|
3142
|
+
8 -40.1855 1.00000
|
|
3143
|
+
9 -3.0907 1.00000
|
|
3144
|
+
10 -3.0907 1.00000
|
|
3145
|
+
11 7.5916 0.00000
|
|
3146
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3148
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3149
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3150
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|
|
3151
|
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k-point 10 : 0.2500 0.0000 0.5000
|
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3152
|
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band No. band energies occupation
|
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3153
|
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1 -73.4361 1.00000
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3154
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2 -73.4361 1.00000
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3155
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3156
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3157
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3158
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3159
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3160
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3161
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3162
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3163
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3165
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3166
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3167
|
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15 11.7170 0.00000
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3168
|
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|
|
3169
|
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k-point 11 : 0.5000 0.0000 0.5000
|
|
3170
|
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band No. band energies occupation
|
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3171
|
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1 -73.4351 1.00000
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3172
|
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2 -73.4351 1.00000
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3173
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3174
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3175
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3176
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3177
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3178
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3179
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3180
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3181
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11 2.0777 0.97785
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3182
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3183
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3184
|
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3185
|
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15 10.6778 0.00000
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3186
|
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|
|
3187
|
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k-point 12 : 0.2500 0.2500 0.5000
|
|
3188
|
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band No. band energies occupation
|
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3189
|
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1 -73.4350 1.00000
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3190
|
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2 -73.4350 1.00000
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3191
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3192
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3193
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3194
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6 -40.2009 1.00000
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3195
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3196
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3197
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3198
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3199
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11 4.8347 0.00000
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3200
|
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12 4.8347 0.00000
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3201
|
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13 5.7432 0.00000
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3202
|
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14 5.7432 0.00000
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|
3203
|
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15 11.3552 0.00000
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|
3204
|
+
|
|
3205
|
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spin component 2
|
|
3206
|
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|
|
3207
|
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k-point 1 : 0.0000 0.0000 0.0000
|
|
3208
|
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band No. band energies occupation
|
|
3209
|
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1 -73.4388 1.00000
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3210
|
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2 -73.4351 1.00000
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3211
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3 -40.2027 1.00000
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3212
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4 -40.1913 1.00000
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3213
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3214
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6 -40.1863 1.00000
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3215
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3216
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8 -40.1678 1.00000
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3217
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9 -4.5019 1.00000
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3218
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10 0.8077 1.00000
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3219
|
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11 1.2566 1.00000
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3220
|
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12 13.5657 0.00000
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3221
|
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13 13.5657 0.00000
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3222
|
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14 13.7280 0.00000
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3223
|
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15 13.7280 0.00000
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|
3224
|
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|
|
3225
|
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k-point 2 : 0.2500 0.0000 0.0000
|
|
3226
|
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band No. band energies occupation
|
|
3227
|
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1 -73.4374 1.00000
|
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3228
|
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2 -73.4349 1.00000
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3229
|
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3 -40.2043 1.00000
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3230
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4 -40.1993 1.00000
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3231
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3232
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6 -40.1956 1.00000
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3233
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3234
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3235
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9 -3.2594 1.00000
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3236
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10 1.9426 0.99996
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3237
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11 2.4261 0.00178
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3238
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12 6.3747 0.00000
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3239
|
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13 10.5319 0.00000
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3240
|
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14 10.5919 0.00000
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3241
|
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15 11.1144 0.00000
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3242
|
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|
|
3243
|
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k-point 3 : 0.5000 0.0000 0.0000
|
|
3244
|
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band No. band energies occupation
|
|
3245
|
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1 -73.4356 1.00000
|
|
3246
|
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2 -73.4344 1.00000
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3247
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3 -40.2172 1.00000
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3248
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4 -40.2119 1.00000
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3249
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5 -40.1994 1.00000
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3250
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6 -40.1912 1.00000
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3251
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3252
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3253
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9 0.3428 1.00000
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3254
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10 0.3691 1.00000
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3255
|
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11 5.2091 0.00000
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3256
|
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12 5.5425 0.00000
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3257
|
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13 5.8370 0.00000
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3258
|
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14 6.2428 0.00000
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3259
|
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15 9.4967 0.00000
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|
3260
|
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|
|
3261
|
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k-point 4 : 0.2500 0.2500 0.0000
|
|
3262
|
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band No. band energies occupation
|
|
3263
|
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1 -73.4356 1.00000
|
|
3264
|
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2 -73.4345 1.00000
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|
3265
|
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3 -40.2116 1.00000
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3266
|
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4 -40.2096 1.00000
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3267
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5 -40.2018 1.00000
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3268
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6 -40.1969 1.00000
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3269
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7 -40.1880 1.00000
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3270
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8 -40.1765 1.00000
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3271
|
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9 -0.8290 1.00000
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3272
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10 3.5124 0.00000
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3273
|
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11 3.8178 0.00000
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3274
|
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12 4.2199 0.00000
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3275
|
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13 5.4997 0.00000
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3276
|
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14 8.5644 0.00000
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|
3277
|
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15 9.1416 0.00000
|
|
3278
|
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|
|
3279
|
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k-point 5 : 0.0000 0.0000 0.2500
|
|
3280
|
+
band No. band energies occupation
|
|
3281
|
+
1 -73.4387 1.00000
|
|
3282
|
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2 -73.4361 1.00000
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|
3283
|
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3 -40.1979 1.00000
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3284
|
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4 -40.1908 1.00000
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3285
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5 -40.1908 1.00000
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3286
|
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6 -40.1872 1.00000
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3287
|
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7 -40.1872 1.00000
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3288
|
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8 -40.1732 1.00000
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3289
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9 -4.1469 1.00000
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3290
|
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10 -1.3593 1.00000
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3291
|
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11 4.0342 0.00000
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3292
|
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12 11.6050 0.00000
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3293
|
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13 13.8332 0.00000
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3294
|
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14 13.8332 0.00000
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3295
|
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15 13.9514 0.00000
|
|
3296
|
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|
|
3297
|
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k-point 6 : 0.2500 0.0000 0.2500
|
|
3298
|
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band No. band energies occupation
|
|
3299
|
+
1 -73.4370 1.00000
|
|
3300
|
+
2 -73.4352 1.00000
|
|
3301
|
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3 -40.2053 1.00000
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|
3302
|
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4 -40.2009 1.00000
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3303
|
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5 -40.1945 1.00000
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3304
|
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6 -40.1912 1.00000
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3305
|
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7 -40.1896 1.00000
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3306
|
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8 -40.1738 1.00000
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3307
|
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9 -2.9095 1.00000
|
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3308
|
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10 -0.1640 1.00000
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3309
|
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11 5.0591 0.00000
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3310
|
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12 6.7551 0.00000
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3311
|
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13 9.0535 0.00000
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|
3312
|
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14 10.8275 0.00000
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|
3313
|
+
15 11.5706 0.00000
|
|
3314
|
+
|
|
3315
|
+
k-point 7 : 0.5000 0.0000 0.2500
|
|
3316
|
+
band No. band energies occupation
|
|
3317
|
+
1 -73.4354 1.00000
|
|
3318
|
+
2 -73.4347 1.00000
|
|
3319
|
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3 -40.2178 1.00000
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|
3320
|
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4 -40.2140 1.00000
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3321
|
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5 -40.1982 1.00000
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3322
|
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6 -40.1924 1.00000
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3323
|
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7 -40.1849 1.00000
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3324
|
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8 -40.1769 1.00000
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3325
|
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9 0.6626 1.00000
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3326
|
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10 0.6994 1.00000
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|
3327
|
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11 3.4057 0.00000
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|
3328
|
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12 3.4548 0.00000
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|
3329
|
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13 8.3875 0.00000
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|
3330
|
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14 8.5654 0.00000
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|
3331
|
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15 9.7914 0.00000
|
|
3332
|
+
|
|
3333
|
+
k-point 8 : 0.2500 0.2500 0.2500
|
|
3334
|
+
band No. band energies occupation
|
|
3335
|
+
1 -73.4354 1.00000
|
|
3336
|
+
2 -73.4347 1.00000
|
|
3337
|
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3 -40.2117 1.00000
|
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3338
|
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4 -40.2112 1.00000
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3339
|
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5 -40.2023 1.00000
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3340
|
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6 -40.1982 1.00000
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3341
|
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7 -40.1844 1.00000
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3342
|
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8 -40.1766 1.00000
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3343
|
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9 -0.4900 1.00000
|
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3344
|
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10 2.1172 0.92687
|
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3345
|
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11 4.1250 0.00000
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3346
|
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12 4.3488 0.00000
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|
3347
|
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13 6.6377 0.00000
|
|
3348
|
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14 7.0738 0.00000
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|
3349
|
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15 8.1564 0.00000
|
|
3350
|
+
|
|
3351
|
+
k-point 9 : 0.0000 0.0000 0.5000
|
|
3352
|
+
band No. band energies occupation
|
|
3353
|
+
1 -73.4373 1.00000
|
|
3354
|
+
2 -73.4373 1.00000
|
|
3355
|
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3 -40.1890 1.00000
|
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3356
|
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4 -40.1890 1.00000
|
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3357
|
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5 -40.1890 1.00000
|
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3358
|
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6 -40.1890 1.00000
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3359
|
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7 -40.1855 1.00000
|
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3360
|
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8 -40.1855 1.00000
|
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3361
|
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9 -3.0907 1.00000
|
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3362
|
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10 -3.0907 1.00000
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3363
|
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3364
|
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3365
|
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|
3366
|
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14 14.3131 0.00000
|
|
3367
|
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15 14.3131 0.00000
|
|
3368
|
+
|
|
3369
|
+
k-point 10 : 0.2500 0.0000 0.5000
|
|
3370
|
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band No. band energies occupation
|
|
3371
|
+
1 -73.4361 1.00000
|
|
3372
|
+
2 -73.4361 1.00000
|
|
3373
|
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3 -40.2040 1.00000
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|
3374
|
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4 -40.2040 1.00000
|
|
3375
|
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5 -40.1921 1.00000
|
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3376
|
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6 -40.1921 1.00000
|
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3377
|
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|
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3378
|
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8 -40.1816 1.00000
|
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3379
|
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9 -1.8688 1.00000
|
|
3380
|
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10 -1.8688 1.00000
|
|
3381
|
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11 7.3648 0.00000
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3382
|
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3383
|
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|
|
3384
|
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14 8.8858 0.00000
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|
3385
|
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15 11.7170 0.00000
|
|
3386
|
+
|
|
3387
|
+
k-point 11 : 0.5000 0.0000 0.5000
|
|
3388
|
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band No. band energies occupation
|
|
3389
|
+
1 -73.4351 1.00000
|
|
3390
|
+
2 -73.4351 1.00000
|
|
3391
|
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3 -40.2172 1.00000
|
|
3392
|
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4 -40.2172 1.00000
|
|
3393
|
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5 -40.1953 1.00000
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|
3394
|
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6 -40.1953 1.00000
|
|
3395
|
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7 -40.1798 1.00000
|
|
3396
|
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8 -40.1798 1.00000
|
|
3397
|
+
9 1.3941 1.00000
|
|
3398
|
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10 1.3941 1.00000
|
|
3399
|
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11 2.0777 0.97785
|
|
3400
|
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12 2.0778 0.97785
|
|
3401
|
+
13 10.6032 0.00000
|
|
3402
|
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14 10.6032 0.00000
|
|
3403
|
+
15 10.6779 0.00000
|
|
3404
|
+
|
|
3405
|
+
k-point 12 : 0.2500 0.2500 0.5000
|
|
3406
|
+
band No. band energies occupation
|
|
3407
|
+
1 -73.4350 1.00000
|
|
3408
|
+
2 -73.4350 1.00000
|
|
3409
|
+
3 -40.2122 1.00000
|
|
3410
|
+
4 -40.2122 1.00000
|
|
3411
|
+
5 -40.2009 1.00000
|
|
3412
|
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6 -40.2009 1.00000
|
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3413
|
+
7 -40.1790 1.00000
|
|
3414
|
+
8 -40.1790 1.00000
|
|
3415
|
+
9 0.5139 1.00000
|
|
3416
|
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10 0.5139 1.00000
|
|
3417
|
+
11 4.8347 0.00000
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|
3418
|
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12 4.8347 0.00000
|
|
3419
|
+
13 5.7432 0.00000
|
|
3420
|
+
14 5.7432 0.00000
|
|
3421
|
+
15 11.3553 0.00000
|
|
3422
|
+
|
|
3423
|
+
|
|
3424
|
+
--------------------------------------------------------------------------------------------------------
|
|
3425
|
+
|
|
3426
|
+
|
|
3427
|
+
soft charge-density along one line, spin component 1
|
|
3428
|
+
0 1 2 3 4 5 6 7 8 9
|
|
3429
|
+
total charge-density along one line
|
|
3430
|
+
|
|
3431
|
+
soft charge-density along one line, spin component 2
|
|
3432
|
+
0 1 2 3 4 5 6 7 8 9
|
|
3433
|
+
total charge-density along one line
|
|
3434
|
+
|
|
3435
|
+
pseudopotential strength for first ion, spin component: 1
|
|
3436
|
+
-79.870 21.313 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3437
|
+
21.313 -24.568 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3438
|
+
0.000 0.000 -54.214 0.000 0.000 10.211 0.000 0.000
|
|
3439
|
+
0.000 0.000 0.000 -54.206 0.000 0.000 10.206 0.000
|
|
3440
|
+
0.000 0.000 0.000 0.000 -54.214 0.000 0.000 10.211
|
|
3441
|
+
0.000 0.000 10.211 0.000 0.000 6.920 0.000 0.000
|
|
3442
|
+
0.000 0.000 0.000 10.206 0.000 0.000 6.922 0.000
|
|
3443
|
+
0.000 0.000 0.000 0.000 10.211 0.000 0.000 6.920
|
|
3444
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3445
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3446
|
+
0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3447
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3448
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3449
|
+
pseudopotential strength for first ion, spin component: 2
|
|
3450
|
+
-79.870 21.313 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3451
|
+
21.313 -24.568 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3452
|
+
0.000 0.000 -54.214 0.000 0.000 10.211 0.000 0.000
|
|
3453
|
+
0.000 0.000 0.000 -54.206 0.000 0.000 10.206 0.000
|
|
3454
|
+
0.000 0.000 0.000 0.000 -54.214 0.000 0.000 10.211
|
|
3455
|
+
0.000 0.000 10.211 0.000 0.000 6.920 0.000 0.000
|
|
3456
|
+
0.000 0.000 0.000 10.206 0.000 0.000 6.922 0.000
|
|
3457
|
+
0.000 0.000 0.000 0.000 10.211 0.000 0.000 6.920
|
|
3458
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3459
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3460
|
+
0.000 0.001 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3461
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3462
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3463
|
+
total augmentation occupancy for first ion, spin component: 1
|
|
3464
|
+
2.000 -0.005 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000
|
|
3465
|
+
-0.005 1.134 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000
|
|
3466
|
+
0.000 0.000 2.001 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3467
|
+
0.000 0.000 0.000 2.001 0.000 0.000 -0.003 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3468
|
+
0.000 0.000 0.000 0.000 2.001 0.000 0.000 -0.002 0.000 0.000 0.000 0.000 0.000
|
|
3469
|
+
0.000 0.000 -0.002 0.000 0.000 0.028 0.000 0.000 0.000 0.000 0.000 0.000 -0.001
|
|
3470
|
+
0.000 0.000 0.000 -0.003 0.000 0.000 0.034 0.000 0.000 0.000 0.000 0.000 0.000
|
|
3471
|
+
0.000 0.000 0.000 0.000 -0.002 0.000 0.000 0.028 -0.001 0.000 0.000 0.000 0.000
|
|
3472
|
+
0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.001 0.002 0.000 0.000 0.000 0.000
|
|
3473
|
+
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
|
|
3474
|
+
-0.001 0.003 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000
|
|
3475
|
+
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
|
|
3476
|
+
0.000 0.000 0.000 0.000 0.000 -0.001 0.000 0.000 0.000 0.000 0.000 0.000 0.002
|
|
3477
|
+
total augmentation occupancy for first ion, spin component: 2
|
|
3478
|
+
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
|
|
3479
|
+
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
|
|
3480
|
+
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
|
|
3481
|
+
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
|
|
3482
|
+
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
|
|
3483
|
+
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
|
|
3484
|
+
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
|
|
3485
|
+
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
|
|
3486
|
+
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
|
|
3487
|
+
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
|
|
3488
|
+
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
|
|
3489
|
+
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
|
|
3490
|
+
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
|
|
3491
|
+
|
|
3492
|
+
|
|
3493
|
+
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
|
3494
|
+
|
|
3495
|
+
|
|
3496
|
+
CHARGE: cpu time 0.58: real time 0.54
|
|
3497
|
+
FORLOC: cpu time 0.01: real time 0.01
|
|
3498
|
+
FORNL : cpu time 9.20: real time 2.34
|
|
3499
|
+
STRESS: cpu time 27.33: real time 6.97
|
|
3500
|
+
FORHAR: cpu time 0.04: real time 0.04
|
|
3501
|
+
MIXING: cpu time 0.01: real time 0.01
|
|
3502
|
+
|
|
3503
|
+
FORCE on cell =-STRESS in cart. coord. units (eV):
|
|
3504
|
+
Direction XX YY ZZ XY YZ ZX
|
|
3505
|
+
--------------------------------------------------------------------------------------
|
|
3506
|
+
Alpha Z 64.45238 64.45238 64.45238
|
|
3507
|
+
Ewald -492.38774 -492.38773 -488.22287 0.00000 0.00000 0.00000
|
|
3508
|
+
Hartree 401.00638 401.00638 406.83541 0.00000 0.00000 0.00000
|
|
3509
|
+
E(xc) -138.30192 -138.30195 -138.28509 -0.00003 0.00000 0.00000
|
|
3510
|
+
Local 29.59078 29.59075 18.29147 -0.00001 0.00000 0.00000
|
|
3511
|
+
n-local -342.35235 -342.85556 -342.47887 3.12367 -0.41373 -0.41835
|
|
3512
|
+
augment 40.31471 40.31472 40.49035 0.00001 0.00001 0.00000
|
|
3513
|
+
Kinetic 438.50258 437.38698 438.94867 6.24256 -1.37848 -1.17604
|
|
3514
|
+
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3515
|
+
-------------------------------------------------------------------------------------
|
|
3516
|
+
Total 0.01540 0.01540 0.03144 0.00000 0.00000 0.00000
|
|
3517
|
+
in kB 0.54803 0.54803 1.11899 0.00000 0.00000 0.00000
|
|
3518
|
+
external pressure = 0.74 kB Pullay stress = 0.00 kB
|
|
3519
|
+
|
|
3520
|
+
|
|
3521
|
+
VOLUME and BASIS-vectors are now :
|
|
3522
|
+
-----------------------------------------------------------------------------
|
|
3523
|
+
energy-cutoff : 800.00
|
|
3524
|
+
volume of cell : 45.01
|
|
3525
|
+
direct lattice vectors reciprocal lattice vectors
|
|
3526
|
+
3.174606543 0.000000000 0.000000000 0.314999666 0.181865142 0.000000000
|
|
3527
|
+
-1.587303271 2.749289913 0.000000000 0.000000000 0.363730284 0.000000000
|
|
3528
|
+
0.000000000 0.000000000 5.157524444 0.000000000 0.000000000 0.193891471
|
|
3529
|
+
|
|
3530
|
+
length of vectors
|
|
3531
|
+
3.174606543 3.174606543 5.157524444 0.363730284 0.363730284 0.193891471
|
|
3532
|
+
|
|
3533
|
+
|
|
3534
|
+
FORCES acting on ions
|
|
3535
|
+
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
|
3536
|
+
-----------------------------------------------------------------------------------------------
|
|
3537
|
+
0.493E-05 -.151E-03 0.109E-10 -.173E-05 -.210E-05 -.181E-13 0.104E-16 -.260E-17 0.000E+00 0.876E-08 0.295E-07 0.194E-12
|
|
3538
|
+
0.253E-03 0.151E-03 -.194E-10 0.173E-05 0.210E-05 0.181E-13 -.139E-16 0.260E-17 0.000E+00 -.675E-07 -.295E-07 0.234E-13
|
|
3539
|
+
-----------------------------------------------------------------------------------------------
|
|
3540
|
+
0.258E-03 -.114E-10 -.845E-11 0.265E-14 -.298E-14 -.245E-16 -.347E-17 0.123E-24 0.000E+00 -.588E-07 0.438E-11 0.218E-12
|
|
3541
|
+
|
|
3542
|
+
|
|
3543
|
+
POSITION TOTAL-FORCE (eV/Angst)
|
|
3544
|
+
-----------------------------------------------------------------------------------
|
|
3545
|
+
0.00000 1.83286 1.28938 0.000000 0.000000 0.000000
|
|
3546
|
+
1.58730 0.91643 3.86814 0.000000 0.000000 0.000000
|
|
3547
|
+
-----------------------------------------------------------------------------------
|
|
3548
|
+
total drift: 0.000258 0.000000 0.000000
|
|
3549
|
+
|
|
3550
|
+
|
|
3551
|
+
--------------------------------------------------------------------------------------------------------
|
|
3552
|
+
|
|
3553
|
+
|
|
3554
|
+
|
|
3555
|
+
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
|
3556
|
+
---------------------------------------------------
|
|
3557
|
+
free energy TOTEN = -3.159767 eV
|
|
3558
|
+
|
|
3559
|
+
energy without entropy= -3.155307 energy(sigma->0) = -3.157537
|
|
3560
|
+
|
|
3561
|
+
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Energy = 0.1477295E-03-0.148E-03
|
|
3562
|
+
d Force = 0.0000000E+00[ 0.000E+00, 0.000E+00] d Ewald = 0.3329078E+01-0.333E+01
|
|
3563
|
+
|
|
3564
|
+
|
|
3565
|
+
--------------------------------------------------------------------------------------------------------
|
|
3566
|
+
|
|
3567
|
+
|
|
3568
|
+
POTLOK: cpu time 0.42: real time 0.42
|
|
3569
|
+
|
|
3570
|
+
|
|
3571
|
+
--------------------------------------------------------------------------------------------------------
|
|
3572
|
+
|
|
3573
|
+
|
|
3574
|
+
|
|
3575
|
+
|
|
3576
|
+
--------------------------------------------------------------------------------------------------------
|
|
3577
|
+
|
|
3578
|
+
|
|
3579
|
+
|
|
3580
|
+
reached required accuracy - stopping structural energy minimisation
|
|
3581
|
+
writing wavefunctions
|
|
3582
|
+
LOOP+: cpu time 266.48: real time 73.55
|
|
3583
|
+
4ORBIT: cpu time 0.00: real time 0.00
|
|
3584
|
+
|
|
3585
|
+
total amount of memory used by VASP on root node 66397. kBytes
|
|
3586
|
+
========================================================================
|
|
3587
|
+
|
|
3588
|
+
base : 30000. kBytes
|
|
3589
|
+
nonlr-proj: 805. kBytes
|
|
3590
|
+
fftplans : 6024. kBytes
|
|
3591
|
+
grid : 15355. kBytes
|
|
3592
|
+
one-center: 32. kBytes
|
|
3593
|
+
wavefun : 14181. kBytes
|
|
3594
|
+
|
|
3595
|
+
|
|
3596
|
+
|
|
3597
|
+
General timing and accounting informations for this job:
|
|
3598
|
+
========================================================
|
|
3599
|
+
|
|
3600
|
+
Total CPU time used (sec): 1047.617
|
|
3601
|
+
User time (sec): 1016.132
|
|
3602
|
+
System time (sec): 31.486
|
|
3603
|
+
Elapsed time (sec): 286.934
|
|
3604
|
+
|
|
3605
|
+
Maximum memory used (kb): 104792.
|
|
3606
|
+
Average memory used (kb): 0.
|
|
3607
|
+
|
|
3608
|
+
Minor page faults: 46572
|
|
3609
|
+
Major page faults: 6
|
|
3610
|
+
Voluntary context switches: 6005
|