vasputils 0.0.0
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- data/.document +5 -0
- data/Gemfile +18 -0
- data/LICENSE.txt +20 -0
- data/README.rdoc +19 -0
- data/Rakefile +54 -0
- data/VERSION +1 -0
- data/bin/addVolumeToten.rb +19 -0
- data/bin/latticeconstants +14 -0
- data/bin/lsvaspdir +60 -0
- data/bin/lsvaspseries +95 -0
- data/bin/repeatvasp +47 -0
- data/bin/symposcar +154 -0
- data/lib/vasputils/calcinspector.rb +24 -0
- data/lib/vasputils/calcrepeater.rb +27 -0
- data/lib/vasputils/calcseries.rb +98 -0
- data/lib/vasputils/incar.rb +55 -0
- data/lib/vasputils/kpoints.rb +41 -0
- data/lib/vasputils/outcar.rb +59 -0
- data/lib/vasputils/poscar.rb +168 -0
- data/lib/vasputils/potcar.rb +18 -0
- data/lib/vasputils/vaspdir.rb +278 -0
- data/lib/vasputils.rb +0 -0
- data/test/calcseries/dup_finished/try00/CONTCAR +17 -0
- data/test/calcseries/dup_finished/try00/INCAR +28 -0
- data/test/calcseries/dup_finished/try00/KPOINTS +6 -0
- data/test/calcseries/dup_finished/try00/OUTCAR +28 -0
- data/test/calcseries/dup_finished/try00/POSCAR +12 -0
- data/test/calcseries/dup_finished/try00/POTCAR +2 -0
- data/test/calcseries/dup_finished/try00/lock +0 -0
- data/test/calcseries/dup_finished/try01/CONTCAR +17 -0
- data/test/calcseries/dup_finished/try01/INCAR +28 -0
- data/test/calcseries/dup_finished/try01/KPOINTS +6 -0
- data/test/calcseries/dup_finished/try01/OUTCAR +28 -0
- data/test/calcseries/dup_finished/try01/POSCAR +12 -0
- data/test/calcseries/dup_finished/try01/POTCAR +2 -0
- data/test/calcseries/dup_finished/try01/lock +0 -0
- data/test/calcseries/normal_finished/try00/CONTCAR +17 -0
- data/test/calcseries/normal_finished/try00/INCAR +28 -0
- data/test/calcseries/normal_finished/try00/KPOINTS +6 -0
- data/test/calcseries/normal_finished/try00/OUTCAR +40 -0
- data/test/calcseries/normal_finished/try00/POSCAR +12 -0
- data/test/calcseries/normal_finished/try00/POTCAR +2 -0
- data/test/calcseries/normal_finished/try00/lock +0 -0
- data/test/calcseries/normal_finished/try01/CONTCAR +17 -0
- data/test/calcseries/normal_finished/try01/INCAR +28 -0
- data/test/calcseries/normal_finished/try01/KPOINTS +6 -0
- data/test/calcseries/normal_finished/try01/OUTCAR +33 -0
- data/test/calcseries/normal_finished/try01/POSCAR +12 -0
- data/test/calcseries/normal_finished/try01/POTCAR +2 -0
- data/test/calcseries/normal_finished/try01/lock +0 -0
- data/test/calcseries/not_finished/try00/CONTCAR +17 -0
- data/test/calcseries/not_finished/try00/INCAR +28 -0
- data/test/calcseries/not_finished/try00/KPOINTS +6 -0
- data/test/calcseries/not_finished/try00/OUTCAR +38 -0
- data/test/calcseries/not_finished/try00/POSCAR +12 -0
- data/test/calcseries/not_finished/try00/POTCAR +2 -0
- data/test/calcseries/not_finished/try00/lock +0 -0
- data/test/helper.rb +17 -0
- data/test/incar/INCAR.00 +35 -0
- data/test/incar/INCAR.01 +28 -0
- data/test/kpoints/g123-456 +6 -0
- data/test/kpoints/m123-456 +6 -0
- data/test/outcar/01-03-INT.OUTCAR +619 -0
- data/test/outcar/01-13-FIN.OUTCAR +1436 -0
- data/test/outcar/02-05-FIN.OUTCAR +2025 -0
- data/test/outcar/03-05-FIN.OUTCAR +2602 -0
- data/test/outcar/10-01-FIN.OUTCAR +437 -0
- data/test/poscar/NOT_POSCAR +0 -0
- data/test/poscar/POSCAR.00 +10 -0
- data/test/poscar/POSCAR.01 +12 -0
- data/test/poscarparser/POSCAR.00 +10 -0
- data/test/poscarparser/POSCAR.01 +12 -0
- data/test/potcar/POTCAR +5279 -0
- data/test/potcar/POTCAR.allElement +165 -0
- data/test/potcar/POTCAR.dummy +3 -0
- data/test/repeatVasp/Iter2-Nsw2.00/INCAR +35 -0
- data/test/repeatVasp/Iter2-Nsw2.00/KPOINTS +6 -0
- data/test/repeatVasp/Iter2-Nsw2.00/POSCAR +12 -0
- data/test/repeatVasp/Iter2-Nsw2.00/POTCAR +3151 -0
- data/test/repeatVasp/test.sh +3 -0
- data/test/test_calcinspector.rb +53 -0
- data/test/test_calcrepeater.rb +69 -0
- data/test/test_calcseries.rb +77 -0
- data/test/test_incar.rb +126 -0
- data/test/test_kpoints.rb +110 -0
- data/test/test_outcar.rb +162 -0
- data/test/test_poscar.rb +209 -0
- data/test/test_potcar.rb +65 -0
- data/test/test_vaspdir.rb +253 -0
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/INCAR +27 -0
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POSCAR +12 -0
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/INCAR +28 -0
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POSCAR +12 -0
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/CONTCAR +17 -0
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/INCAR +28 -0
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/KPOINTS +6 -0
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/OUTCAR +1436 -0
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POSCAR +12 -0
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POTCAR +3151 -0
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/CONTCAR +17 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/INCAR +28 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/KPOINTS +6 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/OUTCAR +1436 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POSCAR +12 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POTCAR +3151 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/CONTCAR +17 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/INCAR +28 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/KPOINTS +6 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/OUTCAR +2602 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POSCAR +12 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POTCAR +3151 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/lock +0 -0
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/CONTCAR +17 -0
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/INCAR +28 -0
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/KPOINTS +6 -0
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/OUTCAR +1436 -0
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POSCAR +12 -0
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POTCAR +3151 -0
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/CONTCAR +17 -0
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/INCAR +28 -0
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/KPOINTS +6 -0
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/OUTCAR +1436 -0
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POSCAR +12 -0
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POTCAR +3151 -0
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/CONTCAR +17 -0
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/INCAR +28 -0
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/KPOINTS +6 -0
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/OUTCAR +2025 -0
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POSCAR +12 -0
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POTCAR +3151 -0
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/lock +0 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/CONTCAR +0 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/INCAR +28 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/KPOINTS +6 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/OUTCAR +619 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POSCAR +12 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POTCAR +3151 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/lock +0 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/CONTCAR +17 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/INCAR +28 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/KPOINTS +6 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/OUTCAR +2602 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POSCAR +12 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POTCAR +3151 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/lock +0 -0
- data/test/vaspdir/PI/INCAR +28 -0
- data/test/vaspdir/PI/KPOINTS +5 -0
- data/test/vaspdir/PI/PI12345 +0 -0
- data/test/vaspdir/PI/POSCAR +57 -0
- data/test/vaspdir/PI/POTCAR +698 -0
- data/test/vaspdir/lack-INCAR/KPOINTS +5 -0
- data/test/vaspdir/lack-INCAR/POSCAR +57 -0
- data/test/vaspdir/lack-INCAR/POTCAR +698 -0
- data/test/vaspdir/lack-KPOINTS/INCAR +28 -0
- data/test/vaspdir/lack-KPOINTS/POSCAR +57 -0
- data/test/vaspdir/lack-KPOINTS/POTCAR +698 -0
- data/test/vaspdir/lack-POSCAR/INCAR +28 -0
- data/test/vaspdir/lack-POSCAR/KPOINTS +5 -0
- data/test/vaspdir/lack-POSCAR/POTCAR +698 -0
- data/test/vaspdir/lack-POTCAR/INCAR +28 -0
- data/test/vaspdir/lack-POTCAR/KPOINTS +5 -0
- data/test/vaspdir/lack-POTCAR/POSCAR +57 -0
- data/test/vaspdir/lock/INCAR +28 -0
- data/test/vaspdir/lock/KPOINTS +5 -0
- data/test/vaspdir/lock/POSCAR +57 -0
- data/test/vaspdir/lock/POTCAR +698 -0
- data/test/vaspdir/lock/lock +0 -0
- data/test/vaspdir/lock-PI/INCAR +28 -0
- data/test/vaspdir/lock-PI/KPOINTS +5 -0
- data/test/vaspdir/lock-PI/PI12345 +0 -0
- data/test/vaspdir/lock-PI/POSCAR +57 -0
- data/test/vaspdir/lock-PI/POTCAR +698 -0
- data/test/vaspdir/lock-PI/lock +0 -0
- data/test/vaspdir/next-try00/CONTCAR +17 -0
- data/test/vaspdir/next-try00/INCAR +28 -0
- data/test/vaspdir/next-try00/KPOINTS +6 -0
- data/test/vaspdir/next-try00/OUTCAR +2025 -0
- data/test/vaspdir/next-try00/POSCAR +12 -0
- data/test/vaspdir/next-try00/POTCAR +3151 -0
- data/test/vaspdir/next-try00/lock +0 -0
- data/test/vaspdir/not-yet-ISIF2/INCAR +28 -0
- data/test/vaspdir/not-yet-ISIF2/KPOINTS +5 -0
- data/test/vaspdir/not-yet-ISIF2/PI17489 +2 -0
- data/test/vaspdir/not-yet-ISIF2/PI17736 +2 -0
- data/test/vaspdir/not-yet-ISIF2/PI1858 +2 -0
- data/test/vaspdir/not-yet-ISIF2/PI1866 +2 -0
- data/test/vaspdir/not-yet-ISIF2/PI2059 +2 -0
- data/test/vaspdir/not-yet-ISIF2/POSCAR +57 -0
- data/test/vaspdir/not-yet-ISIF2/POTCAR +698 -0
- data/test/vaspdir/not-yet-ISIF3/INCAR +28 -0
- data/test/vaspdir/not-yet-ISIF3/KPOINTS +5 -0
- data/test/vaspdir/not-yet-ISIF3/POSCAR +57 -0
- data/test/vaspdir/not-yet-ISIF3/POTCAR +698 -0
- data/vasputils.gemspec +272 -0
- metadata +409 -0
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vasp.4.6.31 08Feb07 complex
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executed on LinuxIFC date 2010.11.30 18:24:43
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serial version
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--------------------------------------------------------------------------------------------------------
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INCAR:
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POTCAR: PAW_GGA Li_sv 23Jan2001
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POTCAR: PAW_GGA N 31May2000
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POTCAR: PAW_GGA Li_sv 23Jan2001
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VRHFIN =Li: 1s2s2p
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LEXCH = 91
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EATOM = 203.0979 eV, 14.9273 Ry
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TITEL = PAW_GGA Li_sv 23Jan2001
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = .000 partial core radius
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POMASS = 7.010; ZVAL = 3.000 mass and valenz
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RCORE = 2.050 outmost cutoff radius
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RWIGS = 2.050; RWIGS = 1.085 wigner-seitz radius (au A)
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ENMAX = 271.798; ENMIN = 203.849 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 428.394
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RMAX = 2.797 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 2.094 radius for radial grids
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RDEPT = 1.550 core radius for aug-charge
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QCUT = -4.470; QGAM = 8.939 optimization parameters
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Description
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l E TYP RCUT TYP RCUT
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0 .000 23 1.550
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0 .000 23 2.050
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0 .000 23 1.550
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0 .000 23 2.050
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1 -.200 23 2.050
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1 1.500 23 2.050
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2 .000 7 1.550
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local pseudopotential read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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POTCAR: PAW_GGA N 31May2000
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VRHFIN =N: s2p3
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LEXCH = 91
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EATOM = 265.0126 eV, 19.4779 Ry
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TITEL = PAW_GGA N 31May2000
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LULTRA = F use ultrasoft PP ?
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IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
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RPACOR = .000 partial core radius
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POMASS = 14.001; ZVAL = 5.000 mass and valenz
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RCORE = 1.500 outmost cutoff radius
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RWIGS = 1.400; RWIGS = .741 wigner-seitz radius (au A)
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ENMAX = 400.000; ENMIN = 300.000 eV
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ICORE = 2 local potential
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LCOR = T correct aug charges
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LPAW = T paw PP
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EAUG = 555.011
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DEXC = .000
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RMAX = 2.247 core radius for proj-oper
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RAUG = 1.300 factor for augmentation sphere
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RDEP = 1.514 core radius for depl-charge
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QCUT = -5.562; QGAM = 11.124 optimization parameters
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Description
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l E TYP RCUT TYP RCUT
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0 .000 23 1.200
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0 .000 23 1.200
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1 .000 23 1.500
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1 .700 23 1.500
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2 .000 7 1.500
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local pseudopotential read in
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atomic valenz-charges read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 0 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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non local Contribution for L= 1 read in
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real space projection operators read in
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PAW grid and wavefunctions read in
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number of l-projection operators is LMAX = 4
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number of lm-projection operators is LMMAX = 8
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-----------------------------------------------------------------------------
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| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
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| You have a (more or less) 'small supercell' and for smaller cells |
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| it is recommended to use the reciprocal-space projection scheme! |
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| The real space optimization is not efficient for small cells and it |
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| is also less accurate ... |
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| Therefore set LREAL=.FALSE. in the INCAR file |
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-----------------------------------------------------------------------------
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Optimization of the real space projectors (new method)
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maximal supplied QI-value = 18.33
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optimisation between [QCUT,QGAM] = [ 10.08, 25.48] = [ 28.46,181.79] Ry
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Optimized for a Real-space Cutoff 1.10 Angstroem
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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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0 8 10.082 5.438 0.90E-05 0.22E-05 0.15E-07
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+
0 8 10.082 24.328 0.12E-03 0.84E-05 0.77E-07
|
126
|
+
1 8 10.082 4.148 0.16E-03 0.60E-03 0.48E-06
|
127
|
+
1 8 10.082 13.052 0.17E-03 0.72E-03 0.57E-06
|
128
|
+
Optimization of the real space projectors (new method)
|
129
|
+
|
130
|
+
maximal supplied QI-value = 25.13
|
131
|
+
optimisation between [QCUT,QGAM] = [ 10.05, 25.38] = [ 28.30,180.45] Ry
|
132
|
+
Optimized for a Real-space Cutoff 1.21 Angstroem
|
133
|
+
|
134
|
+
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
|
135
|
+
0 9 10.053 4.485 0.21E-04 0.48E-05 0.37E-07
|
136
|
+
0 9 10.053 37.800 0.32E-04 0.22E-04 0.21E-06
|
137
|
+
1 9 10.053 2.485 0.86E-06 0.37E-05 0.57E-07
|
138
|
+
1 9 10.053 4.253 0.33E-03 0.18E-03 0.13E-05
|
139
|
+
PAW_GGA Li_sv 23Jan2001 :
|
140
|
+
energy of atom 1 EATOM= -203.0979
|
141
|
+
kinetic energy error for atom= 0.0051 (will be added to EATOM!!)
|
142
|
+
PAW_GGA N 31May2000 :
|
143
|
+
energy of atom 2 EATOM= -265.0126
|
144
|
+
kinetic energy error for atom= 0.0734 (will be added to EATOM!!)
|
145
|
+
|
146
|
+
EXHCAR: internal setup
|
147
|
+
exchange correlation table for LEXCH = 7
|
148
|
+
RHO(1)= 0.500 N(1) = 2000
|
149
|
+
RHO(2)= 100.500 N(2) = 4000
|
150
|
+
|
151
|
+
POSCAR: Untitled (VASP)
|
152
|
+
positions in direct lattice
|
153
|
+
No initial velocities read in
|
154
|
+
|
155
|
+
|
156
|
+
|
157
|
+
--------------------------------------------------------------------------------------------------------
|
158
|
+
|
159
|
+
|
160
|
+
ion position nearest neighbor table
|
161
|
+
1 0.000 0.000 0.500- 4 1.94 4 1.94
|
162
|
+
2 0.333 0.667 0.000- 3 2.11 4 2.11 4 2.11 4 2.11 3 2.11 3 2.11
|
163
|
+
3 0.667 0.333 0.000- 2 2.11 4 2.11 4 2.11 4 2.11 2 2.11 2 2.11
|
164
|
+
4 0.000 0.000 0.000- 1 1.94 1 1.94 2 2.11 3 2.11 3 2.11 2 2.11 3 2.11 2 2.11
|
165
|
+
|
166
|
+
|
167
|
+
LATTYP: Found a hexagonal cell.
|
168
|
+
ALAT = 3.6510000000
|
169
|
+
C/A-ratio = 1.0649137223
|
170
|
+
|
171
|
+
Lattice vectors:
|
172
|
+
|
173
|
+
A1 = ( 3.6510000000, 0.0000000000, 0.0000000000)
|
174
|
+
A2 = ( -1.8255000000, 3.1618587492, 0.0000000000)
|
175
|
+
A3 = ( 0.0000000000, 0.0000000000, 3.8880000000)
|
176
|
+
Subroutine PRICEL returns:
|
177
|
+
Original cell was already a primitive cell.
|
178
|
+
|
179
|
+
|
180
|
+
Analysis of symmetry for initial positions (statically):
|
181
|
+
|
182
|
+
Routine SETGRP: Setting up the symmetry group for a
|
183
|
+
hexagonal supercell.
|
184
|
+
|
185
|
+
|
186
|
+
Subroutine GETGRP returns: Found 24 space group operations
|
187
|
+
(whereof 24 operations were pure point group operations)
|
188
|
+
out of a pool of 24 trial point group operations.
|
189
|
+
|
190
|
+
|
191
|
+
The static configuration has the point symmetry D_6h.
|
192
|
+
|
193
|
+
Analysis of symmetry for dynamics (positions and initial velocities):
|
194
|
+
|
195
|
+
Subroutine DYNSYM returns: Found 24 space group operations
|
196
|
+
(whereof 24 operations were pure point group operations)
|
197
|
+
out of a pool of 24 trial space group operations
|
198
|
+
(whereof 24 operations were pure point group operations)
|
199
|
+
and found also 1 'primitive' translations
|
200
|
+
|
201
|
+
|
202
|
+
The dynamic configuration has the point symmetry D_6h.
|
203
|
+
|
204
|
+
Analysis of constrained symmetry for selective dynamics:
|
205
|
+
|
206
|
+
Subroutine DYNSYM returns: Found 24 space group operations
|
207
|
+
(whereof 24 operations were pure point group operations)
|
208
|
+
out of a pool of 24 trial space group operations
|
209
|
+
(whereof 24 operations were pure point group operations)
|
210
|
+
and found also 1 'primitive' translations
|
211
|
+
|
212
|
+
|
213
|
+
The constrained configuration has the point symmetry D_6h.
|
214
|
+
|
215
|
+
|
216
|
+
KPOINTS: Automatic mesh
|
217
|
+
|
218
|
+
Automatic generation of k-mesh.
|
219
|
+
|
220
|
+
Subroutine IBZKPT returns following result:
|
221
|
+
===========================================
|
222
|
+
|
223
|
+
Found 15 irreducible k-points:
|
224
|
+
|
225
|
+
Following reciprocal coordinates:
|
226
|
+
Coordinates Weight
|
227
|
+
0.000000 0.000000 0.000000 1.000000
|
228
|
+
0.200000 0.000000 0.000000 6.000000
|
229
|
+
0.400000 0.000000 0.000000 6.000000
|
230
|
+
0.200000 0.200000 0.000000 6.000000
|
231
|
+
0.400000 0.200000 0.000000 6.000000
|
232
|
+
0.000000 0.000000 0.200000 2.000000
|
233
|
+
0.200000 0.000000 0.200000 12.000000
|
234
|
+
0.400000 0.000000 0.200000 12.000000
|
235
|
+
0.200000 0.200000 0.200000 12.000000
|
236
|
+
0.400000 0.200000 0.200000 12.000000
|
237
|
+
0.000000 0.000000 0.400000 2.000000
|
238
|
+
0.200000 0.000000 0.400000 12.000000
|
239
|
+
0.400000 0.000000 0.400000 12.000000
|
240
|
+
0.200000 0.200000 0.400000 12.000000
|
241
|
+
0.400000 0.200000 0.400000 12.000000
|
242
|
+
|
243
|
+
Following cartesian coordinates:
|
244
|
+
Coordinates Weight
|
245
|
+
0.000000 0.000000 0.000000 1.000000
|
246
|
+
0.054780 0.031627 0.000000 6.000000
|
247
|
+
0.109559 0.063254 0.000000 6.000000
|
248
|
+
0.054780 0.094881 0.000000 6.000000
|
249
|
+
0.109559 0.126508 0.000000 6.000000
|
250
|
+
0.000000 0.000000 0.051440 2.000000
|
251
|
+
0.054780 0.031627 0.051440 12.000000
|
252
|
+
0.109559 0.063254 0.051440 12.000000
|
253
|
+
0.054780 0.094881 0.051440 12.000000
|
254
|
+
0.109559 0.126508 0.051440 12.000000
|
255
|
+
0.000000 0.000000 0.102881 2.000000
|
256
|
+
0.054780 0.031627 0.102881 12.000000
|
257
|
+
0.109559 0.063254 0.102881 12.000000
|
258
|
+
0.054780 0.094881 0.102881 12.000000
|
259
|
+
0.109559 0.126508 0.102881 12.000000
|
260
|
+
|
261
|
+
|
262
|
+
|
263
|
+
--------------------------------------------------------------------------------------------------------
|
264
|
+
|
265
|
+
|
266
|
+
|
267
|
+
|
268
|
+
Dimension of arrays:
|
269
|
+
k-Points NKPTS = 15 number of bands NBANDS= 11
|
270
|
+
number of dos NEDOS = 301 number of ions NIONS = 4
|
271
|
+
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
|
272
|
+
total plane-waves NPLWV = 54432
|
273
|
+
max r-space proj IRMAX = 8979 max aug-charges IRDMAX= 4278
|
274
|
+
dimension x,y,z NGX = 36 NGY = 36 NGZ = 42
|
275
|
+
dimension x,y,z NGXF= 40 NGYF= 40 NGZF= 42
|
276
|
+
support grid NGXF= 40 NGYF= 40 NGZF= 42
|
277
|
+
ions per type = 3 1
|
278
|
+
NGX,Y,Z is equivalent to a cutoff of 16.39, 16.39, 17.96 a.u.
|
279
|
+
NGXF,Y,Z is equivalent to a cutoff of 18.21, 18.21, 17.96 a.u.
|
280
|
+
|
281
|
+
|
282
|
+
I would recommend the setting:
|
283
|
+
dimension x,y,z NGX = 24 NGY = 24 NGZ = 25
|
284
|
+
SYSTEM = Untitled (VASP)
|
285
|
+
POSCAR = Untitled (VASP)
|
286
|
+
|
287
|
+
Startparameter for this run:
|
288
|
+
NWRITE = 2 write-flag & timer
|
289
|
+
PREC = high medium, high low
|
290
|
+
ISTART = 0 job : 0-new 1-cont 2-samecut
|
291
|
+
ICHARG = 1 charge: 1-file 2-atom 10-const
|
292
|
+
ISPIN = 1 spin polarized calculation?
|
293
|
+
LNONCOLLINEAR = F non collinear calculations
|
294
|
+
LSORBIT = F spin-orbit coupling
|
295
|
+
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
|
296
|
+
LASPH = F aspherical Exc in radial PAW
|
297
|
+
METAGGA= F non-selfconsistent MetaGGA calc.
|
298
|
+
|
299
|
+
Electronic Relaxation 1
|
300
|
+
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 5.95 5.95 6.34*2*pi/ulx,y,z
|
301
|
+
ENINI = 400.0 initial cutoff
|
302
|
+
ENAUG = 555.0 eV augmentation charge cutoff
|
303
|
+
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
|
304
|
+
EDIFF = 0.1E-04 stopping-criterion for ELM
|
305
|
+
LREAL = T real-space projection
|
306
|
+
LCOMPAT= F compatible to vasp.4.4
|
307
|
+
LREAL_COMPAT= F compatible to vasp.4.5.1-3
|
308
|
+
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
|
309
|
+
LMAXPAW = -100 max onsite density
|
310
|
+
LMAXMIX = 2 max onsite mixed and CHGCAR
|
311
|
+
VOSKOWN= 1 Vosko Wilk Nusair interpolation
|
312
|
+
ROPT = -0.00040 -0.00040
|
313
|
+
Ionic relaxation
|
314
|
+
EDIFFG = -.2E-01 stopping-criterion for IOM
|
315
|
+
NSW = 100 number of steps for IOM
|
316
|
+
NBLOCK = 1; KBLOCK = 100 inner block; outer block
|
317
|
+
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
|
318
|
+
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
|
319
|
+
ISIF = 2 stress and relaxation
|
320
|
+
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
|
321
|
+
ISYM = 2 0-nonsym 1-usesym 2-fastsym
|
322
|
+
LCORR = T Harris-Foulkes like correction to forces
|
323
|
+
|
324
|
+
POTIM = 0.50 time-step for ionic-motion
|
325
|
+
TEIN = 0.0 initial temperature
|
326
|
+
TEBEG = 0.0; TEEND = 0.0 temperature during run
|
327
|
+
SMASS = -3.00 Nose mass-parameter (am)
|
328
|
+
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps =****** mass= -0.305E-27a.u.
|
329
|
+
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
|
330
|
+
PSTRESS= 0.0 pullay stress
|
331
|
+
|
332
|
+
Mass of Ions in am
|
333
|
+
POMASS = 7.01 14.00
|
334
|
+
Ionic Valenz
|
335
|
+
ZVAL = 3.00 5.00
|
336
|
+
Atomic Wigner-Seitz radii
|
337
|
+
RWIGS = -1.00 -1.00
|
338
|
+
NELECT = 14.0000 total number of electrons
|
339
|
+
NUPDOWN= -1.0000 fix difference up-down
|
340
|
+
|
341
|
+
DOS related values:
|
342
|
+
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
|
343
|
+
ISMEAR = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus
|
344
|
+
|
345
|
+
Electronic relaxation 2 (details)
|
346
|
+
IALGO = 38 algorithm
|
347
|
+
LDIAG = T sub-space diagonalisation
|
348
|
+
IMIX = 4 mixing-type and parameters
|
349
|
+
AMIX = 0.40; BMIX = 1.00
|
350
|
+
AMIX_MAG = 1.60; BMIX_MAG = 1.00
|
351
|
+
AMIN = 0.10
|
352
|
+
WC = 100.; INIMIX= 1; MIXPRE= 1
|
353
|
+
|
354
|
+
Intra band minimization:
|
355
|
+
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
|
356
|
+
EBREAK = 0.23E-06 absolut break condition
|
357
|
+
DEPER = 0.30 relativ break condition
|
358
|
+
|
359
|
+
TIME = 0.10 timestep for ELM
|
360
|
+
|
361
|
+
volume/ion in A,a.u. = 11.22 75.72
|
362
|
+
Fermi-wavevector in a.u.,eV,Ry = 1.110258 16.771538 1.232673
|
363
|
+
|
364
|
+
Second variation
|
365
|
+
LSECVAR= F do a second variation
|
366
|
+
|
367
|
+
Write flags
|
368
|
+
LWAVE = T write WAVECAR
|
369
|
+
LCHARG = T write CHGCAR
|
370
|
+
LVTOT = F write LOCPOT, local potential
|
371
|
+
LELF = F write electronic localiz. function (ELF)
|
372
|
+
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT)
|
373
|
+
|
374
|
+
|
375
|
+
Dipole corrections
|
376
|
+
IDIPOL = 0 1-x, 2-y, 3-z
|
377
|
+
LDIPOL = F correct potential
|
378
|
+
|
379
|
+
|
380
|
+
|
381
|
+
--------------------------------------------------------------------------------------------------------
|
382
|
+
|
383
|
+
|
384
|
+
conjugate gradient relaxation of ions
|
385
|
+
using selective dynamics as specified on POSCAR
|
386
|
+
charge density will be updated during run
|
387
|
+
non-spin polarized calculation
|
388
|
+
Variant of blocked Davidson
|
389
|
+
Davidson routine will perform the subspace rotation
|
390
|
+
performe sub-space diagonalisation
|
391
|
+
after iterative eigenvector-optimisation
|
392
|
+
modified Broyden-mixing scheme, WC = 100.0
|
393
|
+
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
|
394
|
+
Hartree-type preconditioning will be used
|
395
|
+
using additional bands 4
|
396
|
+
real space projection scheme for non local part
|
397
|
+
calculate Harris-corrections to forces (improved forces if not selfconsistent
|
398
|
+
)
|
399
|
+
use gradient corrections
|
400
|
+
use of overlap-Matrix (Vanderbilt PP)
|
401
|
+
Gauss-broadening in eV SIGMA = 0.10
|
402
|
+
|
403
|
+
|
404
|
+
--------------------------------------------------------------------------------------------------------
|
405
|
+
|
406
|
+
|
407
|
+
energy-cutoff : 400.00
|
408
|
+
volume of cell : 44.88
|
409
|
+
direct lattice vectors reciprocal lattice vectors
|
410
|
+
3.651000000 0.000000000 0.000000000 0.273897562 0.158134831 0.000000000
|
411
|
+
-1.825500000 3.161858749 0.000000000 0.000000000 0.316269663 0.000000000
|
412
|
+
0.000000000 0.000000000 3.888000000 0.000000000 0.000000000 0.257201646
|
413
|
+
|
414
|
+
length of vectors
|
415
|
+
3.651000000 3.651000000 3.888000000 0.316269663 0.316269663 0.257201646
|
416
|
+
|
417
|
+
|
418
|
+
|
419
|
+
k-points in units of 2pi/SCALE and weight: Automatic mesh
|
420
|
+
0.00000000 0.00000000 0.00000000 0.008
|
421
|
+
0.05477951 0.03162697 0.00000000 0.048
|
422
|
+
0.10955902 0.06325393 0.00000000 0.048
|
423
|
+
0.05477951 0.09488090 0.00000000 0.048
|
424
|
+
0.10955902 0.12650787 0.00000000 0.048
|
425
|
+
0.00000000 0.00000000 0.05144033 0.016
|
426
|
+
0.05477951 0.03162697 0.05144033 0.096
|
427
|
+
0.10955902 0.06325393 0.05144033 0.096
|
428
|
+
0.05477951 0.09488090 0.05144033 0.096
|
429
|
+
0.10955902 0.12650787 0.05144033 0.096
|
430
|
+
0.00000000 0.00000000 0.10288066 0.016
|
431
|
+
0.05477951 0.03162697 0.10288066 0.096
|
432
|
+
0.10955902 0.06325393 0.10288066 0.096
|
433
|
+
0.05477951 0.09488090 0.10288066 0.096
|
434
|
+
0.10955902 0.12650787 0.10288066 0.096
|
435
|
+
|
436
|
+
k-points in reciprocal lattice and weights: Automatic mesh
|
437
|
+
0.00000000 0.00000000 0.00000000 0.008
|
438
|
+
0.20000000 0.00000000 0.00000000 0.048
|
439
|
+
0.40000000 0.00000000 0.00000000 0.048
|
440
|
+
0.20000000 0.20000000 0.00000000 0.048
|
441
|
+
0.40000000 0.20000000 0.00000000 0.048
|
442
|
+
0.00000000 0.00000000 0.20000000 0.016
|
443
|
+
0.20000000 0.00000000 0.20000000 0.096
|
444
|
+
0.40000000 0.00000000 0.20000000 0.096
|
445
|
+
0.20000000 0.20000000 0.20000000 0.096
|
446
|
+
0.40000000 0.20000000 0.20000000 0.096
|
447
|
+
0.00000000 0.00000000 0.40000000 0.016
|
448
|
+
0.20000000 0.00000000 0.40000000 0.096
|
449
|
+
0.40000000 0.00000000 0.40000000 0.096
|
450
|
+
0.20000000 0.20000000 0.40000000 0.096
|
451
|
+
0.40000000 0.20000000 0.40000000 0.096
|
452
|
+
|
453
|
+
position of ions in fractional coordinates (direct lattice)
|
454
|
+
0.00000000 0.00000000 0.50000000
|
455
|
+
0.33333333 0.66666667 0.00000000
|
456
|
+
0.66666667 0.33333333 0.00000000
|
457
|
+
0.00000000 0.00000000 0.00000000
|
458
|
+
|
459
|
+
position of ions in cartesian coordinates (Angst):
|
460
|
+
0.00000000 0.00000000 1.94400000
|
461
|
+
0.00000000 2.10790583 0.00000000
|
462
|
+
1.82550000 1.05395292 0.00000000
|
463
|
+
0.00000000 0.00000000 0.00000000
|
464
|
+
|
465
|
+
|
466
|
+
|
467
|
+
--------------------------------------------------------------------------------------------------------
|
468
|
+
|
469
|
+
|
470
|
+
k-point 1 : 0.00000.00000.0000 plane waves: 799
|
471
|
+
k-point 2 : 0.20000.00000.0000 plane waves: 808
|
472
|
+
k-point 3 : 0.40000.00000.0000 plane waves: 820
|
473
|
+
k-point 4 : 0.20000.20000.0000 plane waves: 816
|
474
|
+
k-point 5 : 0.40000.20000.0000 plane waves: 832
|
475
|
+
k-point 6 : 0.00000.00000.2000 plane waves: 811
|
476
|
+
k-point 7 : 0.20000.00000.2000 plane waves: 813
|
477
|
+
k-point 8 : 0.40000.00000.2000 plane waves: 811
|
478
|
+
k-point 9 : 0.20000.20000.2000 plane waves: 818
|
479
|
+
k-point 10 : 0.40000.20000.2000 plane waves: 825
|
480
|
+
k-point 11 : 0.00000.00000.4000 plane waves: 798
|
481
|
+
k-point 12 : 0.20000.00000.4000 plane waves: 806
|
482
|
+
k-point 13 : 0.40000.00000.4000 plane waves: 814
|
483
|
+
k-point 14 : 0.20000.20000.4000 plane waves: 816
|
484
|
+
k-point 15 : 0.40000.20000.4000 plane waves: 821
|
485
|
+
|
486
|
+
maximum number of plane-waves: 832
|
487
|
+
maximal index in each direction:
|
488
|
+
IXMAX= 5 IYMAX= 5 IZMAX= 6
|
489
|
+
IXMIN= -6 IYMIN= -6 IZMIN= -6
|
490
|
+
|
491
|
+
NGX is ok and might be reduce to 24
|
492
|
+
NGY is ok and might be reduce to 24
|
493
|
+
NGZ is ok and might be reduce to 26
|
494
|
+
For storing wavefunctions 2.15 MBYTES are necessary
|
495
|
+
For predicting wavefunctions 0.92 MBYTES are necessary
|
496
|
+
Broyden mixing: mesh for mixing (old mesh)
|
497
|
+
NGX = 11 NGY = 11 NGZ = 13
|
498
|
+
(NGX = 40 NGY = 40 NGZ = 42)
|
499
|
+
gives a total of 1573 points
|
500
|
+
initial charge density was supplied:
|
501
|
+
charge density of overlapping atoms calculated
|
502
|
+
number of electron 14.0000000 magnetization
|
503
|
+
keeping initial charge density in first step
|
504
|
+
|
505
|
+
|
506
|
+
--------------------------------------------------------------------------------------------------------
|
507
|
+
|
508
|
+
|
509
|
+
Maximum index for non-local projection operator 8635
|
510
|
+
Maximum index for augmentation-charges 3967 (set IRDMAX)
|
511
|
+
|
512
|
+
|
513
|
+
--------------------------------------------------------------------------------------------------------
|
514
|
+
|
515
|
+
|
516
|
+
First call to EWALD: gamma= 0.499
|
517
|
+
Maximum number of real-space cells 3x 3x 3
|
518
|
+
Maximum number of reciprocal cells 3x 3x 3
|
519
|
+
|
520
|
+
FEWALD: VPU time 0.00: CPU time 0.00
|
521
|
+
|
522
|
+
|
523
|
+
----------------------------------------- Iteration 1( 1) ---------------------------------------
|
524
|
+
|
525
|
+
|
526
|
+
POTLOK: VPU time 0.10: CPU time 0.10
|
527
|
+
SETDIJ: VPU time 0.01: CPU time 0.01
|
528
|
+
EDDAV : VPU time 5.37: CPU time 5.37
|
529
|
+
DOS : VPU time 0.00: CPU time 0.00
|
530
|
+
------------------------------------------
|
531
|
+
LOOP: VPU time 5.48: CPU time 5.48
|
532
|
+
|
533
|
+
eigenvalue-minimisations : 330
|
534
|
+
total energy-change (2. order) : 0.6417161E+02 (-0.7385601E+03)
|
535
|
+
number of electron 14.0000000 magnetization
|
536
|
+
augmentation part 14.0000000 magnetization
|
537
|
+
|
538
|
+
Free energy of the ion-electron system (eV)
|
539
|
+
---------------------------------------------------
|
540
|
+
alpha Z PSCENC = 35.67025997
|
541
|
+
Ewald energy TEWEN = -415.66973263
|
542
|
+
-1/2 Hartree DENC = -169.03877593
|
543
|
+
-V(xc)+E(xc) XCENC = 53.03593714
|
544
|
+
PAW double counting = 283.13993436 -356.00879020
|
545
|
+
entropy T*S EENTRO = -0.00492590
|
546
|
+
eigenvalues EBANDS = -241.16988776
|
547
|
+
atomic energy EATOM = 874.21759459
|
548
|
+
---------------------------------------------------
|
549
|
+
free energy TOTEN = 64.17161363 eV
|
550
|
+
|
551
|
+
energy without entropy = 64.17653954 energy(sigma->0) = 64.17407658
|
552
|
+
|
553
|
+
|
554
|
+
--------------------------------------------------------------------------------------------------------
|
555
|
+
|
556
|
+
|
557
|
+
|
558
|
+
|
559
|
+
----------------------------------------- Iteration 1( 2) ---------------------------------------
|
560
|
+
|
561
|
+
|
562
|
+
EDDAV : VPU time 5.73: CPU time 5.73
|
563
|
+
DOS : VPU time 0.00: CPU time 0.00
|
564
|
+
------------------------------------------
|
565
|
+
LOOP: VPU time 5.73: CPU time 5.73
|
566
|
+
|
567
|
+
eigenvalue-minimisations : 361
|
568
|
+
total energy-change (2. order) :-0.7595454E+02 (-0.6917376E+02)
|
569
|
+
number of electron 14.0000000 magnetization
|
570
|
+
augmentation part 14.0000000 magnetization
|
571
|
+
|
572
|
+
Free energy of the ion-electron system (eV)
|
573
|
+
---------------------------------------------------
|
574
|
+
alpha Z PSCENC = 35.67025997
|
575
|
+
Ewald energy TEWEN = -415.66973263
|
576
|
+
-1/2 Hartree DENC = -169.03877593
|
577
|
+
-V(xc)+E(xc) XCENC = 53.03593714
|
578
|
+
PAW double counting = 283.13993436 -356.00879020
|
579
|
+
entropy T*S EENTRO = 0.00000000
|
580
|
+
eigenvalues EBANDS = -317.12935498
|
581
|
+
atomic energy EATOM = 874.21759459
|
582
|
+
---------------------------------------------------
|
583
|
+
free energy TOTEN = -11.78292768 eV
|
584
|
+
|
585
|
+
energy without entropy = -11.78292768 energy(sigma->0) = -11.78292768
|
586
|
+
|
587
|
+
|
588
|
+
--------------------------------------------------------------------------------------------------------
|
589
|
+
|
590
|
+
|
591
|
+
|
592
|
+
|
593
|
+
----------------------------------------- Iteration 1( 3) ---------------------------------------
|
594
|
+
|
595
|
+
|
596
|
+
EDDAV : VPU time 6.21: CPU time 6.21
|
597
|
+
DOS : VPU time 0.00: CPU time 0.00
|
598
|
+
------------------------------------------
|
599
|
+
LOOP: VPU time 6.21: CPU time 6.21
|
600
|
+
|
601
|
+
eigenvalue-minimisations : 402
|
602
|
+
total energy-change (2. order) :-0.7783831E+01 (-0.7725892E+01)
|
603
|
+
number of electron 14.0000000 magnetization
|
604
|
+
augmentation part 14.0000000 magnetization
|
605
|
+
|
606
|
+
Free energy of the ion-electron system (eV)
|
607
|
+
---------------------------------------------------
|
608
|
+
alpha Z PSCENC = 35.67025997
|
609
|
+
Ewald energy TEWEN = -415.66973263
|
610
|
+
-1/2 Hartree DENC = -169.03877593
|
611
|
+
-V(xc)+E(xc) XCENC = 53.03593714
|
612
|
+
PAW double counting = 283.13993436 -356.00879020
|
613
|
+
entropy T*S EENTRO = 0.00000000
|
614
|
+
eigenvalues EBANDS = -324.91318637
|
615
|
+
atomic energy EATOM = 874.21759459
|
616
|
+
---------------------------------------------------
|
617
|
+
free energy TOTEN = -19.56675908 eV
|
618
|
+
|
619
|
+
energy without entropy = -19.56675908 energy(sigma->0) = -19.56675908
|
620
|
+
|
621
|
+
|
622
|
+
--------------------------------------------------------------------------------------------------------
|
623
|
+
|
624
|
+
|
625
|
+
|
626
|
+
|
627
|
+
----------------------------------------- Iteration 1( 4) ---------------------------------------
|
628
|
+
|
629
|
+
|
630
|
+
EDDAV : VPU time 5.83: CPU time 5.83
|
631
|
+
DOS : VPU time 0.00: CPU time 0.00
|
632
|
+
------------------------------------------
|
633
|
+
LOOP: VPU time 5.83: CPU time 5.83
|
634
|
+
|
635
|
+
eigenvalue-minimisations : 369
|
636
|
+
total energy-change (2. order) :-0.1761451E+00 (-0.1759363E+00)
|
637
|
+
number of electron 14.0000000 magnetization
|
638
|
+
augmentation part 14.0000000 magnetization
|
639
|
+
|
640
|
+
Free energy of the ion-electron system (eV)
|
641
|
+
---------------------------------------------------
|
642
|
+
alpha Z PSCENC = 35.67025997
|
643
|
+
Ewald energy TEWEN = -415.66973263
|
644
|
+
-1/2 Hartree DENC = -169.03877593
|
645
|
+
-V(xc)+E(xc) XCENC = 53.03593714
|
646
|
+
PAW double counting = 283.13993436 -356.00879020
|
647
|
+
entropy T*S EENTRO = 0.00000000
|
648
|
+
eigenvalues EBANDS = -325.08933144
|
649
|
+
atomic energy EATOM = 874.21759459
|
650
|
+
---------------------------------------------------
|
651
|
+
free energy TOTEN = -19.74290414 eV
|
652
|
+
|
653
|
+
energy without entropy = -19.74290414 energy(sigma->0) = -19.74290414
|
654
|
+
|
655
|
+
|
656
|
+
--------------------------------------------------------------------------------------------------------
|
657
|
+
|
658
|
+
|
659
|
+
|
660
|
+
|
661
|
+
----------------------------------------- Iteration 1( 5) ---------------------------------------
|
662
|
+
|
663
|
+
|
664
|
+
EDDAV : VPU time 5.93: CPU time 5.93
|
665
|
+
DOS : VPU time 0.00: CPU time 0.00
|
666
|
+
CHARGE: VPU time 0.33: CPU time 0.33
|
667
|
+
MIXING: VPU time 0.00: CPU time 0.00
|
668
|
+
------------------------------------------
|
669
|
+
LOOP: VPU time 6.26: CPU time 6.26
|
670
|
+
|
671
|
+
eigenvalue-minimisations : 378
|
672
|
+
total energy-change (2. order) :-0.2190157E-02 (-0.2189949E-02)
|
673
|
+
number of electron 14.0000043 magnetization
|
674
|
+
augmentation part 4.1498513 magnetization
|
675
|
+
|
676
|
+
Broyden mixing:
|
677
|
+
rms(total) = 0.98866E+00 rms(broyden)= 0.98789E+00
|
678
|
+
rms(prec ) = 0.31917E+01
|
679
|
+
weight for this iteration 100.00
|
680
|
+
|
681
|
+
Free energy of the ion-electron system (eV)
|
682
|
+
---------------------------------------------------
|
683
|
+
alpha Z PSCENC = 35.67025997
|
684
|
+
Ewald energy TEWEN = -415.66973263
|
685
|
+
-1/2 Hartree DENC = -169.03877593
|
686
|
+
-V(xc)+E(xc) XCENC = 53.03593714
|
687
|
+
PAW double counting = 283.13993436 -356.00879020
|
688
|
+
entropy T*S EENTRO = 0.00000000
|
689
|
+
eigenvalues EBANDS = -325.09152159
|
690
|
+
atomic energy EATOM = 874.21759459
|
691
|
+
---------------------------------------------------
|
692
|
+
free energy TOTEN = -19.74509430 eV
|
693
|
+
|
694
|
+
energy without entropy = -19.74509430 energy(sigma->0) = -19.74509430
|
695
|
+
|
696
|
+
|
697
|
+
--------------------------------------------------------------------------------------------------------
|
698
|
+
|
699
|
+
|
700
|
+
|
701
|
+
|
702
|
+
----------------------------------------- Iteration 1( 6) ---------------------------------------
|
703
|
+
|
704
|
+
|
705
|
+
POTLOK: VPU time 0.10: CPU time 0.10
|
706
|
+
SETDIJ: VPU time 0.01: CPU time 0.01
|
707
|
+
EDDAV : VPU time 5.64: CPU time 5.64
|
708
|
+
DOS : VPU time 0.00: CPU time 0.00
|
709
|
+
CHARGE: VPU time 0.33: CPU time 0.33
|
710
|
+
MIXING: VPU time 0.00: CPU time 0.00
|
711
|
+
------------------------------------------
|
712
|
+
LOOP: VPU time 6.09: CPU time 6.09
|
713
|
+
|
714
|
+
eigenvalue-minimisations : 354
|
715
|
+
total energy-change (2. order) : 0.3892520E+01 (-0.2804809E+01)
|
716
|
+
number of electron 14.0000040 magnetization
|
717
|
+
augmentation part 3.9626336 magnetization
|
718
|
+
|
719
|
+
Broyden mixing:
|
720
|
+
rms(total) = 0.47838E+00 rms(broyden)= 0.47719E+00
|
721
|
+
rms(prec ) = 0.10246E+01
|
722
|
+
weight for this iteration 100.00
|
723
|
+
|
724
|
+
eigenvalues of (default mixing * dielectric matrix)
|
725
|
+
average eigenvalue GAMMA= 0.6872
|
726
|
+
0.6872
|
727
|
+
|
728
|
+
Free energy of the ion-electron system (eV)
|
729
|
+
---------------------------------------------------
|
730
|
+
alpha Z PSCENC = 35.67025997
|
731
|
+
Ewald energy TEWEN = -415.66973263
|
732
|
+
-1/2 Hartree DENC = -193.83262180
|
733
|
+
-V(xc)+E(xc) XCENC = 54.65394052
|
734
|
+
PAW double counting = 331.70398145 -404.79128423
|
735
|
+
entropy T*S EENTRO = 0.00000000
|
736
|
+
eigenvalues EBANDS = -297.80471244
|
737
|
+
atomic energy EATOM = 874.21759459
|
738
|
+
---------------------------------------------------
|
739
|
+
free energy TOTEN = -15.85257458 eV
|
740
|
+
|
741
|
+
energy without entropy = -15.85257458 energy(sigma->0) = -15.85257458
|
742
|
+
|
743
|
+
|
744
|
+
--------------------------------------------------------------------------------------------------------
|
745
|
+
|
746
|
+
|
747
|
+
|
748
|
+
|
749
|
+
----------------------------------------- Iteration 1( 7) ---------------------------------------
|
750
|
+
|
751
|
+
|
752
|
+
POTLOK: VPU time 0.10: CPU time 0.10
|
753
|
+
SETDIJ: VPU time 0.01: CPU time 0.01
|
754
|
+
EDDAV : VPU time 5.48: CPU time 5.48
|
755
|
+
DOS : VPU time 0.00: CPU time 0.00
|
756
|
+
CHARGE: VPU time 0.32: CPU time 0.33
|
757
|
+
MIXING: VPU time 0.00: CPU time 0.00
|
758
|
+
------------------------------------------
|
759
|
+
LOOP: VPU time 5.92: CPU time 5.93
|
760
|
+
|
761
|
+
eigenvalue-minimisations : 339
|
762
|
+
total energy-change (2. order) : 0.1741105E+00 (-0.1173720E+00)
|
763
|
+
number of electron 14.0000041 magnetization
|
764
|
+
augmentation part 3.9846062 magnetization
|
765
|
+
|
766
|
+
Broyden mixing:
|
767
|
+
rms(total) = 0.20150E+00 rms(broyden)= 0.20150E+00
|
768
|
+
rms(prec ) = 0.50119E+00
|
769
|
+
weight for this iteration 100.00
|
770
|
+
|
771
|
+
eigenvalues of (default mixing * dielectric matrix)
|
772
|
+
average eigenvalue GAMMA= 1.8415
|
773
|
+
0.8204 2.8626
|
774
|
+
|
775
|
+
Free energy of the ion-electron system (eV)
|
776
|
+
---------------------------------------------------
|
777
|
+
alpha Z PSCENC = 35.67025997
|
778
|
+
Ewald energy TEWEN = -415.66973263
|
779
|
+
-1/2 Hartree DENC = -189.91075728
|
780
|
+
-V(xc)+E(xc) XCENC = 54.28748646
|
781
|
+
PAW double counting = 329.91354695 -403.14964944
|
782
|
+
entropy T*S EENTRO = 0.00000000
|
783
|
+
eigenvalues EBANDS = -301.03721264
|
784
|
+
atomic energy EATOM = 874.21759459
|
785
|
+
---------------------------------------------------
|
786
|
+
free energy TOTEN = -15.67846403 eV
|
787
|
+
|
788
|
+
energy without entropy = -15.67846403 energy(sigma->0) = -15.67846403
|
789
|
+
|
790
|
+
|
791
|
+
--------------------------------------------------------------------------------------------------------
|
792
|
+
|
793
|
+
|
794
|
+
|
795
|
+
|
796
|
+
----------------------------------------- Iteration 1( 8) ---------------------------------------
|
797
|
+
|
798
|
+
|
799
|
+
POTLOK: VPU time 0.10: CPU time 0.10
|
800
|
+
SETDIJ: VPU time 0.01: CPU time 0.01
|
801
|
+
EDDAV : VPU time 5.93: CPU time 5.93
|
802
|
+
DOS : VPU time 0.00: CPU time 0.00
|
803
|
+
CHARGE: VPU time 0.33: CPU time 0.33
|
804
|
+
MIXING: VPU time 0.00: CPU time 0.00
|
805
|
+
------------------------------------------
|
806
|
+
LOOP: VPU time 6.38: CPU time 6.38
|
807
|
+
|
808
|
+
eigenvalue-minimisations : 378
|
809
|
+
total energy-change (2. order) : 0.1926915E-01 (-0.5667907E-01)
|
810
|
+
number of electron 14.0000041 magnetization
|
811
|
+
augmentation part 3.9777476 magnetization
|
812
|
+
|
813
|
+
Broyden mixing:
|
814
|
+
rms(total) = 0.10530E+00 rms(broyden)= 0.10522E+00
|
815
|
+
rms(prec ) = 0.20258E+00
|
816
|
+
weight for this iteration 100.00
|
817
|
+
|
818
|
+
eigenvalues of (default mixing * dielectric matrix)
|
819
|
+
average eigenvalue GAMMA= 1.3830
|
820
|
+
0.8443 1.1810 2.1236
|
821
|
+
|
822
|
+
Free energy of the ion-electron system (eV)
|
823
|
+
---------------------------------------------------
|
824
|
+
alpha Z PSCENC = 35.67025997
|
825
|
+
Ewald energy TEWEN = -415.66973263
|
826
|
+
-1/2 Hartree DENC = -192.91580880
|
827
|
+
-V(xc)+E(xc) XCENC = 54.25371519
|
828
|
+
PAW double counting = 347.48441572 -420.86867251
|
829
|
+
entropy T*S EENTRO = 0.00000000
|
830
|
+
eigenvalues EBANDS = -297.83096641
|
831
|
+
atomic energy EATOM = 874.21759459
|
832
|
+
---------------------------------------------------
|
833
|
+
free energy TOTEN = -15.65919488 eV
|
834
|
+
|
835
|
+
energy without entropy = -15.65919488 energy(sigma->0) = -15.65919488
|
836
|
+
|
837
|
+
|
838
|
+
--------------------------------------------------------------------------------------------------------
|
839
|
+
|
840
|
+
|
841
|
+
|
842
|
+
|
843
|
+
----------------------------------------- Iteration 1( 9) ---------------------------------------
|
844
|
+
|
845
|
+
|
846
|
+
POTLOK: VPU time 0.10: CPU time 0.10
|
847
|
+
SETDIJ: VPU time 0.01: CPU time 0.01
|
848
|
+
EDDAV : VPU time 5.64: CPU time 5.64
|
849
|
+
DOS : VPU time 0.00: CPU time 0.00
|
850
|
+
CHARGE: VPU time 0.33: CPU time 0.33
|
851
|
+
MIXING: VPU time 0.00: CPU time 0.00
|
852
|
+
------------------------------------------
|
853
|
+
LOOP: VPU time 6.10: CPU time 6.09
|
854
|
+
|
855
|
+
eigenvalue-minimisations : 354
|
856
|
+
total energy-change (2. order) : 0.1709503E-01 (-0.8172135E-02)
|
857
|
+
number of electron 14.0000041 magnetization
|
858
|
+
augmentation part 3.9735393 magnetization
|
859
|
+
|
860
|
+
Broyden mixing:
|
861
|
+
rms(total) = 0.26618E-01 rms(broyden)= 0.26572E-01
|
862
|
+
rms(prec ) = 0.65399E-01
|
863
|
+
weight for this iteration 100.00
|
864
|
+
|
865
|
+
eigenvalues of (default mixing * dielectric matrix)
|
866
|
+
average eigenvalue GAMMA= 1.7548
|
867
|
+
0.9090 0.9090 2.6007 2.6007
|
868
|
+
|
869
|
+
Free energy of the ion-electron system (eV)
|
870
|
+
---------------------------------------------------
|
871
|
+
alpha Z PSCENC = 35.67025997
|
872
|
+
Ewald energy TEWEN = -415.66973263
|
873
|
+
-1/2 Hartree DENC = -192.73205222
|
874
|
+
-V(xc)+E(xc) XCENC = 54.29239422
|
875
|
+
PAW double counting = 343.22736087 -416.46103878
|
876
|
+
entropy T*S EENTRO = 0.00000000
|
877
|
+
eigenvalues EBANDS = -298.18688586
|
878
|
+
atomic energy EATOM = 874.21759459
|
879
|
+
---------------------------------------------------
|
880
|
+
free energy TOTEN = -15.64209986 eV
|
881
|
+
|
882
|
+
energy without entropy = -15.64209986 energy(sigma->0) = -15.64209986
|
883
|
+
|
884
|
+
|
885
|
+
--------------------------------------------------------------------------------------------------------
|
886
|
+
|
887
|
+
|
888
|
+
|
889
|
+
|
890
|
+
----------------------------------------- Iteration 1( 10) ---------------------------------------
|
891
|
+
|
892
|
+
|
893
|
+
POTLOK: VPU time 0.10: CPU time 0.10
|
894
|
+
SETDIJ: VPU time 0.01: CPU time 0.01
|
895
|
+
EDDAV : VPU time 5.75: CPU time 5.75
|
896
|
+
DOS : VPU time 0.00: CPU time 0.00
|
897
|
+
CHARGE: VPU time 0.33: CPU time 0.33
|
898
|
+
MIXING: VPU time 0.00: CPU time 0.00
|
899
|
+
------------------------------------------
|
900
|
+
LOOP: VPU time 6.20: CPU time 6.20
|
901
|
+
|
902
|
+
eigenvalue-minimisations : 360
|
903
|
+
total energy-change (2. order) :-0.5871712E-03 (-0.9194820E-03)
|
904
|
+
number of electron 14.0000041 magnetization
|
905
|
+
augmentation part 3.9758445 magnetization
|
906
|
+
|
907
|
+
Broyden mixing:
|
908
|
+
rms(total) = 0.60937E-02 rms(broyden)= 0.60771E-02
|
909
|
+
rms(prec ) = 0.22889E-01
|
910
|
+
weight for this iteration 100.00
|
911
|
+
|
912
|
+
eigenvalues of (default mixing * dielectric matrix)
|
913
|
+
average eigenvalue GAMMA= 1.5572
|
914
|
+
2.7822 2.4437 0.9363 0.8468 0.7770
|
915
|
+
|
916
|
+
Free energy of the ion-electron system (eV)
|
917
|
+
---------------------------------------------------
|
918
|
+
alpha Z PSCENC = 35.67025997
|
919
|
+
Ewald energy TEWEN = -415.66973263
|
920
|
+
-1/2 Hartree DENC = -192.71365414
|
921
|
+
-V(xc)+E(xc) XCENC = 54.26431363
|
922
|
+
PAW double counting = 344.05483115 -417.18667835
|
923
|
+
entropy T*S EENTRO = 0.00000000
|
924
|
+
eigenvalues EBANDS = -298.27962125
|
925
|
+
atomic energy EATOM = 874.21759459
|
926
|
+
---------------------------------------------------
|
927
|
+
free energy TOTEN = -15.64268703 eV
|
928
|
+
|
929
|
+
energy without entropy = -15.64268703 energy(sigma->0) = -15.64268703
|
930
|
+
|
931
|
+
|
932
|
+
--------------------------------------------------------------------------------------------------------
|
933
|
+
|
934
|
+
|
935
|
+
|
936
|
+
|
937
|
+
----------------------------------------- Iteration 1( 11) ---------------------------------------
|
938
|
+
|
939
|
+
|
940
|
+
POTLOK: VPU time 0.10: CPU time 0.10
|
941
|
+
SETDIJ: VPU time 0.01: CPU time 0.01
|
942
|
+
EDDAV : VPU time 5.85: CPU time 5.85
|
943
|
+
DOS : VPU time 0.00: CPU time 0.00
|
944
|
+
CHARGE: VPU time 0.33: CPU time 0.33
|
945
|
+
MIXING: VPU time 0.00: CPU time 0.00
|
946
|
+
------------------------------------------
|
947
|
+
LOOP: VPU time 6.30: CPU time 6.30
|
948
|
+
|
949
|
+
eigenvalue-minimisations : 368
|
950
|
+
total energy-change (2. order) : 0.1682924E-03 (-0.5533940E-04)
|
951
|
+
number of electron 14.0000041 magnetization
|
952
|
+
augmentation part 3.9750828 magnetization
|
953
|
+
|
954
|
+
Broyden mixing:
|
955
|
+
rms(total) = 0.15799E-02 rms(broyden)= 0.15798E-02
|
956
|
+
rms(prec ) = 0.53439E-02
|
957
|
+
weight for this iteration 100.00
|
958
|
+
|
959
|
+
eigenvalues of (default mixing * dielectric matrix)
|
960
|
+
average eigenvalue GAMMA= 1.6534
|
961
|
+
2.6544 2.6544 1.8028 1.0658 0.8714 0.8714
|
962
|
+
|
963
|
+
Free energy of the ion-electron system (eV)
|
964
|
+
---------------------------------------------------
|
965
|
+
alpha Z PSCENC = 35.67025997
|
966
|
+
Ewald energy TEWEN = -415.66973263
|
967
|
+
-1/2 Hartree DENC = -192.89382408
|
968
|
+
-V(xc)+E(xc) XCENC = 54.27305921
|
969
|
+
PAW double counting = 344.48987595 -417.62421972
|
970
|
+
entropy T*S EENTRO = 0.00000000
|
971
|
+
eigenvalues EBANDS = -298.10553201
|
972
|
+
atomic energy EATOM = 874.21759459
|
973
|
+
---------------------------------------------------
|
974
|
+
free energy TOTEN = -15.64251873 eV
|
975
|
+
|
976
|
+
energy without entropy = -15.64251873 energy(sigma->0) = -15.64251873
|
977
|
+
|
978
|
+
|
979
|
+
--------------------------------------------------------------------------------------------------------
|
980
|
+
|
981
|
+
|
982
|
+
|
983
|
+
|
984
|
+
----------------------------------------- Iteration 1( 12) ---------------------------------------
|
985
|
+
|
986
|
+
|
987
|
+
POTLOK: VPU time 0.10: CPU time 0.10
|
988
|
+
SETDIJ: VPU time 0.01: CPU time 0.01
|
989
|
+
EDDAV : VPU time 5.76: CPU time 5.76
|
990
|
+
DOS : VPU time 0.00: CPU time 0.00
|
991
|
+
CHARGE: VPU time 0.33: CPU time 0.33
|
992
|
+
MIXING: VPU time 0.00: CPU time 0.00
|
993
|
+
------------------------------------------
|
994
|
+
LOOP: VPU time 6.21: CPU time 6.21
|
995
|
+
|
996
|
+
eigenvalue-minimisations : 360
|
997
|
+
total energy-change (2. order) :-0.1179810E-05 (-0.1081844E-04)
|
998
|
+
number of electron 14.0000041 magnetization
|
999
|
+
augmentation part 3.9746962 magnetization
|
1000
|
+
|
1001
|
+
Broyden mixing:
|
1002
|
+
rms(total) = 0.14135E-02 rms(broyden)= 0.14111E-02
|
1003
|
+
rms(prec ) = 0.31668E-02
|
1004
|
+
weight for this iteration 100.00
|
1005
|
+
|
1006
|
+
eigenvalues of (default mixing * dielectric matrix)
|
1007
|
+
average eigenvalue GAMMA= 1.6984
|
1008
|
+
3.1932 2.5892 2.3531 0.9025 0.9025 0.8768 1.0717
|
1009
|
+
|
1010
|
+
Free energy of the ion-electron system (eV)
|
1011
|
+
---------------------------------------------------
|
1012
|
+
alpha Z PSCENC = 35.67025997
|
1013
|
+
Ewald energy TEWEN = -415.66973263
|
1014
|
+
-1/2 Hartree DENC = -192.95548968
|
1015
|
+
-V(xc)+E(xc) XCENC = 54.27717940
|
1016
|
+
PAW double counting = 344.53786311 -417.68144132
|
1017
|
+
entropy T*S EENTRO = 0.00000000
|
1018
|
+
eigenvalues EBANDS = -298.03875336
|
1019
|
+
atomic energy EATOM = 874.21759459
|
1020
|
+
---------------------------------------------------
|
1021
|
+
free energy TOTEN = -15.64251991 eV
|
1022
|
+
|
1023
|
+
energy without entropy = -15.64251991 energy(sigma->0) = -15.64251991
|
1024
|
+
|
1025
|
+
|
1026
|
+
--------------------------------------------------------------------------------------------------------
|
1027
|
+
|
1028
|
+
|
1029
|
+
|
1030
|
+
|
1031
|
+
----------------------------------------- Iteration 1( 13) ---------------------------------------
|
1032
|
+
|
1033
|
+
|
1034
|
+
POTLOK: VPU time 0.10: CPU time 0.10
|
1035
|
+
SETDIJ: VPU time 0.01: CPU time 0.01
|
1036
|
+
EDDAV : VPU time 5.34: CPU time 5.35
|
1037
|
+
DOS : VPU time 0.00: CPU time 0.00
|
1038
|
+
------------------------------------------
|
1039
|
+
LOOP: VPU time 5.46: CPU time 5.47
|
1040
|
+
|
1041
|
+
eigenvalue-minimisations : 324
|
1042
|
+
total energy-change (2. order) : 0.2284290E-05 (-0.2823499E-05)
|
1043
|
+
number of electron 14.0000041 magnetization
|
1044
|
+
augmentation part 3.9746962 magnetization
|
1045
|
+
|
1046
|
+
Free energy of the ion-electron system (eV)
|
1047
|
+
---------------------------------------------------
|
1048
|
+
alpha Z PSCENC = 35.67025997
|
1049
|
+
Ewald energy TEWEN = -415.66973263
|
1050
|
+
-1/2 Hartree DENC = -192.95420239
|
1051
|
+
-V(xc)+E(xc) XCENC = 54.27665999
|
1052
|
+
PAW double counting = 344.52273529 -417.67036409
|
1053
|
+
entropy T*S EENTRO = 0.00000000
|
1054
|
+
eigenvalues EBANDS = -298.03546836
|
1055
|
+
atomic energy EATOM = 874.21759459
|
1056
|
+
---------------------------------------------------
|
1057
|
+
free energy TOTEN = -15.64251763 eV
|
1058
|
+
|
1059
|
+
energy without entropy = -15.64251763 energy(sigma->0) = -15.64251763
|
1060
|
+
|
1061
|
+
|
1062
|
+
--------------------------------------------------------------------------------------------------------
|
1063
|
+
|
1064
|
+
|
1065
|
+
|
1066
|
+
|
1067
|
+
average (electrostatic) potential at core
|
1068
|
+
the test charge radii are 0.8577 0.7536
|
1069
|
+
(the norm of the test charge is 1.0000)
|
1070
|
+
1 -14.9300 2 -15.2404 3 -15.2404 4 -66.0750
|
1071
|
+
|
1072
|
+
|
1073
|
+
|
1074
|
+
E-fermi : 0.4142 XC(G=0): -8.6555 alpha+bet :-10.7236
|
1075
|
+
add alpha+bet to get absolut eigen values
|
1076
|
+
|
1077
|
+
k-point 1 : 0.0000 0.0000 0.0000
|
1078
|
+
band No. band energies occupation
|
1079
|
+
1 -44.7752 2.00000
|
1080
|
+
2 -44.4469 2.00000
|
1081
|
+
3 -44.3067 2.00000
|
1082
|
+
4 -11.5753 2.00000
|
1083
|
+
5 -1.6786 2.00000
|
1084
|
+
6 -0.3228 2.00000
|
1085
|
+
7 -0.3228 2.00000
|
1086
|
+
8 0.8988 0.00000
|
1087
|
+
9 7.1430 0.00000
|
1088
|
+
10 7.1431 0.00000
|
1089
|
+
11 8.0058 0.00000
|
1090
|
+
|
1091
|
+
k-point 2 : 0.2000 0.0000 0.0000
|
1092
|
+
band No. band energies occupation
|
1093
|
+
1 -44.7471 2.00000
|
1094
|
+
2 -44.4740 2.00000
|
1095
|
+
3 -44.3068 2.00000
|
1096
|
+
4 -11.5397 2.00000
|
1097
|
+
5 -1.4310 2.00000
|
1098
|
+
6 -1.3725 2.00000
|
1099
|
+
7 -0.7313 2.00000
|
1100
|
+
8 1.9282 0.00000
|
1101
|
+
9 6.9965 0.00000
|
1102
|
+
10 7.5981 0.00000
|
1103
|
+
11 8.1157 0.00000
|
1104
|
+
|
1105
|
+
k-point 3 : 0.4000 0.0000 0.0000
|
1106
|
+
band No. band energies occupation
|
1107
|
+
1 -44.6818 2.00000
|
1108
|
+
2 -44.5375 2.00000
|
1109
|
+
3 -44.3069 2.00000
|
1110
|
+
4 -11.4822 2.00000
|
1111
|
+
5 -2.3113 2.00000
|
1112
|
+
6 -1.2660 2.00000
|
1113
|
+
7 -0.9677 2.00000
|
1114
|
+
8 3.4682 0.00000
|
1115
|
+
9 5.3869 0.00000
|
1116
|
+
10 6.9141 0.00000
|
1117
|
+
11 9.0877 0.00000
|
1118
|
+
|
1119
|
+
k-point 4 : 0.2000 0.2000 0.0000
|
1120
|
+
band No. band energies occupation
|
1121
|
+
1 -44.6981 2.00000
|
1122
|
+
2 -44.5215 2.00000
|
1123
|
+
3 -44.3069 2.00000
|
1124
|
+
4 -11.4939 2.00000
|
1125
|
+
5 -2.0438 2.00000
|
1126
|
+
6 -1.3389 2.00000
|
1127
|
+
7 -1.0668 2.00000
|
1128
|
+
8 3.0941 0.00000
|
1129
|
+
9 6.4002 0.00000
|
1130
|
+
10 7.2288 0.00000
|
1131
|
+
11 8.0434 0.00000
|
1132
|
+
|
1133
|
+
k-point 5 : 0.4000 0.2000 0.0000
|
1134
|
+
band No. band energies occupation
|
1135
|
+
1 -44.6428 2.00000
|
1136
|
+
2 -44.5759 2.00000
|
1137
|
+
3 -44.3072 2.00000
|
1138
|
+
4 -11.4664 2.00000
|
1139
|
+
5 -2.3105 2.00000
|
1140
|
+
6 -1.7269 2.00000
|
1141
|
+
7 -0.8170 2.00000
|
1142
|
+
8 4.6899 0.00000
|
1143
|
+
9 4.8928 0.00000
|
1144
|
+
10 7.2346 0.00000
|
1145
|
+
11 7.7341 0.00000
|
1146
|
+
|
1147
|
+
k-point 6 : 0.0000 0.0000 0.2000
|
1148
|
+
band No. band energies occupation
|
1149
|
+
1 -44.7744 2.00000
|
1150
|
+
2 -44.4469 2.00000
|
1151
|
+
3 -44.3072 2.00000
|
1152
|
+
4 -11.5963 2.00000
|
1153
|
+
5 -2.2107 2.00000
|
1154
|
+
6 -0.2539 2.00000
|
1155
|
+
7 -0.2539 2.00000
|
1156
|
+
8 1.8944 0.00000
|
1157
|
+
9 7.3728 0.00000
|
1158
|
+
10 7.3729 0.00000
|
1159
|
+
11 7.5361 0.00000
|
1160
|
+
|
1161
|
+
k-point 7 : 0.2000 0.0000 0.2000
|
1162
|
+
band No. band energies occupation
|
1163
|
+
1 -44.7464 2.00000
|
1164
|
+
2 -44.4739 2.00000
|
1165
|
+
3 -44.3071 2.00000
|
1166
|
+
4 -11.5664 2.00000
|
1167
|
+
5 -1.9580 2.00000
|
1168
|
+
6 -0.9769 2.00000
|
1169
|
+
7 -0.6488 2.00000
|
1170
|
+
8 2.3995 0.00000
|
1171
|
+
9 6.7081 0.00000
|
1172
|
+
10 7.8277 0.00000
|
1173
|
+
11 8.2813 0.00000
|
1174
|
+
|
1175
|
+
k-point 8 : 0.4000 0.0000 0.2000
|
1176
|
+
band No. band energies occupation
|
1177
|
+
1 -44.6815 2.00000
|
1178
|
+
2 -44.5373 2.00000
|
1179
|
+
3 -44.3068 2.00000
|
1180
|
+
4 -11.5188 2.00000
|
1181
|
+
5 -2.1116 2.00000
|
1182
|
+
6 -1.1695 2.00000
|
1183
|
+
7 -0.9850 2.00000
|
1184
|
+
8 2.8589 0.00000
|
1185
|
+
9 4.9999 0.00000
|
1186
|
+
10 8.3212 0.00000
|
1187
|
+
11 8.6835 0.00000
|
1188
|
+
|
1189
|
+
k-point 9 : 0.2000 0.2000 0.2000
|
1190
|
+
band No. band energies occupation
|
1191
|
+
1 -44.6977 2.00000
|
1192
|
+
2 -44.5214 2.00000
|
1193
|
+
3 -44.3070 2.00000
|
1194
|
+
4 -11.5285 2.00000
|
1195
|
+
5 -1.9338 2.00000
|
1196
|
+
6 -1.2167 2.00000
|
1197
|
+
7 -1.0775 2.00000
|
1198
|
+
8 2.8314 0.00000
|
1199
|
+
9 5.9270 0.00000
|
1200
|
+
10 6.8823 0.00000
|
1201
|
+
11 9.2092 0.00000
|
1202
|
+
|
1203
|
+
k-point 10 : 0.4000 0.2000 0.2000
|
1204
|
+
band No. band energies occupation
|
1205
|
+
1 -44.6426 2.00000
|
1206
|
+
2 -44.5757 2.00000
|
1207
|
+
3 -44.3069 2.00000
|
1208
|
+
4 -11.5061 2.00000
|
1209
|
+
5 -2.0944 2.00000
|
1210
|
+
6 -1.5820 2.00000
|
1211
|
+
7 -0.7495 2.00000
|
1212
|
+
8 3.2419 0.00000
|
1213
|
+
9 4.5245 0.00000
|
1214
|
+
10 7.4654 0.00000
|
1215
|
+
11 8.7948 0.00000
|
1216
|
+
|
1217
|
+
k-point 11 : 0.0000 0.0000 0.4000
|
1218
|
+
band No. band energies occupation
|
1219
|
+
1 -44.7730 2.00000
|
1220
|
+
2 -44.4467 2.00000
|
1221
|
+
3 -44.3080 2.00000
|
1222
|
+
4 -11.6298 2.00000
|
1223
|
+
5 -2.7529 2.00000
|
1224
|
+
6 -0.1338 2.00000
|
1225
|
+
7 -0.1338 2.00000
|
1226
|
+
8 3.4785 0.00000
|
1227
|
+
9 6.6200 0.00000
|
1228
|
+
10 7.8362 0.00000
|
1229
|
+
11 7.8363 0.00000
|
1230
|
+
|
1231
|
+
k-point 12 : 0.2000 0.0000 0.4000
|
1232
|
+
band No. band energies occupation
|
1233
|
+
1 -44.7453 2.00000
|
1234
|
+
2 -44.4738 2.00000
|
1235
|
+
3 -44.3075 2.00000
|
1236
|
+
4 -11.6090 2.00000
|
1237
|
+
5 -2.3352 2.00000
|
1238
|
+
6 -0.7410 2.00000
|
1239
|
+
7 -0.5072 2.00000
|
1240
|
+
8 3.0546 0.00000
|
1241
|
+
9 6.7744 0.00000
|
1242
|
+
10 8.0245 0.00000
|
1243
|
+
11 8.6659 0.00000
|
1244
|
+
|
1245
|
+
k-point 13 : 0.4000 0.0000 0.4000
|
1246
|
+
band No. band energies occupation
|
1247
|
+
1 -44.6811 2.00000
|
1248
|
+
2 -44.5370 2.00000
|
1249
|
+
3 -44.3068 2.00000
|
1250
|
+
4 -11.5771 2.00000
|
1251
|
+
5 -1.6163 2.00000
|
1252
|
+
6 -1.1166 2.00000
|
1253
|
+
7 -1.0021 2.00000
|
1254
|
+
8 1.7075 0.00000
|
1255
|
+
9 5.7391 0.00000
|
1256
|
+
10 7.8652 0.00000
|
1257
|
+
11 7.9180 0.00000
|
1258
|
+
|
1259
|
+
k-point 14 : 0.2000 0.2000 0.4000
|
1260
|
+
band No. band energies occupation
|
1261
|
+
1 -44.6970 2.00000
|
1262
|
+
2 -44.5213 2.00000
|
1263
|
+
3 -44.3069 2.00000
|
1264
|
+
4 -11.5837 2.00000
|
1265
|
+
5 -1.6534 2.00000
|
1266
|
+
6 -1.1931 2.00000
|
1267
|
+
7 -0.9964 2.00000
|
1268
|
+
8 2.3472 0.00000
|
1269
|
+
9 5.1523 0.00000
|
1270
|
+
10 7.4863 0.00000
|
1271
|
+
11 9.6653 0.00000
|
1272
|
+
|
1273
|
+
k-point 15 : 0.4000 0.2000 0.4000
|
1274
|
+
band No. band energies occupation
|
1275
|
+
1 -44.6424 2.00000
|
1276
|
+
2 -44.5754 2.00000
|
1277
|
+
3 -44.3066 2.00000
|
1278
|
+
4 -11.5693 2.00000
|
1279
|
+
5 -1.6187 2.00000
|
1280
|
+
6 -1.2972 2.00000
|
1281
|
+
7 -0.6644 2.00000
|
1282
|
+
8 1.7153 0.00000
|
1283
|
+
9 3.7586 0.00000
|
1284
|
+
10 8.1158 0.00000
|
1285
|
+
11 9.8963 0.00000
|
1286
|
+
|
1287
|
+
|
1288
|
+
--------------------------------------------------------------------------------------------------------
|
1289
|
+
|
1290
|
+
|
1291
|
+
soft charge-density along one line, spin component 1
|
1292
|
+
0 1 2 3 4 5 6 7 8 9
|
1293
|
+
x 10.0253 3.5819 0.9488 0.7282 -0.0415 -0.0479 -0.0072 -0.0056 -0.0011 -0.0001
|
1294
|
+
x 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
1295
|
+
y 10.0253 3.5819 0.9488 0.7282 -0.0415 -0.0479 -0.0072 -0.0056 -0.0011 -0.0001
|
1296
|
+
y 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
1297
|
+
z 10.0253 5.1290 3.0778 0.8111 0.5492 0.0331 0.0258 -0.0192 -0.0053 -0.0031
|
1298
|
+
z -0.0008 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
1299
|
+
z 0.0000 0.0000
|
1300
|
+
total charge-density along one line
|
1301
|
+
x 14.0000 3.7664 1.0888 2.0330 -0.0008 -0.0351 -0.0231 -0.0066 -0.0014 0.0009
|
1302
|
+
x 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
|
1303
|
+
x 0.0000
|
1304
|
+
y 14.0000 3.7664 1.0888 2.0330 -0.0008 -0.0351 -0.0231 -0.0066 -0.0014 0.0009
|
1305
|
+
y 0.0001 -0.0001 0.0004 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000
|
1306
|
+
y 0.0000
|
1307
|
+
z 14.0000 6.4846 5.9943 1.5402 1.6032 0.2066 0.1323 -0.0168 -0.0194 -0.0040
|
1308
|
+
z 0.0027 0.0003 -0.0010 -0.0002 0.0003 0.0001 -0.0001 -0.0001 0.0000 0.0000
|
1309
|
+
z 0.0000 0.0000
|
1310
|
+
|
1311
|
+
pseudopotential strength for first ion, spin component: 1
|
1312
|
+
-52.567 9.937 0.000 0.000 0.000 0.000 0.000 0.000
|
1313
|
+
9.937 -0.721 0.000 0.000 0.000 0.000 0.000 0.000
|
1314
|
+
0.000 0.000 -0.956 0.000 0.000 0.273 0.000 0.000
|
1315
|
+
0.000 0.000 0.000 -0.972 0.000 0.000 0.272 0.000
|
1316
|
+
0.000 0.000 0.000 0.000 -0.956 0.000 0.000 0.273
|
1317
|
+
0.000 0.000 0.273 0.000 0.000 1.755 0.000 0.000
|
1318
|
+
0.000 0.000 0.000 0.272 0.000 0.000 1.757 0.000
|
1319
|
+
0.000 0.000 0.000 0.000 0.273 0.000 0.000 1.755
|
1320
|
+
total augmentation occupancy for first ion, spin component: 1
|
1321
|
+
2.034 0.199 0.000 0.000 0.000 0.000 0.000 0.000
|
1322
|
+
0.199 1.235 0.000 0.000 0.000 0.000 0.000 0.000
|
1323
|
+
0.000 0.000 0.051 -0.010 0.013 -0.008 0.002 -0.002
|
1324
|
+
0.000 0.000 -0.010 0.243 -0.008 0.001 -0.049 0.001
|
1325
|
+
0.000 0.000 0.013 -0.008 0.057 -0.002 0.002 -0.009
|
1326
|
+
0.000 0.000 -0.008 0.001 -0.002 0.001 0.000 0.000
|
1327
|
+
0.000 0.000 0.002 -0.049 0.002 0.000 0.010 0.000
|
1328
|
+
0.000 0.000 -0.002 0.001 -0.009 0.000 0.000 0.001
|
1329
|
+
|
1330
|
+
|
1331
|
+
------------------------ aborting loop because EDIFF is reached ----------------------------------------
|
1332
|
+
|
1333
|
+
|
1334
|
+
|
1335
|
+
|
1336
|
+
--------------------------------------------------------------------------------------------------------
|
1337
|
+
|
1338
|
+
|
1339
|
+
CHARGE: VPU time 0.33: CPU time 0.33
|
1340
|
+
FORLOC: VPU time 0.01: CPU time 0.01
|
1341
|
+
FORNL : VPU time 2.12: CPU time 2.12
|
1342
|
+
STRESS: VPU time 6.35: CPU time 6.35
|
1343
|
+
FORHAR: VPU time 0.02: CPU time 0.02
|
1344
|
+
MIXING: VPU time 0.01: CPU time 0.00
|
1345
|
+
|
1346
|
+
|
1347
|
+
--------------------------------------------------------------------------------------------------------
|
1348
|
+
|
1349
|
+
|
1350
|
+
|
1351
|
+
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
|
1352
|
+
---------------------------------------------------
|
1353
|
+
free energy TOTEN = -15.642518 eV
|
1354
|
+
|
1355
|
+
energy without entropy= -15.642518 energy(sigma->0) = -15.642518
|
1356
|
+
|
1357
|
+
|
1358
|
+
FORCE on cell =-STRESS in cart. coord. units (eV/reduce length):
|
1359
|
+
Direction X Y Z XY YZ ZX
|
1360
|
+
--------------------------------------------------------------------------------------
|
1361
|
+
Alpha Z 35.67 35.67 35.67
|
1362
|
+
Ewald -100.82 -100.82 -214.04 0.00 0.00 0.00
|
1363
|
+
Hartree 92.72 92.72 7.54 0.00 0.00 0.00
|
1364
|
+
E(xc) -58.30 -58.30 -58.37 0.00 0.00 0.00
|
1365
|
+
Local -33.89 -33.89 165.29 0.00 0.00 0.00
|
1366
|
+
n-local -71.02 -71.23 -70.58 0.19 0.44 0.44
|
1367
|
+
augment -25.95 -25.95 -25.85 0.00 0.00 0.00
|
1368
|
+
Kinetic 159.88 162.58 159.90 -3.65 -2.55 -2.48
|
1369
|
+
-------------------------------------------------------------------------------------
|
1370
|
+
Total -0.46 -0.46 -0.43 0.00 0.00 0.00
|
1371
|
+
in kB -16.26 -16.26 -15.34 0.00 0.00 0.00
|
1372
|
+
external pressure = -15.95 kB Pullay stress = 0.00 kB
|
1373
|
+
|
1374
|
+
|
1375
|
+
VOLUME and BASIS-vectors are now :
|
1376
|
+
-----------------------------------------------------------------------------
|
1377
|
+
energy-cutoff : 400.00
|
1378
|
+
volume of cell : 44.88
|
1379
|
+
direct lattice vectors reciprocal lattice vectors
|
1380
|
+
3.651000000 0.000000000 0.000000000 0.273897562 0.158134831 0.000000000
|
1381
|
+
-1.825500000 3.161858749 0.000000000 0.000000000 0.316269663 0.000000000
|
1382
|
+
0.000000000 0.000000000 3.888000000 0.000000000 0.000000000 0.257201646
|
1383
|
+
|
1384
|
+
length of vectors
|
1385
|
+
3.651000000 3.651000000 3.888000000 0.316269663 0.316269663 0.257201646
|
1386
|
+
|
1387
|
+
|
1388
|
+
FORCES acting on ions
|
1389
|
+
electron-ion (+dipol) ewald-force non-local-force convergence-correction
|
1390
|
+
-----------------------------------------------------------------------------------------------
|
1391
|
+
-.301E-14 0.343E-14 -.768E-14 0.138E-14 -.429E-15 0.235E-14 0.134E-23 0.232E-23 -.224E-24 -.130E-14 -.329E-14 -.186E-14
|
1392
|
+
0.717E-05 0.203E-04 -.980E-15 -.364E-11 0.212E-11 -.349E-15 -.545E-17 -.728E-17 0.652E-19 0.742E-07 0.200E-05 0.424E-14
|
1393
|
+
-.717E-05 -.203E-04 -.153E-14 0.364E-11 -.213E-11 -.350E-15 0.920E-17 0.534E-17 -.263E-19 -.742E-07 -.200E-05 0.590E-14
|
1394
|
+
-.145E-13 -.162E-14 -.746E-14 -.119E-14 0.312E-14 -.159E-14 0.470E-24 -.283E-23 0.168E-24 0.458E-17 -.102E-13 0.127E-13
|
1395
|
+
-----------------------------------------------------------------------------------------------
|
1396
|
+
-.211E-14 0.102E-14 -.176E-13 -.296E-15 0.102E-15 0.629E-16 0.375E-17 -.193E-17 0.390E-19 -.453E-14 -.182E-13 0.210E-13
|
1397
|
+
|
1398
|
+
|
1399
|
+
POSITION TOTAL-FORCE (eV/Angst)
|
1400
|
+
-----------------------------------------------------------------------------------
|
1401
|
+
0.00000 0.00000 1.94400 0.000000 0.000000 0.000000
|
1402
|
+
0.00000 2.10791 0.00000 0.000000 0.000000 0.000000
|
1403
|
+
1.82550 1.05395 0.00000 0.000000 0.000000 0.000000
|
1404
|
+
0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
|
1405
|
+
-----------------------------------------------------------------------------------
|
1406
|
+
total drift: 0.000000 0.000000 0.000000
|
1407
|
+
|
1408
|
+
|
1409
|
+
--------------------------------------------------------------------------------------------------------
|
1410
|
+
|
1411
|
+
|
1412
|
+
|
1413
|
+
|
1414
|
+
--------------------------------------------------------------------------------------------------------
|
1415
|
+
|
1416
|
+
|
1417
|
+
|
1418
|
+
reached required accuracy - stopping structural energy minimisation
|
1419
|
+
writing wavefunctions
|
1420
|
+
LOOP+: VPU time 87.08: CPU time 87.10
|
1421
|
+
|
1422
|
+
|
1423
|
+
General timing and accounting informations for this job:
|
1424
|
+
========================================================
|
1425
|
+
|
1426
|
+
Total CPU time used (sec): 88.466
|
1427
|
+
User time (sec): 82.753
|
1428
|
+
System time (sec): 5.712
|
1429
|
+
Elapsed time (sec): 88.482
|
1430
|
+
|
1431
|
+
Maximum memory used (kb): 38484.
|
1432
|
+
Average memory used (kb): 0.
|
1433
|
+
|
1434
|
+
Minor page faults: 2000861
|
1435
|
+
Major page faults: 0
|
1436
|
+
Voluntary context switches: 0
|