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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# SCF input for VASP
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SYSTEM = Untitled (VASP)
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PREC = High
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IBRION = 2 #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
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NSW = 100 #maximum number of ionic steps
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ISIF = 3
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ENCUT = 400
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NELM = 60 #maximum number of electronic steps
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NELMIN = 2 #minimum number of electronic steps
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EDIFF = 1.0e-05
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EDIFFG = -0.02
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VOSKOWN = 1
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NBLOCK = 1
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ISPIN = 1 #1:non spin polarized, 2:spin polarized
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INIWAV = 1
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ISTART = 1
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ICHARG = 1
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LWAVE = .TRUE.
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LCHARG = .TRUE.
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ISMEAR = 0
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SIGMA = 0.1
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IALGO = 38 #38:KosugiAlgorithm, 48:RMM-DIIS
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#LREAL = .FALSE.
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LREAL = Auto #fast & not accurate
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NGX = 36
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NGY = 36
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NGZ = 42
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vasp.4.6.31 08Feb07 complex
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executed on LinuxIFC date 2010.11.30 18:36:09
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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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48
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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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99
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+
PAW grid and wavefunctions read in
|
100
|
+
|
101
|
+
number of l-projection operators is LMAX = 4
|
102
|
+
number of lm-projection operators is LMMAX = 8
|
103
|
+
|
104
|
+
|
105
|
+
-----------------------------------------------------------------------------
|
106
|
+
| |
|
107
|
+
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
|
108
|
+
| |
|
109
|
+
| You have a (more or less) 'small supercell' and for smaller cells |
|
110
|
+
| it is recommended to use the reciprocal-space projection scheme! |
|
111
|
+
| The real space optimization is not efficient for small cells and it |
|
112
|
+
| is also less accurate ... |
|
113
|
+
| Therefore set LREAL=.FALSE. in the INCAR file |
|
114
|
+
| |
|
115
|
+
-----------------------------------------------------------------------------
|
116
|
+
|
117
|
+
Optimization of the real space projectors (new method)
|
118
|
+
|
119
|
+
maximal supplied QI-value = 18.33
|
120
|
+
optimisation between [QCUT,QGAM] = [ 10.08, 25.48] = [ 28.46,181.79] Ry
|
121
|
+
Optimized for a Real-space Cutoff 1.10 Angstroem
|
122
|
+
|
123
|
+
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
|
124
|
+
0 8 10.082 5.438 0.90E-05 0.22E-05 0.15E-07
|
125
|
+
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 = 3 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 0.02: CPU time 0.01
|
528
|
+
EDDAV : VPU time 5.31: CPU time 5.31
|
529
|
+
DOS : VPU time 0.00: CPU time 0.00
|
530
|
+
------------------------------------------
|
531
|
+
LOOP: VPU time 5.43: CPU time 5.43
|
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 5.68: CPU time 5.68
|
563
|
+
DOS : VPU time 0.00: CPU time 0.00
|
564
|
+
------------------------------------------
|
565
|
+
LOOP: VPU time 5.68: CPU time 5.68
|
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 6.14: CPU time 6.14
|
597
|
+
DOS : VPU time 0.00: CPU time 0.00
|
598
|
+
------------------------------------------
|
599
|
+
LOOP: VPU time 6.14: CPU time 6.14
|
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
|
@@ -0,0 +1,12 @@
|
|
1
|
+
Untitled (VASP)
|
2
|
+
1.00000000000000
|
3
|
+
3.6509999999999998 0.0000000000000000 0.0000000000000000
|
4
|
+
-1.8254999999999919 3.1618587492169889 0.0000000000000000
|
5
|
+
0.0000000000000000 0.0000000000000000 3.8879999999999999
|
6
|
+
3 1
|
7
|
+
Selective dynamics
|
8
|
+
Direct
|
9
|
+
0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
|
10
|
+
0.3333333333333333 0.6666666666666666 0.0000000000000000 T T T
|
11
|
+
0.6666666666666666 0.3333333333333333 0.0000000000000000 T T T
|
12
|
+
0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
|