vasputils 0.0.0 → 0.0.1
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- data/Gemfile +1 -0
- data/Rakefile +1 -1
- data/bin/lsvaspdir +4 -1
- data/lib/vasputils/poscar.rb +0 -0
- data/lib/vasputils/vaspdir.rb +257 -253
- data/test/test_vaspdir.rb +235 -235
- data/vasputils.gemspec +7 -110
- metadata +30 -170
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/INCAR +0 -27
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/IBRION-1-NSW000-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF2-NSW000-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF2-NSW001-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/CONTCAR +0 -17
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/INCAR +0 -28
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/KPOINTS +0 -6
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/OUTCAR +0 -2602
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POSCAR +0 -12
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/POTCAR +0 -3151
- data/test/vaspdir/ISIF2-NSW100-OUTCAR-Iter3/lock +0 -0
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF3-NSW000-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/CONTCAR +0 -17
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/INCAR +0 -28
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/OUTCAR +0 -1436
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/POTCAR +0 -3151
- data/test/vaspdir/ISIF3-NSW001-OUTCAR-Iter1/lock +0 -0
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/CONTCAR +0 -17
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/INCAR +0 -28
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/OUTCAR +0 -2025
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW002-OUTCAR-Iter2/POTCAR +0 -3151
- 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 +0 -28
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/OUTCAR +0 -619
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/POTCAR +0 -3151
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter1-INT/lock +0 -0
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/CONTCAR +0 -17
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/INCAR +0 -28
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/KPOINTS +0 -6
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/OUTCAR +0 -2602
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POSCAR +0 -12
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/POTCAR +0 -3151
- data/test/vaspdir/ISIF3-NSW100-OUTCAR-Iter3/lock +0 -0
- data/test/vaspdir/PI/INCAR +0 -28
- data/test/vaspdir/PI/KPOINTS +0 -5
- data/test/vaspdir/PI/PI12345 +0 -0
- data/test/vaspdir/PI/POSCAR +0 -57
- data/test/vaspdir/PI/POTCAR +0 -698
- data/test/vaspdir/lock/INCAR +0 -28
- data/test/vaspdir/lock/KPOINTS +0 -5
- data/test/vaspdir/lock/POSCAR +0 -57
- data/test/vaspdir/lock/POTCAR +0 -698
- data/test/vaspdir/lock/lock +0 -0
- data/test/vaspdir/lock-PI/INCAR +0 -28
- data/test/vaspdir/lock-PI/KPOINTS +0 -5
- data/test/vaspdir/lock-PI/PI12345 +0 -0
- data/test/vaspdir/lock-PI/POSCAR +0 -57
- data/test/vaspdir/lock-PI/POTCAR +0 -698
- data/test/vaspdir/lock-PI/lock +0 -0
- data/test/vaspdir/next-try00/CONTCAR +0 -17
- data/test/vaspdir/next-try00/INCAR +0 -28
- data/test/vaspdir/next-try00/KPOINTS +0 -6
- data/test/vaspdir/next-try00/OUTCAR +0 -2025
- data/test/vaspdir/next-try00/POSCAR +0 -12
- data/test/vaspdir/next-try00/POTCAR +0 -3151
- data/test/vaspdir/next-try00/lock +0 -0
- data/test/vaspdir/not-yet-ISIF2/INCAR +0 -28
- data/test/vaspdir/not-yet-ISIF2/KPOINTS +0 -5
- data/test/vaspdir/not-yet-ISIF2/PI17489 +0 -2
- data/test/vaspdir/not-yet-ISIF2/PI17736 +0 -2
- data/test/vaspdir/not-yet-ISIF2/PI1858 +0 -2
- data/test/vaspdir/not-yet-ISIF2/PI1866 +0 -2
- data/test/vaspdir/not-yet-ISIF2/PI2059 +0 -2
- data/test/vaspdir/not-yet-ISIF2/POSCAR +0 -57
- data/test/vaspdir/not-yet-ISIF2/POTCAR +0 -698
- data/test/vaspdir/not-yet-ISIF3/INCAR +0 -28
- data/test/vaspdir/not-yet-ISIF3/KPOINTS +0 -5
- data/test/vaspdir/not-yet-ISIF3/POSCAR +0 -57
- data/test/vaspdir/not-yet-ISIF3/POTCAR +0 -698
File without changes
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Untitled (VASP)
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1.00000000000000
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3.6509999999999998 0.0000000000000000 0.0000000000000000
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-1.8254999999999919 3.1618587492169889 0.0000000000000000
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0.0000000000000000 0.0000000000000000 3.8879999999999999
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3 1
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Selective dynamics
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Direct
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0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
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0.3333333333333357 0.6666666666666642 0.0000000000000000 T T T
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0.6666666666666642 0.3333333333333357 0.0000000000000000 T T T
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0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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# SCF input for VASP
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SYSTEM = Untitled (VASP)
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4
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PREC = High
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5
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IBRION = 2 #-1:atoms not moved, 1:quasi-Newton, 2:conjugate-gradient
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6
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NSW = 0 #maximum number of ionic steps
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ISIF = 2
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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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