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[tutorial] Add example file
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General
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SYSTEM = MoSe2
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PREC = Accurate
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ISPIN = 1
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ISTART = 0
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ICHARG = 1
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Electronic relaxation
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NPAR = 8
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ISMEAR = 0
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SIGMA = 0.1
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ALGO = Normal
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NELMIN = 4
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NELM = 200
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EDIFF = 1E-6
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!EDIFFG = -0.001
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Molecular Dynamics
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!ISYM = 1 # turn off symmetry for MD
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IBRION = -1 # turn on MD
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!ISIF = 2
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!NSW = 500 # No. of ionic steps
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!POTIM = 0.5 # time step 1.0 fs
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!SMASS = -3 # Microcanonical
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!NBLOCK = 1 # XDATCAR contains positions of each step
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Writing Flag
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NWRITE = 1 # make OUTCAR small
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LORBIT = 11
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LWAVE = .TRUE.
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LCHARG = .TRUE.
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Automatic mesh
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0
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Gamma
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