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‎0K/2x3/POSCAR_prim.vasp‎

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‎0K/2x3/POSCAR_sup.vasp‎

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‎0K/2x3/opt/CONTCAR‎

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‎0K/2x3/opt/INCAR‎

Lines changed: 30 additions & 0 deletions
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1+
General
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SYSTEM = MoSe2
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PREC = Normal
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ISPIN = 1
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ISTART = 0
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ICHARG = 2
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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 = 0 # 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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LWAVE = .FALSE.
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LCHARG = .FALSE.

‎0K/2x3/opt/KPOINTS‎

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Automatic mesh
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0
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Gamma
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1 1 1

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