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INCAR-opt
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INCAR-opt
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SYSTEM = Lathe of Heaven
ADDGRID = .TRUE.
ALGO = N (Elect. algorithm: 38/48)
GGA = PS (PBE exchange-correlation)
; Convergence
EDIFF = 1.0e-06
EDIFFG = -1.0e-03 (Ionic convergence)
ENMAX = 700 eV (Plane-wave cutoff)
ICORELEVEL = 1
INIWAV = 1 (Random initial wavefunction)
ISMEAR = 0 (Gaussian smearing, Metals:1, MP)
ISTART = 1 (Read existing wavefunction)
ISYM = 2 (Symmetry: Use all, 0: none)
KPAR = 1
LCHARG = .FALSE.
LPLANE = .TRUE. (Real space distribution)
LREAL = Auto (Projection operators: automatic)
LWAVE = .FALSE.
NBLOCK = 1 (Update XDATCAR/DOSCAR every X steps)
NCORE = 24 (Max is no. nodes)
NELM = 40 (Max number of SCF steps)
NWRITE = 2 (Medium-level output information)
PREC = Accurate (Precision level)
SIGMA = 0.001 (Smearing in eV, Metals:0.2)
; Be very, VERY, careful which which flags are declared here.
; VASP does not always update flags if they are redefined...
ISIF = 2
IBRION = 2
POTIM = 0.15
NSW = 101