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INCAR
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INCAR
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INCAR
ENCUT = 520.000000 # Energy Cutoff
SIGMA = 0.050000
EDIFF = 1.00e-04 # (Accurate=1.00e-06) The relaxation of the electronic degrees of freedom stops if the total (free) energy change and the band-structure-energy change (eigenvalues) between two steps are both smaller than EDIFF (in eV)
EDIFFG = -5.00e-02 # Defines the break condition for the ionic relaxation loop (-1.00e-02 for accurate)
GGA = PE # PBE sudopotential
PREC = Accurate
IBRION = 2 # Ionic relaxation (1=RMM-DIIS, 2=conjugate gradient algorithm)
ISIF = 2 # Determines which degrees of freedom, 2 means optimize geometry but not cell volume or shape
ISMEAR = 0 # Smearing, here we use Gaussian smearing
NPAR = 16 # Determines the number of bands that are treated in parallel
NSW = 1000 # The maximum number of ionic steps
NWRITE = 1
LCHARG = .FALSE.
LWAVE = .FALSE. # .TRUE.
LREAL = .FALSE.