INCAR-OPT
Initial parameters I/O
SYSTEM = Au
KPAR = 4
NCORE = 12 # number of compute cores that work on an individual orbital
ISTART = 1 # whether or not to read the WAVECAR file.
ICHARG = 1 # how VASP constructs the initial charge density.
LWAVE = .TRUE. # whether the wavefunctions are written to the WAVECAR file
LCHARG = .TRUE. # LCHARG determines whether the charge densities (files CHGCAR and CHG) are written.
LVTOT = .FALSE. # whether the total local potential is written to the LOCPOT file
LVHAR = .FALSE. # whether the electrostatic potential is written to the LOCPOT file
LELF = .FALSE. # whether to create an ELFCAR file or not.
# LORBIT = 11 # determines whether the PROCAR or PROOUT files are written.
Electronic Relaxation
ENCUT = 400 # cutoff energy for the planewave basis set in eV
ISMEAR = 1 # how the partial occupancies are set for each orbital.
SIGMA = 0.2 # the width of the smearing in eV.
EDIFF = 1E-6 # global break condition for the electronic SC-loop
NELMIN = 5 # specifies the minimum number of electronic SCF steps.
NELM = 300 # maximum number of electronic SC (selfconsistency) steps
GGA = PE # type of generalized-gradient-approximation one wishes to use.
LREAL = Auto # whether the projection operators are evaluated in real-space or in reciprocal space.
LDIPOL = .TRUE.
IDIPOL = 3 # add dipole correction
ISYM = 0 # determines the way VASP treats symmetry.
ALGO = Fast # electronic minimisation algorithm
# PREC = Normal # specifies the “precision”-mode
# ADDGRID = .TRUE. # whether an additional support grid is used for the evaluation of the augmentation charges
# AMIX = 0.2
# BMIX = 0.0001
# AMIX_MAG = 0.8
# BMIX_MAG = 0.0001
# MAXMIX = 40
Magnetic parameters
ISPIN = 1 # 1-CLOSE 2-OPEN
# MAGMOM = 33*0.0 4*2.0 4*-2.0 4*2.0 4*-2.0
# NUPDOWN = 0
# VOSKOWN = 1
Geometry opt parameters
EDIFFG = -0.01 # EDIFFG defines the break condition for the ionic relaxation loop.
IBRION = 2 # IBRION determines how the ions are updated and moved.
POTIM = 0.2 # POTIM sets the time step (MD) or step width scaling (ionic relaxations).
NSW = 300 # maximum number of ionic steps.
ISIF = 2 # determines whether the stress tensor is calculated and which principal degrees-of-freedom are allowed to change
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