||
(http://cms.mpi.univie.ac.at/vasp/vasp/node95.html#incar)
This file determines the kind of job which VASP will perform; single point energy calculation (SPE), geometry
optimisation (GO - coarse/fine), molecular dynamics (MD - nve/nvt), spin polarised calculation (mag).
Examples can
be found in /home/cs/model/vasp_util.
Example; INCAR.spe
$system = single point energy calc
NELMIN = 4 minimum number of electronic SCF cycles
EDIFF = 1E-6 stooping criterion for electronic convergence
NSW = 0 number of ionic shifts
ISMEAR = 0 treatment of partial occupancies of electronic levels
Example; INCAR.coarse
$system = coarse geom optimisation
NELMIN = 4
EDIFF = 1E-2
EDIFFG = -1E-2 stopping criterion for forces Fmax < 0.01 eV/A
IBRION = 2 minimisation method, good away from minimum
ISIF = 3 optimise coords and cell pars
LREAL =.TRUE. do calc in real space - quicker
ISTART = 0 start with a random wavefunction
NSW = 20 maximum of 20 ionic shifts
ISMEAR = 0
LCHARG =.FALSE. don't write CHG and CHGCAR files
Example; INCAR.fine
$system = geom optimisation
NELMIN = 4
EDIFF = 1E-6
EDIFFG = -1E-4
PREC = high increase energy cut-off by 25%
IBRION = 1 minimisation method, good close to minimum
ISIF = 3
NSW = 50
ISMEAR = 0
LCHARG=.FALSE.
Example; INCAR.mag
$system = collinear mag structure calc
IBRION = 1
ISIF = 3
NPAR = 1 forces mag structure to be written in output file
EDIFF = 1E-6
EDIFFG = -1E-3
PREC = high
RWIGS = 1.376 0.900 1.233 1.302 radii for spherical integration of spin density, 1 per atom
ISPIN = 2 do spin polarised calc
MAGMOM = 24*0 5 -5 -5 5 initial mag moments for 28 atoms
NSW = 20
Example; INCAR.nve
$system = molecular dynamics
ALGO = V
MAXMIX = 40
IBRION = 0 do molecular dynamics
NSW = 6000 number of time steps
NBLOCK = 1 store structure every time step
POTIM = 3.0 time step 3fs
TEBEG = 673 target temperature
ISYM = 0 turn off symmetry
SMASS = -3 NVE ensemble
LREAL =.TRUE.
LCHARG =.FALSE.
NELMIN = 4
PREC = LOW reduce energy cut-off by 25% for MD
ISTART = 0
ISMEAR = 0; SIGMA=0.1
Example; INCAR.nvt
$system = molecular dynamics
ALGO = V
MAXMIX = 40
IBRION = 0
NSW = 6000
NBLOCK = 1
POTIM = 3.0
TEBEG = 673
ISYM = 0
SMASS = 2 NVT ensemble, value determines frequency of coupling to heat bath
LREAL =.TRUE.
LCHARG =.FALSE.
NELMIN = 4
PREC = LOW
ISTART = 0
ISMEAR = 0; SIGMA=0.1
Example; INCAR.scale
$system = molecular dynamics quench
ALGO = V
MAXMIX = 40
IBRION = 0
NSW = 50
NBLOCK = 5 rescale temperature every 5 steps
POTIM = 3.0
TEBEG = 683 initial temp
TEEND = 673 final temp
ISYM = 0
SMASS = -1 MD with velocity scaling
LREAL =.TRUE.
LCHARG =.FALSE.
NELMIN = 4
PREC = LOW
ISTART = 0
ISMEAR = 0; SIGMA=0.1
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