1. The bold part is the common control parameters.
2. The annotations are all from the official manual of VASP.

Startparameter for this run:

  • SYSTEM = Calculation for XXX

  • NWRITE = 2 # write-flag & timer

  • PREC = A # normal or accurate (medium, high low for compatibility)
    Default: PREC=Normal
    The PREC-flag determines the energy cutoff ENCUT, if (and only if) no value is given for ENCUT in the INCAR file. For PREC=Low, ENCUT will be set to the maximal ENMIN value found in the POTCAR files. For PREC=Medium and PREC=Accurate, ENCUT will be set to maximal ENMAX value found on the POTCAR file.

  • ISTART = 0 # job : 0-new 1-cont 2-samecut
    Default: ISTART = 1 if WAVECAR exists, = 0 else

  • ICHARG = 2 # charge: 1-file 2-atom 10-const
    Default: ICHARG = 2 if ISTART=0, = 0 else

ISTART meaning
0 Calculate charge density from initial orbitals.
2 Take superposition of atomic charge densities
11 To obtain the eigenvalues (for band structure plots) or the DOS for a given charge density read from CHGCAR. The selfconsistent CHGCAR file must be determined beforehand doing by a fully selfconsistent calculation with a k-point grid spanning the entire Brillouin zone.
12 Non-selfconsistent calculations for a superposition of atomic charge densities.

  • ISPIN = 1 # spin polarized calculation?
    Default: ISPIN = 1. For ISPIN=1 non spin polarized calculations are performed, whereas for ISPIN=2 spin polarized calculations are performed.

  • LNONCOLLINEAR = F # non collinear calculations

  • LSORBIT = F # spin-orbit coupling

  • METAGGA = F # non-selfconsistent MetaGGA calc.
    METAGGA = MBJ The modified Becke-Johnson exchange potential in combination with L(S)DA-correlation yields band gaps with an accuracy similar to hybrid functional or GW methods, but computationally less expensive (comparable to standard DFT calculations).
    To check whether a particular POTCAR contains this information, type:grep kinetic POTCAR,This should yield at least the following lines:

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    2
    3
    kinetic energy density (partial)
    kinetic energy-density
    mkinetic energy-density pseudized

Electronic Relaxation 1

  • ENCUT = 550.0 # cutoff, eV
    Default: ENCUT = largest ENMAX from POTCAR-file

  • EDIFF = 1E-04 # stopping-criterion for ELM
    Specifies the global break condition for the electronic SC-loop.

  • LREAL = F # real-space projection
    Default: LREAL = F, projection done in reciprocal space

  • NLSPLINE = F # pline interpolate recip. space projectors

Ionic relaxation

  • EDIFFG = -.2E-01 # stopping-criterion for IOM
    Default: EDIFFG = EDIFF*10
    EDIFFG defines the break condition for the ionic relaxation loop. If EDIFFG is negative, the relaxation will stop if all forces are smaller than |EDIFFG|. This is usually a more convenient setting.
  • ISMEAR = 1; SIGMA = 0.2
    Determines how the partial occupancies are set for each orbital.
    If the cell is too large (or if you use only a single or two k-points) use ISMEAR=0 in combination with a small SIGMA=0.05.
ISMEAR meaning
-1 Fermi-smearing
1 Method of Methfessel-Paxton order. The calculation of phonon frequencies. In metals always use ISMEAR=1 or ISMEAR=2
0 Gaussian smearing. Reasonable results in most cases. Insulators
-5 Tetrahedron method with Blöchl corrections (use a Gamma-centered k-mesh. The calculation of the total energy in bulk materials. A good account for the electronic DOS. Semiconductors or insulator
  • NSW = 500 # number of steps for IOM
    Default: NSW = 0, sets the maximum number of ionic steps.
  • IBRION = 2 # ionic relax: 0-MD 1-quasi-New 2-CG
    Default: IBRION= -1 for NSW=0 or NSW=1, = 0 else
IBRION meaning
0 molecular dynamics
2 for difficult relaxation problems
3 useful when starting from very bad initial guesses.
5&6 finite differences to determine the second derivatives
7&8 density functional perturbation theory to calculate the derivatives.
  • POTIM = 0.1 # no default, must be set by user
    In case IBRION=0 (MD) , POTIM specifies the time step in fs. For IBRION=1,2 or 3, POTIM serves as a scaling constant for the forces.

  • NFREE = 1 # steps in history (QN), initial steepest desc. (CG)

  • ISIF = 2 # stress and relaxation
    ISIF=0 if IBRION=0 (MD), =2 else
    Controls whether the stress tensor is calculated.

ISIF calculate calculate relax change change
force stress tensor ions cell shape cell volume
0 yes no yes no no
2 yes yes yes no no
3 yes yes yes yes yes
4 yes yes yes yes no

  • ISYM = 2 # 0-nonsym 1-usesym 2-fastsym
    switch symmetry on (ISYM=1, 2 or 3) or off (ISYM=-1 or 0). For ISYM=2 a more efficient, memory conserving symmetrisation of the charge density is used

  • TEBEG = 0.0; TEEND = 0.0 temperature during run
    TEBEG and TEEND control the temperature during an ab-initio molecular dynamics ru

  • PSTRESS= 0.0 # pullay stress
    If the PSTRESS tag is specified VASP will add this stress to to stress tensor, and an energy (unit:kb).

Electronic relaxation 2 (details)

  • ALGO = Normal # algorithm
    ALGO = Normal selects IALGO = 38 (blocked Davidson iteration scheme)
    ALGO = Very_Fast selects IALGO = 48 (RMM-DIIS)
    ALGO = Fast:blocked Davidson iteration+RMM-DIIS
  • IMIX = 4 # mixing-type and parameters
  • AMIX = 0.40; BMIX = 1.00
  • AMIX_MAG = 1.60; BMIX_MAG = 1.00
  • AMIN = 0.10
  • WEIMIN = 0.0010 # energy-eigenvalue tresh-hold
  • EBREAK = 0.24E-06 # absolut break condition
  • DEPER = 0.30 # relativ break condition
  • TIME = 0.40 # timestep for ELM

vdW corrections

  • IVDW = 0 | 1 | 10 | 11 | 12 | 2 | 20 | 21 | 202 | 4 Default: IVDW = 0

  • This tag controls whether vdW corrections are calculated or not. If they are calculated IVDW controls how they are calculated

  • EDFT-disp = EKS-DFT + Edisp, the correction term is computed using some of the available approximate methods

  • The DFT-D2 method can be activated by setting IVDW=1|10 or by specifying LVDW=.TRUE. (this parameter is obsolete as of VASP.5.3.3)

IVDW meaning
0 no correction
1 / 10 DFT-D2 method of Grimme (available as of VASP.5.2.11)
11 zero damping DFT-D3 method of Grimme (available as of VASP.5.3.4)
12 DFT-D3 method with Becke-Jonson damping (available as of VASP.5.3.4)
2 / 20 Tkatchenko-Scheffler method (available as of VASP.5.3.3)
21 Tkatchenko-Scheffler method with iterative Hirshfeld partitioning (available as of VASP.5.3.5)
202 Many-body dispersion energy method (MBD@rSC) (available as of VASP.5.4.1)
4 dDsC dispersion correction method (available as of VASP.5.4.1)

Write flags

  • LWAVE = F # write WAVECAR

  • LCHARG = F # write CHGCAR
    Determine whether the orbitals (file WAVECAR), the charge densities (file CHGCAR and CHG) are written.

  • LVTOT = F # write LOCPOT, total local potential
    Determines whether the total local potential (file LOCPOT ) is written.

  • LVHAR = F # write LOCPOT, Hartree potential only

  • LELF = F # write electronic localiz. function (ELF)
    Create an ELFCAR file or not. This file contains the so-called electron localization function.

  • NCORE = 4 or NPAR = 4
    How many cores work on one orbital.

  • LORBIT = 0 # 0 simple, 1 ext, 2 COOP (PROOUT)

LORBIT files written
0 DOSCAR
10 DOSCAR and PROCAR file
11 DOSCAR and lm decomposed PROCAR file
12 DOSCAR and lm decomposed PROCAR file + phase factors

Exchange correlation treatment:

  • GGA = – # GGA type
GGA meaning
91 Perdew-Wang 91
PE Perdew-Burke-Ernzerhof (standard PBE)
RP revised Perdew-Burke-Ernzerhof (rPBE)
AM AM05
PS PBEsol
  • LHFCALC = F ## Hartree Fock is set to
  • LHFONE = F Hartree Fock one center treatment
  • AEXX = 0.0000 # exact exchange contribution

Linear response parameters

  • LEPSILON= F # determine dielectric tensor

  • LRPA = F # only Hartree local field effects (RPA)

  • ORBITALMAG= F switch on orbital magnetization
  • LCHIMAG = F perturbation theory with respect to B field

An example of the INCAR file for structural optimization

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System = Structural optimization
PREC   = Accurate
ISTART = 0
ICHARG =2
ENCUT  = 500
EDIFF  = 1e-5
EDIFFG = -0.001
IBRION = 2
NSW    =100
ISIF   = 3
ISMEAR = 0;
SIGMA  = 0.05
LCHARG = F
LWAVE  = F
NPAR   = 4
LREAL  = F

An example of the INCAR file for Self-Consistent Field (SCF) calculation

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System = SCF
PREC   = Accurate
ISTART = 0
ICHARG = 2
ENCUT  = 500
EDIFF  = 1e-5
EDIFFG = -0.001
IBRION = -1
NSW    = 0
ISIF   = 2
ISMEAR = 0
SIGMA  = 0.05
LCHARG = T
LWAVE  = T
NPAR   = 4

An example of the INCAR file for ab initio molecular dynamics (AIMD) calculation with NVT ensemble

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SYSTEM = AIMD
EDIFF  = 1E-4
ISYM   = 0
ENCUT  = 500
LREAL  = A
PREC   = N
ISMEAR = 0
SIGMA  = 0.05
IBRION = 0
NSW    = 10000
LCHARG = .FALSE.
LWAVE  = .FALSE.
SMASS  = 3
NBLOCK = 1
KBLOCK = 50
POTIM  = 1
APACO  = 10
NPACO  = 200
TEBEG  = 300
TEEND  = 300
NPAR   = 4

References

[1] https://cms.mpi.univie.ac.at/vasp/guide/node91.html
[2] https://icme.hpc.msstate.edu/mediawiki/images/d/d2/LS14_VASP.pdf
[3] https://www.nersc.gov/assets/Uploads/VASP-tutorial-SurfaceScience.pdf
[4] https://cms.mpi.univie.ac.at/wiki/index.php/Category:Examples