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The INCAR File
The INCAR file for a Copper surface calculation.
INCAR is the central input file of VASP. It determines
'what to do and how to do it', and can contain a relatively large number of
parameters. Most of these parameters have convenient defaults, and a user
unaware of their meaning should not change any of the default values.
Be very careful in dealing with the INCAR file, it is the main source
of errors and false results!
The INCAR file is a tagged format-free ASCII file: Each line consists of a tag
(i.e. a string) the equation sign '=' and a number of values. It is possible to
give several parameter-value pairs ( tag = values )
on a single line, if each of these pairs are separated by a semicolon ';'.
If a line ends with a backslash the next line is considered as a
Comments are normally preceded by the number sign '#', but in most cases
comments can be append to a parameter-value pair without the '#'.
In this case semicolons should be avoided within the comment.
The following sections will describe the parameters given in the INCAR file.
Especially the initialization of all things might
be a little bit complicated, please read the section 6.2
carefully; it gives some hints how the initialization parameters
interact, and how they might be used together.
- All parameters (or at least most)
- Frequently used settings in the INCAR file
- NGX, NGY, NGZ and NGXF, NGYF, NGZF-tags
- KSPACING-tag and KGAMMA-tag
- NELM, NELMIN and NELMDL-tag
- NBLOCK and KBLOCK-tag
- IBRION-tag, NFREE-tag
- ISYM-tag and SYMPREC-tag
- TEBEG and TEEND-tag
- NPACO and APACO-tag
- POMASS, ZVAL
- EMIN, EMAX, NEDOS tag
- ISMEAR, SIGMA, FERWE, FERDO SMEARINGS tag
- LREAL-tag (and ROPT-tag)
- DIPOL-tag (VASP.3.2 only)
- IALGO, and LDIAG-tag
- NSIM - tag
- Mixing-tags:IMIX, INIMIX, MAXMIX, AMIX, BMIX, AMIX_MAG, BMIX_MAG, AMIN, MIXPRE, WC
- WEIMIN, EBREAK, DEPER -tags
- LWAVE-tag, LCHARG-tag
- LVTOT-tag, and core level shifts
- ICORELEVEL-tag, and core level shifts
- Parallelisation: NPAR, NCORE, LPLANE, and the KPAR-tag
- LscaLAPACK-tag and LscaLU-tag
- Elastic band method
- Improved dimer method
- Advanced MD techniques.
- PAW control tags
- Monopole, Dipole and Quadrupole corrections: NELECT, IDIPOL, DIPOL, LMONO, LDIPOL, EPSILON
- Dipole corrections for defects in solids
- Band decomposed chargedensity (parameters)
- Berry phase calculations and finite electric fields
- Non-collinear calculations and spin orbit coupling
- Constraining the direction of magnetic moments
- On site Coulomb interaction: L(S)DA+U
- Hartree-Fock (HF) type and hybrid functional calculations
- Optical properties and density functional perturbation theory (PT)
- Frequency dependent GW calculations
- BSE Bethe-Salpeter calculations
- ACFDT-RPA total energies
- MP2 calculations
- IVDW, approximate vdW correction methods
- vdW-DF functional of Langreth and Lundqvist et al.
- Electric Field Gradients
- Hyperfine Parameters
- Chemical Shifts
- k-point projection scheme
- Interface pinning
- Not enough memory, what to do
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