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All parameters (or at least most)

Here is a short overview of all parameters currently supported. Parameters which are used frequently are emphasized.

NGX, NGY, NGZ FFT mesh for orbitals (Sec. 6.3,6.11)
NGXF,NGYF,NGZF FFT mesh for charges (Sec. 6.3,6.11)
NBANDS number of bands included in the calculation (Sec. 6.5)
NBLK blocking for some BLAS calls (Sec. 6.6)
SYSTEM name of System
NWRITE verbosity write-flag (how much is written)
ISTART startjob: 0-new 1-cont 2-samecut
ICHARG charge: 1-file 2-atom 10-const
ISPIN spin polarized calculation (2-yes 1-no)
MAGMOM initial mag moment / atom
INIWAV initial electr wf. : 0-lowe 1-rand
ENCUT energy cutoff in eV
PREC precession: medium, high or low
PREC VASP.4.5 also: normal, accurate
NELM, NELMIN and NELMDL nr. of electronic steps
EDIFF stopping-criterion for electronic upd.
EDIFFG stopping-criterion for ionic upd.
NSW number of steps for ionic upd.
NBLOCK and KBLOCK inner block; outer block
IBRION ionic relaxation: 0-MD 1-quasi-New 2-CG
ISIF calculate stress and what to relax
IWAVPR prediction of wf.: 0-non 1-charg 2-wave 3-comb
ISYM symmetry: 0-nonsym 1-usesym
SYMPREC precession in symmetry routines
LCORR Harris-correction to forces
POTIM time-step for ion-motion (fs)
TEBEG, TEEND temperature during run
SMASS Nose mass-parameter (am)
NPACO and APACO distance and nr. of slots for P.C.
POMASS mass of ions in am
ZVAL ionic valence
RWIGS Wigner-Seitz radii
NELECT total number of electrons
NUPDOWN fix spin moment to specified value
EMIN, EMAX energy-range for DOSCAR file
ISMEAR part. occupancies: -5 Blöchl -4-tet -1-fermi 0-gaus >0 MP
SIGMA broadening in eV -4-tet -1-fermi 0-gaus
ALGO algorithm: Normal (Davidson) | Fast | Very_Fast (RMM-DIIS)
IALGO algorithm: use only 8 (CG) or 48 (RMM-DIIS)
LREAL non-local projectors in real space
ROPT number of grid points for non-local proj in real space
GGA xc-type: e.g. PE AM or 91
VOSKOWN use Vosko, Wilk, Nusair interpolation
DIPOL center of cell for dipol
AMIX, BMIX tags for mixing
WEIMIN, EBREAK, DEPER special control tags
TIME special control tag
LWAVE,LCHARG, LVTOT, LVHAR create WAVECAR/CHGCAR/LOCPOT
LELF create ELFCAR
LORBIT create PROOUT
NPAR parallelization over bands
LSCALAPACK switch off scaLAPACK
LSCALU switch of LU decomposition
LASYNC overlap communcation with calculations





next up previous contents index
Next: Frequently used settings in Up: The INCAR File Previous: The INCAR File   Contents   Index
N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at