Here is a short overview of all parameters currently supported. Parameters which are used frequently are emphasized.
NGX, NGY, NGZ | FFT mesh for wavefunctions (Sec. 6.3,6.10) |
NGXF,NGYF,NGZF | FFT mesh for charges (Sec. 6.3,6.10) |
NBANDS | number of bands included in the calculation (Sec. 6.4) |
NBLK | blocking for some BLAS calls (Sec. 6.5) |
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: PW PB LM 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 and LVTOT | 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 |