Next: Introduction
Contents
VASP the GUIDE
written by Georg Kresse and Jürgen Furthmüller
Institut für Materialphysik,
Universität Wien,
Sensengasse 8, A-1130 Wien, Austria
Vienna, March 1, 2007
- Introduction
- Contents
- New features added
- VASP an introduction
- The installation of VASP
- Parallelization of VASP.4
- Files used by VASP
- The INCAR File
- All parameters (or at least most)
- Frequently used settings in the INCAR file
- NGX, NGY, NGZ and NGXF, NGYF, NGZF-tags
- NBANDS-tag
- NBLK-tag
- SYSTEM-tag
- NWRITE-tag
- ENCUT-tag
- ENAUG-tag
- PREC-tag
- ISPIN-tag
- MAGMOM-tag
- ISTART-tag
- ICHARG-tag
- INIWAV-tag
- NELM,NELMIN and NELMDL-tag
- EDIFF-tag
- EDIFFG-tag
- NSW-tag
- NBLOCK and KBLOCK-tag
- IBRION-tag, NFREE-tag
- POTIM-tag
- ISIF-tag
- PSTRESS-tag
- IWAVPR-tag
- ISYM-tag and SYMPREC-tag
- LCORR-tag
- TEBEG, TEEND-tag
- SMASS-tag
- NPACO and APACO-tag
- POMASS, ZVAL
- RWIGS
- LORBIT
- NELECT
- NUPDOWN
- EMIN, EMAX, NEDOS tag
- ISMEAR, SIGMA, FERWE, FERDO tag
- LREAL-tag (and ROPT-tag)
- GGA-tag
- VOSKOWN-tag
- DIPOL-tag (VASP.3.2 only)
- ALGO-tag
- IALGO, and LDIAG-tag
- NSIM - tag
- Mixing-tags
- WEIMIN, EBREAK, DEPER -tags
- TIME-tag
- LWAVE,LCHARG
- LVTOT-tag, and core level shifts
- LELF
- Parallelisation: NPAR switch, and LPLANE switch
- LASYNC
- LscaLAPACK, LscaLU
- Elastic band method
- PAW control tags
- Monopole, Dipole and Quadrupole corrections
- Dipole corrections for defects in solids
- Band decomposed chargedensity ( parameters)
- Berry phase calculations
- Non-collinear calculations and spin orbit coupling
- Constraining the direction of magnetic moments
- On site Coulomb interaction: L(S)DA+U
- HF type calculations
- Optical properties and density functional perturbation theory (PT)
- Frequency dependent GW calculations
- Not enough memory, what to do
- Theoretical Background
- The most important parameters, source of errors
- Examples
- Pseudopotentials supplied with the VASP package
- The pseudopotential generation package
- V_RHFIN, V_RHFOUT V_TABIN AND V_TABOUT file
- PSCTR
- Default energy cutoff
- TAGS for the rhfsps program
- TAGS for the fourpot3 program
- ICORE, RCLOC tags
- MD, NFFT tags
- NQL, DELQL tags
- NQNL, NQNNL, DELQNL tags
- RWIGS, NE, EFORM, ETO tags
- RMAX, RDEP, QCUT, QGAM tags
- PSOUT file
- FOUROUT file
- DDE file
- General recommendations for the PSCTR files
- Example PSCTR files
- Important hints for programmers
- FAQ
- Bibliography
- About this document ...
Georg Kresse
2007-03-01
-grid for
the response functions
W
--
method of Methfessel and Paxton
-elements
-elements, excluding first row