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Index
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- 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
- KSPACING-tag and KGAMMA-tag
- 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 and TEEND-tag
- SMASS-tag
- NPACO and APACO-tag
- POMASS, ZVAL
- RWIGS
- LORBIT
- NELECT
- NUPDOWN
- EMIN, EMAX, NEDOS tag
- ISMEAR, SIGMA, FERWE, FERDO SMEARINGS tag
- LREAL-tag (and ROPT-tag)
- GGA-tag
- VOSKOWN-tag
- GGA_COMPAT-tag
- meta-GGAs
- LASPH-tag
- DIPOL-tag (VASP.3.2 only)
- ALGO-tag
- IALGO, and LDIAG-tag
- NSIM - tag
- Mixing-tags:IMIX, INIMIX, MAXMIX, AMIX, BMIX, AMIX_MAG, BMIX_MAG, AMIN, MIXPRE, WC
- WEIMIN, EBREAK, DEPER -tags
- TIME-tag
- LWAVE-tag, LCHARG-tag
- LVTOT-tag, and core level shifts
- LVHAR-tag
- LELF-tag
- ICORELEVEL-tag, and core level shifts
- Parallelisation: NPAR, NCORE, LPLANE, and the KPAR-tag
- LASYNC-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
and EFIELD
- 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
- Theoretical Background
- The most important parameters, source of errors
- Examples
- Pseudopotentials and PAW potentials supplied with the VASP package
- The pseudopotential generation package
- General recommendations for the PSCTR files
- Example PSCTR files
- Important hints for programmers
- FAQ
- Bibliography
- Index
N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at