Contents

• Contents
• New features added
  • VASP.4.4 (for users upgrading from VASP.4.3)
  • VASP 4.4.4 and VASP.4.4.5
  • VASP 4.5
  • VASP 4.6
  • VASP 5
• VASP an introduction
  • History of VASP
  • Outline of the structure of the program
  • Tutorial, first steps
• The installation of VASP
  • How to obtain the VASP package
  • Installation of VASP
  • Compiling and maintaining VASP
  • Updating VASP
  • Pre-compiler flags overview, parallel version and Gamma point only version
  • Compiling VASP.4.X, f90 compilers
  • Performance optimisation of VASP
  • Performance profile of some machines, buyers guide
  • Performance of serial code
  • Performance of parallel code on T3D
• Parallelization of VASP.4
  • Fortan 90 and VASP
  • Most important Structures and types in VASP.4.2
  • Parallelization of VASP.4.x
  • Files in parallel version and serial version
  • Restrictions in VASP.4.X and restrictions due to parallelization
• Files used by VASP
  • INCAR file
  • STOPCAR file
  • stdout, and OSZICAR-file
  • POTCAR file
  • KPOINTS file
  • IBZKPT file
  • POSCAR file
  • CONTCAR file
  • EXHCAR file
  • CHGCAR file
  • CHG file
  • WAVECAR file
  • TMPCAR file
  • EIGENVALUE file
  • DOSCAR file
  • PROCAR file
  • PCDAT file
  • XDATCAR file
  • LOCPOT file
  • ELFCAR file
  • PROOUT file
  • makeparam utility
  • Memory requirements
• 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
  • Algorithms used in VASP to calculate the electronic groundstate
  • Wrap-around errors -- convolutions
  • Non-selfconsistent Harris-Foulkes functional
  • Partial occupancies, different methods
  • Forces
  • Volume vs. energy, volume relaxations, Pulay Stress
• The most important parameters, source of errors
  • Number of bands NBANDS
  • High quality quantitative versus qualitative calculations
  • What kind of ``technical'' errors do exist, overview
  • Energy cut-off ENCUT, and FFT-mesh
  • When to set ENCUT (and ENAUG) by hand
  • Number of k-points, and method for smearing
• Examples
  • Simple bulk calculations
  • Bulk calculations with internal parameters
  • Accurate DOS and Band-structure calculations
  • Atoms
  • Determining the groundstate energ of atoms
  • Dimers
  • Molecular -- Dynamics
  • Simulated annealing
  • Relaxation
  • Surface calculations
  • Lattice dynamics, via the force constant approach
• Pseudopotentials supplied with the VASP package
  • Two versions of PP, which one should be used
  • The PAW potentials
• 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
  • PSOUT file
  • FOUROUT file
  • DDE file
• General recommendations for the PSCTR files
• Example PSCTR files
  • Potassium pseudopotential
  • Vanadium pseudopotential
  • Palladium pseudopotential
  • Carbon pseudopotential
  • Hydrogen pseudopotential
• Important hints for programmers
• FAQ
• Bibliography