Contents

• 1 New features added
  • 1.1 VASP 3.1
  • 1.2 VASP 3.2
  • 1.3 VASP 4.2
  • 1.4 VASP 4.3
  • 1.5 VASP 4.4
• 2 VASP an introduction
  • 2.1 History of VASP
  • 2.2 Outline of the structure of the program
  • 2.3 Tutorial, first steps
    • 2.3.1 diamant
• 3 The installation of VASP/VAMP
  • 3.1 How to obtain the VASP package
  • 3.2 The installation of VASP/VAMP
  • 3.3 Compiling and maintaining VASP/VAMP
  • 3.4 Updating VASP/VAMP
    • 3.4.1 Incremental update of VASP/VAMP
    • 3.4.2 Full update of VASP/VAMP
  • 3.5 Precompiler flags, file overview
    • 3.5.1 single_precission (single_BLAS for vasp.4)
    • 3.5.2 vector
    • 3.5.3 essl
    • 3.5.4 NOZTRMM
    • 3.5.5 REAL_to_DBLE (VASP.3.X only)
    • 3.5.6 NGXhalf, NGZhalf
    • 3.5.7 wNGXhalf, wNGZhalf
    • 3.5.8 debug
    • 3.5.9 noSTOPCAR
    • 3.5.10 F90_T3D
    • 3.5.11 MPI
    • 3.5.12 MPI_CHAIN
    • 3.5.13 T3D_SMA
    • 3.5.14 scaLAPACK
    • 3.5.15 CRAY_MPP
    • 3.5.16 MY_TINY
  • 3.6 Compiling vasp.4, f90 compilers
  • 3.7 Performance optimization of VASP
  • 3.8 Style guide for VASP.4
  • 3.9 Performance profile of some machines
  • 3.10 Performance of serial code
  • 3.11 Performance of parallel code on T3D
• 4 Parallelization of vasp.4
  • 4.1 Fortan 90 and VASP
  • 4.2 Most important Structures and types in vasp.4.2
  • 4.3 Parallelization of vasp.4.x
  • 4.4 Files in parallel version and serial version
  • 4.5 Restrictions in vasp.4.X and restrictions due to parallelization
• 5 Files used by VASP
  • 5.1 INCAR file
  • 5.2 STOPCAR file
  • 5.3 stdout, and OSZICAR-file
  • 5.4 POTCAR file
  • 5.5 KPOINTS file
    • 5.5.1 Entering all k-points explicitly
    • 5.5.2 Automatic k-mesh generation
  • 5.6 IBZKPT file
  • 5.7 POSCAR file
  • 5.8 CONTCAR file
  • 5.9 EXHCAR file
  • 5.10 CHGCAR file
  • 5.11 CHG file
  • 5.12 WAVECAR file
  • 5.13 TMPCAR file
  • 5.14 EIGENVALUE file
  • 5.15 DOSCAR file
  • 5.16 PROCAR file
  • 5.17 PCDAT file
  • 5.18 XDATCAR file
  • 5.19 LOCPOT file
  • 5.20 ELFCAR file
  • 5.21 PROOUT file
• 6 The param.inc file
  • 6.1 makeparam utility
  • 6.2 NGX,Y,Z and NG(X,Y,Z)F parameters
  • 6.3 NBANDS parameter
  • 6.4 NTYPD, NIOND, NKDIM parameters
  • 6.5 NBLK, MCPU parameter
  • 6.6 NRPLWV, NPLINI parameter
  • 6.7 LDIM, LMDIM, LDIM2, LMYDIM parameter
  • 6.8 IRECIP, IRMAX, IRDMAX parameter
  • 6.9 IALLD parameter
  • 6.10 IRMMD parameter
  • 6.11 NEMPTY parameter
  • 6.12 ISPIND parameter
  • 6.13 IGRAD parameter
  • 6.14 Which parameters are important
  • 6.15 Memory requirements
• 7 The INCAR File
  • 7.1 All parameters
  • 7.2 NGX, NGY, NGZ, NGXF, NGYF, NGZF, NBANDS, NEDOS, NBLK
  • 7.3 SYSTEM-tag
  • 7.4 NWRITE-tag
  • 7.5 ENCUT-tag
  • 7.6 ENAUG-tag
  • 7.7 PREC-tag
  • 7.8 ISPIN-tag
  • 7.9 MAGMOM-tag
  • 7.10 ISTART-tag
  • 7.11 ICHARG-tag
  • 7.12 INIWAV-tag
  • 7.13 NELM,NELMIN and NELMDL-tag
  • 7.14 EDIFF-tag
  • 7.15 What combinations are useful, for initialization
  • 7.16 EDIFFG-tag
  • 7.17 NSW-tag
  • 7.18 NBLOCK and KBLOCK-tag
  • 7.19 IBRION-tag, NFREE-tag
  • 7.20 POTIM-tag
  • 7.21 ISIF-tag
  • 7.22 PSTRESS-tag
  • 7.23 IWAVPR-tag
  • 7.24 ISYM-tag
  • 7.25 LCORR-tag
  • 7.26 TEBEG, TEEND-tag
  • 7.27 SMASS-tag
  • 7.28 NPACO and APACO-tag
  • 7.29 POMASS, ZVAL, RWIGS-tag
  • 7.30 NELECT
  • 7.31 NUPDOWN
  • 7.32 EMIN, EMAX tag
  • 7.33 ISMEAR, SIGMA tag
  • 7.34 LREAL-tag (and ROPT-tag)
  • 7.35 GGA-tag
  • 7.36 VOSKOWN-tag
  • 7.37 DIPOL-tag (VASP.3.2 only)
  • 7.38 IALGO, and LDIAG-tag
  • 7.39 NSIM - tag
  • 7.40 Mixing-tags
  • 7.41 WEIMIN, EBREAK, DEPER-tags
  • 7.42 TIME-tag
  • 7.43 LWAVE,LCHARG and LVTOT-tags
  • 7.44 LELF
  • 7.45 LORBIT
• 8 Special switches for vasp.4 (some are only important for the parallel version)
  • 8.1 NPAR switch, and LPLANE switch
  • 8.2 Not enough memory, what to do
  • 8.3 Elastic band method
  • 8.4 LscaLAPACK
  • 8.5 PAW control tags
  • 8.6 Monopole, Dipole and Quadrupole corrections
  • 8.7 Dipole corrections for defects in solids
  • 8.8 Band decomposed chargedensity (parameters)
• 9 Theoretical Background
  • 9.1 Algorithms used in VASP to calculate the electronic groundstate
    • 9.1.1 Preconditioning
    • 9.1.2 Simple Davidson-block iteration scheme
    • 9.1.3 Single band, steepest descent scheme
    • 9.1.4 Efficient single band eigenvalue-minimization
    • 9.1.5 Conjugate gradient optimization
    • 9.1.6 Residual minimization scheme, direct inversion in the iterative subspace (RMM-DIIS)
  • 9.2 Wrap-around errors - convolutions
  • 9.3 Non-selfconsistent Harris-Foulkes functional
  • 9.4 Partial occupancies, different methods
    • 9.4.1 Linear tetrahedron method
    • 9.4.2 Finite temperature approaches - smearing methods
    • 9.4.3 Improved functional form for f - method of Methfessel and Paxton
  • 9.5 Forces
  • 9.6 Volume vs. energy, volume relaxations, Pulay Stress
    • 9.6.1 How to calculate the Pulay stress
    • 9.6.2 Accurate bulk relaxations with internal parameters (one)
    • 9.6.3 Accurate bulk relaxations with internal parameters (two)
    • 9.6.4 FAQ: Why is my energy vs. volume plot jagged
• 10 The most important parameters, source of errors
  • 10.1 Number of bands NBANDS
  • 10.2 High quality quantitative versus qualitative calculations
  • 10.3 What kind of ``technical'' errors do exist, overview
  • 10.4 Energy cut-off ENCUT, and FFT-mesh
  • 10.5 When to set ENCUT (and ENAUG) by hand
  • 10.6 Number of k-points, and method for smearing
• 11 Examples
  • 11.1 Simple bulk calculations
  • 11.2 Bulk calculations with internal parameters
  • 11.3 Accurate DOS and Band-structure calculations
  • 11.4 Atoms
  • 11.5 Dimers
  • 11.6 Molecular - Dynamics
  • 11.7 Relaxation
  • 11.8 Surface calculations
    • 1. Step: Bulk calculation
    • 2. Step: FFT-meshes and k-points for surface calculation
    • 3. Step: Number of bulk and vacuum layers
  • 11.9 Frozen phonons
• 12 Pseudopotentials supplied with the VASP package
  • 12.1 Two versions of PP, which one should be used
• 13 The pseudopotential generation package
  • 13.1 V_RHFIN, V_RHFOUT V_TABIN AND V_TABOUT file
  • 13.2 PSCTR
  • 13.3 Default energy cutoff
  • 13.4 TAGS for the rhfsps program
    • 13.4.1 TITEL-tag
    • 13.4.2 NWRITE-tag
    • 13.4.3 LULTRA-tag
    • 13.4.4 RPACOR-tag
    • 13.4.5 IUNSCR-tag
    • 13.4.6 RCUT-tag
    • 13.4.7 RCORE-tag
    • 13.4.8 RWIGS-tag
    • 13.4.9 XLAMBDA, XM, HOCHN -tags
    • 13.4.10 QRYD, LCONT, NMAX1, NMAX2 parameters
    • 13.4.11 Description section of the PSCTR file
  • 13.5 TAGS for the fourpot3 program
    • 13.5.1 ICORE, RCLOC tags
    • 13.5.2 MD, NFFT tags
    • 13.5.3 NQL, DELQL tags
    • 13.5.4 NQNL, NQNNL, DELQNL tags
    • 13.5.5 RWIGS, NE, EFORM, ETO tags
    • 13.5.6 RMAX, RDEP, QCUT, QGAM tags
  • 13.6 PSOUT file
  • 13.7 FOUROUT file
  • 13.8 DDE file
• 14 General recommendations for the PSCTR files
• 15 Example PSCTR files
  • 15.1 Potassium pseudopotential
  • 15.2 Vanadium pseudopotential
  • 15.3 Palladium pseudopotential
  • 15.4 Carbon pseudopotential
  • 15.5 Hydrogen pseudopotential
• References
• About this document ...