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VASP the GUIDE

written by Georg Kresse, Martijn Marsman, and Jürgen Furthmüller
Computational Physics, Faculty of Physics, Universität Wien,
Sensengasse 8, A-1130 Wien, Austria

Vienna, December 6, 2012
This document can be retrieved from: http://cms.mpi.univie.ac.at/VASP/
Please check section 1 for new features

Introduction
Contents
Index
New features added
- VASP 4.6
- VASP 5.2.2: Release note
- VASP 5.2: Manual updates
VASP an introduction
- History of VASP
- Outline of the structure of the program
- Tutorial, first steps
  - diamond
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 various machines
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
  - Entering all k-points explicitly
  - Strings of k-points for bandstructure calculations
  - Automatic k-mesh generation
  - hexagonal lattices
- 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
  - Format:
- PRJCAR file
- makeparam utility
- Memory requirements
The INCAR File
- All parameters (or at least most)
- Frequently used settings in the INCAR file
  - Static calculations
  - Continuation of a calculation
  - Recommended minimum setup
  - Efficient relaxation from an unreasonable starting guess
  - Efficient relaxation from a pre-converged starting guess
  - Molecular dynamics
  - Making the calculations faster
- 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
  - IBRION=-1
  - IBRION=0
  - IBRION=1
  - IBRION=2
  - IBRION=3
  - IBRION=5 and IBRION=6
  - IBRION=7 and IBRION=8
  - IBRION=44
  - IBRION some general comments (ISIF, POTIM)
- 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
  - LMAXTAU
  - LMIXTAU
- 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
  - Initial dimer axis
  - Practical example
- Advanced MD techniques.
  - A brief overview of simulation methods
  - Performing the simulations
  - INCAR tags
  - Important files
  - Additional thermostats
  - Parrinello-Rahman dynamics
- 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
  - LBERRY, IGPAR, NPPSTR, DIPOL tags
  - LCALCPOL-tag: Macroscopic polarization (again)
  - EFIELD_PEAD-tag: Finite electric fields
  - LCALCEPS-tag: Macroscopic dielectric properties and Born effective charge tensors
  - LPEAD-tag and IPEAD-tag: Derivative of the orbitals w.r.t. the k-point
- Non-collinear calculations and spin orbit coupling
  - LNONCOLLINEAR-tag
  - LSORBIT-tag
- Constraining the direction of magnetic moments
- On site Coulomb interaction: L(S)DA+U
- Hartree-Fock (HF) type and hybrid functional calculations
  - Introduction: Hartree-Fock
  - LHFCALC-tag
  - Amount of exact/DFT exchange and correlation: AEXX, AGGAX, AGGAC and ALDAC tags
  - ENCUTFOCK: FFT grid in the Hartree-Fock related routines
  - PRECFOCK: FFT grid in the Hartree-Fock and GW related routines
  - LMAXFOCK (or old HFLMAXF )
  - LMAXFOCKAE
  - HFSCREEN and LTHOMAS
  - NKRED, NKREDX, NKREDY, NKREDZ and EVENONLY, ODDONLY
  - When NKRED should not be applied
  - Typical hybrid functional and Hartree-Fock calculations
- Optical properties and density functional perturbation theory (PT)
  - LOPTICS: frequency dependent dielectric matrix
  - CSHIFT: complex shift in Kramers-Kronig transformation
  - LNABLA: transversal gauge
  - LEPSILON: static dielectric matrix, ion-clamped piezoelectric tensor and the Born effective charges using density functional perturbation theory
  - LRPA: local field effects on the Hartree level (RPA)
  - Vibrational frequencies, relaxed-ion static dielectric tensor and relaxed-ion piezoelectric tensor
- Frequency dependent GW calculations
  - ALGO for response functions and GW calculations
  - LMAXFOCKAE
  - NOMEGA, NOMEGAR number of frequency points
  - LSPECTRAL: use the spectral method
  - OMEGAMAX, OMEGATL and CSHIFT
  - ENCUTGW energy cutoff for response function
  - ENCUTGWSOFT soft cutoff for Coulomb kernel
  - ODDONLYGW and EVENONLYGW and NKRED: reducing the -grid for the response functions
  - LSELFENERGY: the frequency dependent self energy
  - LWAVE: selfconsistent GW
  - Recipe for GW calculations
  - Recipe for partially selfconsistent GW calculations
  - Recipe for selfconsistent GW calculations
  - Caveats for selfconsistent quasiparticle GW calculations
  - Using the GW routines for the determination of frequency dependent dielectric matrix
  - scGW0 caveats
- ACFDT-RPA total energies
  - A general recipe to calculate ACFDT-RPA total energies
  - Possible tests and known issues
- MP2 calculations
- DFT-D2 method of Grimme
- vdW-DF functional of Langreth and Lundqvist et al.
- Electric Field Gradients
- Hyperfine Parameters
- Chemical Shifts
- k-point projection scheme
- 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
- 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
- Some guidelines to create transition metal PP
Important hints for programmers
FAQ
Bibliography
About this document ...

N.B. Requests for support are to be addressed to: vasp.materialphysik@univie.ac.at