The VASP Manual

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Revision as of 14:06, 20 February 2019 by Karsai (talk | contribs)

Getting started

1) How to Install VASP First install VASP.
2) Test Suite and Benchmarks Next validate your installation with the test suit and benchmarks.
3) Workshops The collection of workshops is a good place for the introduction to the basics of VASP.
4) Lectures The collection of lectures is a good place to start as well.
5) Tutorials and Examples The collection of tutorials and examples is a good place to learn the usage of VASP.

Input

As a minimal setup, VASP requires the user to prepare the following input files:

INCAR, KPOINTS, POSCAR, and POTCAR.

If present (in the directory where the calculation runs) the following output files of previous runs may be read as restart information:

CHGCAR and/or WAVECAR.

If present (in the directory where the calculation runs) the following file leads to a "soft" stop of the calculation:

STOPCAR.

Some specific features of VASP require additional output files from previous runs to be present:

Output

The main output file of VASP is the OUTCAR file.

The OSZICAR file ...

CHGCAR WAVECAR CHG WAVEDER
CONTCAR XDATCAR EIGENVAL IBZKPT
DOSCAR PROCAR PROOUT PCDAT
ELFCAR PARCHG LOCPOT TMPCAR
vasprun.xml Wxxxx.tmp WFULLxxxx.tmp BSEFATBAND

Features

Theoretical Background Important relations covering DFT, PAW, etc.
Electronic Minimization PAW, Mixing, etc.
XC Functionals
Hybrid Functionals
Structural Optimization
Lattice Vibrations
Molecular Dynamics
Dielectric Properties
Linear Response
NMR
Many-Body Perturbation Theory
Magnetism
Surfaces
Defects
Molecules

Visualisation and Postprocessing

Here we can link to postprocessing programs and script, visualization tools, etc etc.

Support

If you have questions or run into trouble, please have a look and/or post a question at the VASP forum.

Requests for support from the VASP group are to be directed WITHOUT EXCEPTION to the official VASP email address: vasp.materialphysik@univie.ac.at.

Please note: we offer support on a courtesy base only, not as a contractual service.


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