The VASP Manual: Difference between revisions

From VASP Wiki
Line 83: Line 83:
| [[:Category:Transition States| Transition States]]||
| [[:Category:Transition States| Transition States]]||
|-
|-
| [[:Category:Technical Implementation| Technical Implementation]]|| Parallelization, etc.
| [[:Category:Technical Implementation| Technical Implementation]]|| Parallelization, GPU, etc.
|-
|-
| [[:Category:Theory| Theoretical Background]]|| Important relations covering DFT, PAW, etc.
| [[:Category:Theory| Theoretical Background]]|| Important relations covering DFT, PAW, etc.

Revision as of 11:54, 27 February 2019

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

Electronic Minimization PAW, Mixing, etc.
XC Functionals LDA, GGA, metaGGA, Hybrids, vdW functionals, etc.
Hybrid Functionals Hybrid-DFT methods, Hartree-Fock method, etc.
Structural Optimization Ionic Mimimization Methods, etc.
Lattice Vibrations
Molecular Dynamics
Dielectric Properties Static and frequendy dependent dielectric properties, Berry phases, Spectroscopy (UV, VIS, X-ray), etc.
Linear response
NMR
Many-Body Perturbation Theory ACFDT, BSE, GW, etc.
Magnetism
Surfaces
Defects
Molecules
Transition States
Technical Implementation Parallelization, GPU, etc.
Theoretical Background Important relations covering DFT, PAW, etc.

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.


Back to the top