The VASP Manual

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Revision as of 15:58, 27 March 2011 by Mmars (talk | contribs)

About this manual

Absolute beginners should read the Getting started section and preferably work through the VASP workshop material that can be found in that particular section.

The Howto's can be viewed as sort of a FAQ list of questions "How do I perform ... calculations with VASP".

Users looking for information on particular input parameters/files should follow the links in the Input section, or directly go to: The list of INCAR tags and related articles.


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Getting started

This section should contain links to pages that deal with installation of VASP, and some getting started examples.

Installation and validation

How to install VASP and validate your installation by means of the VASP test suite and benchmarks.

The VASP workshop

In 2003 we organized a VASP workshop in Vienna. The lecture notes and examples from the handson sessions are highly recommended as place to start if you are a beginner and might also be useful if you are not.


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Howto's

Below you will find links to pages that present clearcut procedures describing how to do specific calculations:


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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 were the calculation runs) the following output files of previous runs may be read as restart information:

CHGCAR and/or WAVECAR.

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


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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
vasprun.xml

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Visualisation and Postprocessing

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


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Further reading and additional documentation

Here should place links to lectures and presentations and articles that concern VASP.


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