The VASP Manual: Difference between revisions
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*Users looking for information on particular input parameters/files should follow the links in the [[The VASP Manual#Input|Input]] section, or directly go to: [[:Category:INCAR|The list of '''INCAR''' tags and related articles]]. | *Users looking for information on particular input parameters/files should follow the links in the [[The VASP Manual#Input|Input]] section, or directly go to: [[:Category:INCAR|The list of '''INCAR''' tags and related articles]]. | ||
Revision as of 19:34, 27 March 2011
- Absolute beginners should start with 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.
Installation and validation
How to install VASP and validate your installation by means of the VASP test suite and benchmarks.
Getting started
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.
Alternatively (or additionally) you may follow this link to find some example calculations to get started with.
Howto's
Below you find links to pages that present clearcut procedures describing how to do specific calculations:
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:
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
Visualisation and Postprocessing
Here we can link to postprocessing programs and script, visualization tools, etc etc.
Further reading and additional documentation
Here should place links to lectures and presentations and articles that concern VASP.