The VASP Manual

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.

The VASP workshop

In 2003 we organized a VASP workshop. 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.

Lectures

Introduction to Computational Materials

Introduction to DFT

Pseudopotentials I

Pseudopotentials II

Sampling the Brillouin zone

Ionic relaxation methods

Electronic relaxation methods

Computational Platforms

Accuracy and Validation of results

Pseudopotential Data Base

DFT in depth

Unpaired electrons in DFT

Exercises

Hands-on session 1,Example files

Hands-on session 2,Example files

Hands-on session 3,Example files

Hands-on session 4,Example files

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Howto's

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

• GW 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.

Additionally, some features of VASP require

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Output

The main output file of VASP is the OUTCAR file.

The OSZICAR file ...

CONTCAR

CHGCAR

WAVECAR

DOSCAR

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