Test Suite for VASP

A set of calculations to validate your VASP installation

Description

A collection of VASP calculations that can be used with the beetest program to validate a VASP installation. There are three test suites:

  • quick: a small test suite with simple calculations that completes quickly
  • geoopt: various kinds of geometry optimization of Si cell
  • production: assorted troublesome production jobs

The actual test calculations may be found in the subfolder Tests/, while the data extraction scripts are stored in Scripts/. The test suite definition with e.g. test cases and reference data is in the file “beetest.xml”.

Version history

Version 2

  • Updated calculations to use the latest PBE POTCARs (released in April 2012)
  • Included more robust checks of POTCAR files used.
  • Removed some redundant test cases.

Version 1

  • Initial release.

Requirements

  • Python 2.6+
  • beetest 0.5+
  • Unix-like environment

How to install

Download version 2 or the old version 1. Version 2 employs the latest POTCAR files released in April 2012, so it should be easier to install. Please note that I cannot distribute the actual POTCAR files in the above files, as they are part of VASP and licensed. I have included a script to assemble them, see below.

  1. Download the compressed archive.
  2. Copy/extract the vasptest folder to a suitable place, if necessary.
  3. Locate the path to your VASP POTCAR library (the folder than contains the subdirectories for each atomic species).

  4. Run the script build-potcar.sh with the path to the POTCAR library as argument. E.g.:

    source build-potcar.sh /opt/vasp/POTCARS/potpaw_PBE.52

This script assembles the POTCAR files used in the test suite and copies them to the correct test cases.

How to use

Cd to the directory containing the VASP test suite. The file “beetest.xml” should be in the current working directory.

For serial VASP run:

beetest /path/to/vasp

For parallel VASP, run e.g.:

beetest "mpirun -n 8 /path/to/vasp"

There are some special flags that can be used with beetest command.

beetest -k -v "mpirun -n 8 /path/to/vasp"

This will keep running the tests even if one fails (“-k”), otherwise, beetest stops directly. Verbose flag (“-v”) shows more output during test run, especially stdout. It is possible to run only a specified test suite by using the “-s” flag. Below, we run the test suite called “quick”.

beetest -k -s quick "mpirun -n 8 /path/to/vasp"

If no executable is specified at all, a “dry run” will be performed and any existing output files in Tests/ will be examined again. Effectively, this is “print results of last run”.

beetest -s quick

More information about the beetest command is available here.

Test cases

There are currently 3 test suites, totaling 14 test cases. The tests are intended to be run with the commonly used -DNGZhalf/-DNGXhalf-compiled version of VASP. In theory, the “full” version of VASP with complex-to-complex FFTs should give identical output, but small differences have been observed.

Quick suite

  • Fe in bcc structure (spin-polarized)
  • Cu in fcc structure (no spin)
  • Si in cubic diamond structure
  • TiO2 in rutile structure

These are quick calculations of simple periodic systems with high symmetry. All these should pass in well-behaved installations. To ensure that these are sane calculations, the results have also been cross-checked against previously published results in the literature, e.g. it is reasonable to expect a magnetic moment of 2.21 with DFT for the included structure of Fe(bcc).

I would like to thank Cecilia Århammar and Biplab Sanyal from the division of materials theory in Uppsala for help with collecting data for this test suite.

Geoopt suite

Performs several kinds of geometry optimizations on Si (cubic diamond).

  • Optimize direct coordinates only
  • Only volume relaxation
  • Only cell shape relaxation
  • Everything, all degrees of freedom.
  • Optimize direct coordinates using conjugate gradient algorithm.

Production suite

A collection of more realistic calculations, which are also longer running. It takes about 3-4 hours to complete in serial mode on a modern CPU. Many of the test cases have displayed problems with different compilations of VASP. Some simple parameter checks are performed to ensure that results are invariant to e.g. changes in NPAR. Hopefully (?), this collection will grow over time.

  • Mg2Mo6S8 (16 ions / 60 bands / 32 kpts) NPAR = 2
  • PbO2 (12 ions / 68 bands / 27 kpts)
  • SO3 molecule surrounded by vacuum (gamma point only)
  • Li2FeSiO4 (64 ions / 233 bands / gamma point)
  • CeO2 (108 ions / 528 bands / gamma point)

What is lacking in the test suite

This test suite is ongoing work, the following types of calculations should probably be included in the future for better coverage:

  • Molecular dynamics
  • Non-collinear/SO calculations
  • GW
  • Hybrid functionals
  • Dedicated density of state / band structure calculations