- General Information
- Usage on Vilje
- Test case
- Further Information
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The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
Usage on Vilje
Load the intelcomp, mpt, and vasp modules to use VASP on Vilje, i.e.:
The VASP installation on Vilje contain different versions for different job types, including executables with the VTST code built into VASP:
|Executable||Executable inc. VTST||Description|
||default version, softlink to
||charge density reduced in
||Γ-point only (
||molecular dynamics package of Tomas Bucko (
The following pseudopotential archives can be found in the
lib subdirectory of the vasp installation:
Unpack the appropriate archive in your home directory, e.g.
Sample VASP Job Script
The examples included in this test case are described in the Hands-on Session 1 (PDF) lecture notes on the VASP Documentattion page. The example files referred to in the notes are all included in the tar archive below.
Unpack the test case files
nn1234kwith your project account number in the
vasp.pbsjob script, and specify the name of the example case to run (i.e. one of the subdirectories included in the test case). E.g.
Submit the job to the queuing system
The resulting output files are located in the