The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.
Once obtained, it is necessary to send us a list of authorized users and their IDs for which you need this access. Please, use only our ticketing system. We are responsible for verifying your licences, and as such, you will be allowed to use VASP in our enviroment only after the sucessful verification.
For the current list of installed versions, use:
ml av vasp
To learn how to submit a job, please refer to the Job Submission and Execution part of this documentation.
VASP uses a Message Passing Interface to distribute the workload, and as such can be run via the
mpirun command, such as
Starting from version 6.3.1, we compile VASP with HDF5 support.
VASP can be ran using several different binaries, each being compiled for a specific purpose, for example:
vasp_stdis the standard VASP binary for regular jobs
vasp_nclmust be used when running non-collinear (spin-orbit coupling) jobs
vasp_gamis optimized for calculations at the Gamma point
GPU-enabled modules are denoted by their CUDA version's suffix.
Tutorials and Examples¶
VASP wiki also contains all the necessary information about the input and output files, tags, algorithms, and much more.
- VASP documentation containing all the necesary links, including to the VASP wiki, VASP workshop lectures resources, and other
- VASP wiki is the resource for questions regarding anything VASP-related
- VASP forum to look up & ask questions
- how to cite VASP
- Google :)