VASP

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Description

VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. These techniques avoid all problems occurring in the original Car-Parrinello method.

License

MetaCentrum does not own a licence for all users. According to the VASP licence agreement we can make VASP available to every research group or institution, which proves the licence ownership. Please send us an email address that is registered by the VASP developers and we will make the necessary steps to make the application available to you in the corresponding version. Vasp-utils is without registration, but its use should be cited.

Vasp utils

Module vasp-utils is file of helping scripts, which can be used for calculations using VASP. Its use is "paid" by citation.

Usage

module avail vasp/ # list available modules
module load vasp   # load (default) module

To run paralell program:

#environment initialisation 
lamboot
cd ...
mpirun C vasp
... #also more runs ("C" means run in all allocated processors)

# environment cleaning
lamhalt

Documentation

On-line documentation is available.

Homepage

URL: http://cms.mpi.univie.ac.at/vasp/