VASP
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
Upcoming modulesystem change alert!
Due to large number of applications and their versions it is not practical to keep them explicitly listed at our wiki pages. Therefore an upgrade of modulefiles is underway. A feature of this upgrade will be the existence of default module for every application. This default choice does not need version number and it will load some (usually latest) version.
You can test the new version now by adding a line
source /cvmfs/software.metacentrum.cz/modulefiles/5.1.0/loadmodules
to your script before loading a module. Then, you can list all versions of vasp and load default version of vasp as
module avail vasp/ # list available modules module load vasp # load (default) module
If you wish to keep up to the current system, it is still possible. Simply list all modules by
module avail vasp
and choose explicit version you want to use. To run paralell program:
#environment initialisation
module add vasp53-mpi
mpirun vasp
Vad der Waals kernel usage
If you need to use Van der Waals kernel, you must copy the file into the directory where the computations will run (typically SCRACHDIR).
The file vdw_kernel.bindat is in the src directory.
module display vasp # search for PATH variable
# then go to the PATH directory and search for "src" (usu one level up)
# ls *bindat* - should list vdw_kernel.bindat fileDocumentation
On-line documentation is available.