Difference between revisions of "VASP"
Moskalenko (talk | contribs) |
Moskalenko (talk | contribs) |
||
Line 3: | Line 3: | ||
|{{#vardefine:app|VASP}} | |{{#vardefine:app|VASP}} | ||
|{{#vardefine:url|http://www.vasp.at}} | |{{#vardefine:url|http://www.vasp.at}} | ||
− | |{{#vardefine:exe|}} <!--Present manual instructions for running the software --> | + | |{{#vardefine:exe|1}} <!--Present manual instructions for running the software --> |
|{{#vardefine:conf|}} <!--Enable config wiki page link - {{#vardefine:conf|1}} = ON/conf|}} = OFF--> | |{{#vardefine:conf|}} <!--Enable config wiki page link - {{#vardefine:conf|1}} = ON/conf|}} = OFF--> | ||
|{{#vardefine:pbs|1}} <!--Enable PBS script wiki page link--> | |{{#vardefine:pbs|1}} <!--Enable PBS script wiki page link--> |
Revision as of 19:55, 19 September 2014
Description
VAMP/VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. The approach implemented in VAMP/VASP is based on a finite-temperature local-density approximation (with the free energy as variational quantity) and an exact evaluation of the instantaneous electronic ground state at each MD-step using efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all problems occurring in the original Car-Parrinello method which is based on the simultaneous integration of electronic and ionic equations of motion. The interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). Both techniques allow a considerable reduction of the necessary number of plane-waves per atom for transition metals and first row elements. Forces and stress can be easily calculated with VAMP/VASP and used to relax atoms into their instantaneous ground state.
Special Note:
VASP is licensed software and only available to properly licensed users.
Required Modules
Parallel
- intel/2013
- openmpi
- {{#lowercase:VASP}}
System Variables
- HPC_{{#uppercase:VASP}}_DIR - installation directory
- HPC_{{#uppercase:VASP}}_BIN - executable directory
- HPC_{{#uppercase:VASP}}_LIB - library directory
How To Run
Older VASP Documentation
Building VASP
See the VASP_make page for VASP Sample Makefile
PBS Script Examples
See the VASP_PBS page for VASP PBS script examples.