VASP
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 Notes:
VASP is a licensed software and only available to properly licensed users.
Required Modules
Parallel
- intel
- openmpi
- {{#lowercase:VASP}}
System Variables
- HPC_{{#uppercase:VASP}}_DIR - installation directory
- HPC_{{#uppercase:VASP}}_BIN - executable directory
- HPC_{{#uppercase:VASP}}_LIB - library directory
Building VASP
See the VASP_make page for VASP Sample Makefile
PBS Script Examples
See the VASP_PBS page for VASP PBS script examples.