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 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.
Note: MSI is allowed to host the software, but MSI cannot purchase a license. Each group must purchase their own license and each group member must be approved through the University of Vienna. Once you have purchased a license, please send verification of the license and user approval along with your request to become part of the VASP group and to access the program.
MSI can only add users to a VASP license if requested by the University of Vienna. Send email to the administrative contact at the University of Vienna.
You can find information about purchasing a VASP license and administrative contact information in the VASP FAQ.
To run this software interactively in a Linux environment run the commands:
module load vasp ulimit -s unlimited vasp
VASP requires four input files in order to execute. Create the following files and place them in a work directory:
- INCAR - Central input file that directs what computations are performed.
- POSCAR - File containing geometry information.
- KPOINTS - Generates and directs which k-points are used.
- POTCAR - Pseudopotentials and information about the atoms (mass, valence, etc.).
Sample input files are available to run a test job. More example files can be acquired from VASP's wiki, which may be more up to date. More specific information about VASP input files can be found in the User Guide.
An example PBS script for submitting VASP jobs to the queue is shown below.
#!/bin/bash -l #PBS -l walltime=01:00:00 #PBS -l pmem=1GB #PBS -l nodes=3:ppn=8 cd $PBS_O_WORKDIR module load vasp ulimit -s unlimited mpirun -np 24 -hostfile $PBS_NODEFILE `which vasp`