Home
 
Getting Started
 
Access Information
 
Code Development
 
Computing Resources
 
Running Jobs
 
Documentation and Training
 
Events
 
Careers at A*CRC
 
   
VASP  
 
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.

Official Homepage
      
Documentation
Users Manual
On-line User Guide

 
License Agreement and Citation Format
Citation Format 
Please remember to cite the following references when publishing results obtained with VASP:
  • G. Kresse and J. Hafner. Ab initio molecular dynamics for liquid metals. Phys. Rev. B, 47:558, 1993.
  • G. Kresse and J. Hafner. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys. Rev. B, 49:14251, 1994.
  • G. Kresse and J. Furthmüller. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mat. Sci., 6:15, 1996.
  • G. Kresse and J. Furthmüller. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B, 54:11169, 1996
How to Access the Program 
VASP is accessable by licensees only, please contact A*CRC if you want to use this package.
 
Availability
Servers Versions Paths Parallelization Methods
Fuji 4.6 /apps/VASP/46 MPI
5.2 /apps/VASP/52 MPI
       
Aurora 5.2 /apps/VASP/5.2 MPI
Axle 4.6 /apps/VASP/46 MPI
Using the Program
 
Additional Notes
 


Last Updated - 5th Oct 2011
 
     
Privacy Policy