| 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
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| Documentation |
Users Manual
On-line User Guide
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| 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
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| 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 |
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| Aurora |
5.2 |
/apps/VASP/5.2 |
MPI |
| Axle |
4.6 |
/apps/VASP/46 |
MPI |
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| Using the Program |
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| Additional Notes |
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