Code: VASP
| Name | Vienna Ab-Initio Simulation Package (VASP) |
|---|---|
| Status | Installed version 4.6 with limited license (not available for general CAVS users. Please contact Dr.Seong-Gon Kim for more information). |
| Release Date | Installed on June 16, 2010. |
| Authors | VASP Group at University of Vienna (Austria) |
| Contact | VASP home page |
| License | It is not free software, and the source code is not freely distributed |
| Repository | VASP home page |
| Documentation | Tutorial: http://cms.mpi.univie.ac.at/vasp-workshop/slides/documentation.htm |
| Known problems | If you are at Mississippi State using VASP, first you will need to make sure the correct software is setup when you log on to the cluster. To do this, make sure the following lines are added to "/home/YOUR_USERNAME/.bashrc" above the line stating "# All non-interactive shells will exit on the next line." swsetup pbs:intel:openmpi |
Description: VASP is a package for performing ab-initio quantum-mechanical molecular dynamics (MD) based on density functional theory (DFT) using pseudopotentials and a plane wave basis set. The approach implemented in VASP is based on a local-density approximation and an exact evaluation of the instantaneous electronic ground state that use efficient matrix diagonalization schemes and an efficient Pulay mixing. These techniques avoid all previous 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) or the generalised gradient approximation (GGA). All 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 calculated with VASP and used to relax atoms into their instantaneous groundstate.
To report bugs, problems or to make comments please use the discussion tab above.
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Getting started for new users(c.f. general information on the material models at the electronic scale) The VASP input decks and a step-by-step Tutorial on how to use them to run VASP simulations can be viewed in a web-browser by clicking on the name of each of the files below. A presentation of a hands on session of VASP done by Laalitha Liyanage [1] can be viewed here. Input files required to run VASP(by Amitava Moitra) You need four files to run VASP
How to run VASP(by Amitava Moitra, W.B. Lawrimore II) Sample Run with Aluminum[Description: Energy volume curve for Aluminum in fcc structure.] Another example: Generating a Volume-Energy CurveMore information is available at internal CAVS pages VASP UtilitiesProvided by Jeff Houze (jhouze@cavs.msstate.edu) DescriptionHere is a small collection of vasp related scripts I routinely use.
“VASP_posview POSCAR” will call convert the POSCAR to a pdb file that is opened with rasmol. VASP_posview, rasmol, rasmol_colors, and pos2pdb.py are used in conjuction to quickly visualize a VASP posistion file.
Source Codes of the ScriptsTo see a script click on the link. To download right-click on the link and select "Save Link As".
Rasmol source code and documentation for this simply molecular viewer available at rasmol.org
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The general workflow for running DFT simulations using VASP
References
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.
Depending on the potentials used you should also include the following citations:
Ultra-soft pseudopotentials
• D. Vanderbilt. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B, 41:7892, 1990.
• G. Kresse and J. Hafner. Norm-conserving and ultrasoft pseudopotentials for first-row and transition-elements. J. Phys.: Condens. Matter, 6:8245, 1994.
PAW potentials
• P. E. Blochl. Projector augmented-wave method. Phys. Rev. B, 50:17953, 1994.
• G. Kresse and D. Joubert. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B, 59:1758, 1999.
The references to the exchange and correlation approximations implemented in VASP are:
Local Density Approximation (LDA)
• J. P. Perdew and A. Zunger. Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B, 23:5048, 1981.
Generalized Gradient Approximation PW91 (GGA-PW91)
• J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais. Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B, 46:6671, 1992.
• J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais. Erratum: Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B, 48:4978, 1993.
Generalized Gradient PBE (GGA-PBE)
• J. P. Perdew, K. Burke, and M. Ernzerhof. Generalized gradient approximation made simple. Phys. Rev. Lett., 77:3865, 1996.
• J. P. Perdew, K. Burke, and M. Ernzerhof. Erratum: Generalized gradient approximation made simple. Phys. Rev. Lett., 78:1396, 1997.
Further Information
• http://cms.mpi.univie.ac.at/vasp/ The official VASP web page have further news and information.
