Code: VASP
Name  Vienna AbInitio Simulation Package (VASP) 

Status  Installed version 4.6 with limited license (not available for general CAVS users. Please contact Dr.SeongGon 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/vaspworkshop/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 noninteractive shells will exit on the next line." swsetup pbs:intel:openmpi 
Description: VASP is a package for performing abinitio quantummechanical 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 localdensity 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 CarParrinello 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 (USPP) or the projector augmented wave method (PAW) or the generalised gradient approximation (GGA). All techniques allow a considerable reduction of the necessary number of planewaves 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 stepbystep Tutorial on how to use them to run VASP simulations can be viewed in a webbrowser 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 VolumeEnergy 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 rightclick on the link and select "Save Link As".
Rasmol source code and documentation for this simply molecular viewer available at rasmol.org

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 moleculardynamics simulation of the liquidmetalamorphoussemiconductor transition in germanium. Phys. Rev. B, 49:14251, 1994.
• G. Kresse and J. Furthmüller. Efficiency of abinitio total energy calculations for metals and semiconductors using a planewave basis set. Comput. Mat. Sci., 6:15, 1996.
• G. Kresse and J. Furthmüller. Efficient iterative schemes for ab initio totalenergy calculations using a planewave basis set. Phys. Rev. B, 54:11169, 1996.
Depending on the potentials used you should also include the following citations:
Ultrasoft pseudopotentials
• D. Vanderbilt. Soft selfconsistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B, 41:7892, 1990.
• G. Kresse and J. Hafner. Normconserving and ultrasoft pseudopotentials for firstrow and transitionelements. J. Phys.: Condens. Matter, 6:8245, 1994.
PAW potentials
• P. E. Blochl. Projector augmentedwave method. Phys. Rev. B, 50:17953, 1994.
• G. Kresse and D. Joubert. From ultrasoft pseudopotentials to the projector augmentedwave 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. Selfinteraction correction to densityfunctional approximations for manyelectron systems. Phys. Rev. B, 23:5048, 1981.
Generalized Gradient Approximation PW91 (GGAPW91)
• 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 (GGAPBE)
• 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.