Vaspview is a scientific visualization package for examining output files generated by VASP. It displays iso-surfaces and slices of a three-dimensional data set, along with the atoms that make up the molecule the calculations were performed for, and allows symbolic bonds to be inserted between them.
Stable release | W5.4.4.18Apr17[1] / April 17, 2018; 20 months ago[1] |
---|---|
Available in | English |
Type | Density functional theory, Many-body perturbation theory |
License | Proprietary |
Website | www.vasp.at |
The Vienna Ab initio Simulation Package, better known as VASP, is a package for performing ab initioquantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wavebasis set.[2] The basic methodology is density functional theory (DFT), but the code also allows use of post-DFT corrections such as hybrid functionals mixing DFT and Hartree–Fock exchange, many-body perturbation theory (the GW method) and dynamical electronic correlations within the random phase approximation.
Originally, VASP was based on code written by Mike Payne (then at MIT), which was also the basis of CASTEP.[3] It was then brought to the University of Vienna, Austria, in July 1989 by Jürgen Hafner. The main program was written by Jürgen Furthmüller, who joined the group at the Institut für Materialphysik in January 1993, and Georg Kresse. VASP is currently being developed by Georg Kresse; recent additions include the extension of methods frequently used in molecular quantum chemistry (such as MP2) to periodic systems. VASP is currently used by more than 1400 research groups in academia and industry worldwide on the basis of software licence agreements with the University of Vienna.
See also[edit]
References[edit]
- ^ ab'NEW RELEASE: VASP 5.4.4'. Retrieved 2018-08-08.
- ^Georg, Kresse (March 31, 2010). 'VASP Group, Theoretical Physics Departments, Vienna'. Retrieved February 21, 2011.
- ^Martijn Marsman (October 14, 2011). 'History of VASP'. Retrieved April 30, 2012.
External links[edit]
Retrieved from 'https://en.wikipedia.org/w/index.php?title=Vienna_Ab_initio_Simulation_Package&oldid=923254326'
Scripts related to the Vienna Ab-initio Simulation Package
Format
![Price Price](https://www.vasp.at/images/logo.png)
Script names should follow the general convention
purpose_software_platform
where, in this case, software
will always be 'vasp'. Please comment your code heavily as a courtesy to those who are not familiar with it.Descriptions
compile_vasp_hipergator.sh
Compiles the vasp executable and creates
VASP_STD_BIN
, VASP_GAM_BIN
, and VASP_NCL_BIN
environment variables which point to the location of the standard, gamma-only, and non-collinear versions respectively. This script dynamically installs the makefile.include
file from the resources
directory at runtime so any changes to that file may break this script. The script expects the path to the vasp tarball as its first and only command line argument as shown below.runjob_vasp_hipergator.sh
Template for a vasp job submission script on hipergator. Execute it in the following way, assuming you have copied it into your simulation directory.