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"The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles." The primary web site is [https://www.vasp.at/ here]. | |||
== Licensing == | |||
If you wish to use pre-built VASP executables at [[Cedar]] or [[Graham]]: | |||
# Your group leader (Principal Investigator, professor) must [https://www.vasp.at/index.php/faqs/71-how-can-i-purchase-a-vasp-license hold a license] from the University of Vienna. | |||
# You, the user, contact VASP Licensing ([mailto:Doris.Vogtenhuber@univie.ac.at Doris.Vogtenhuber@univie.ac.at]) to confirm whether you are registered as a member of the license. If you have not been registered, VASP Licensing will ask your PI (license holder) to register you first. | |||
#* Include the name and email address of the license holder (your PI) and his or her department and institution (university). | |||
#* Indicate the version of VASP license (VASP version 4 or version 5). | |||
#* There is no need to mention Compute Canada or a specific cluster in your communication with VASP Licensing. | |||
# You, the user, write to [[Technical support|support@computecanada.ca]] requesting access to VASP. | |||
#* Include the confirmation email you received from VASP Licensing with your request. | |||
If you are licensed for version 5 you may also use version 4, but a version 4 license does not permit you to use version 5. | |||
''Bureaucratic note:'' VASP is licensed to research groups, not to individuals or computer centers. Compute Canada does not have a general license to provide access to pre-installed VASP executables. However, an agreement has been signed by a representative of Simon Fraser University which allows the provision of VASP executables to registered research groups on [[Cedar]], and a separate agreement has been signed by a representative of Waterloo University which allows it on [[Graham]]. | |||
== Using pre-built VASP == | |||
Run <code>module spider vasp</code> to see what versions are available. Choose your version using <code>module load vasp/<version></code>. See [[Using modules]] for more. | |||
=== Pseudopotential files === | |||
All pseudopotentials have been downloaded from the official VASP website and untarred. They are all located in <code> $EBROOTVASP/../pseudopotentials/ </code> | |||
=== Executables === | |||
For VASP-4.6 we have three different executable files: | |||
* <code>vasp</code> for standard NVT calculation with non-gamma k-points | |||
* <code>vasp-gamma</code> is used for standard NVT calculation and only gamma-point | |||
* <code>makeparam</code> is used to estimate how much memory is required to run VASP for a particular system | |||
For VASP-5.4.1 there are three different executable files as well: | |||
* <code>vasp_std</code> for standard NVT calculation and non-gamma k-points | |||
* <code>vasp_gam</code> for standard NVT calculation and only gamma-point | |||
* <code>vasp_ncl</code> for NPT ensemble and non-gamma-point calculations. | |||
Two extensions have also been incorporated: | |||
* [http://theory.cm.utexas.edu/vtsttools/ Transition State Tools] | |||
* [https://github.com/henniggroup/VASPsol VASPsol] | |||
If you need a version of VASP that does not appear here, you can either build it yourself (see below) or write to [[Technical support|support@computecanada.ca]] and ask that it be built and installed. | |||
== Building VASP yourself == | |||
If you are licensed to use VASP you may download the source code from the [https://www.vasp.at/ VASP web site] and build custom versions. See [[Installing software in your home directory]] and [http://cms.mpi.univie.ac.at/wiki/index.php/Installing_VASP Installing VASP]. | |||
[[Category:Software]] | [[Category:Software]] | ||