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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]. | "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 == | == Licensing == <!--T:2--> | ||
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If you wish to use pre-built VASP executables at [[Cedar]] or [[Graham]]: | 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. | # 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. | ||
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#* Include the confirmation email you received from VASP Licensing with your request. | #* Include the confirmation email you received from VASP Licensing with your request. | ||
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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. | 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. | ||
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''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]]. | ''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 == | == Using pre-built VASP == <!--T:6--> | ||
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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. | 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 === | === Pseudopotential files === <!--T:8--> | ||
All pseudopotentials have been downloaded from the official VASP website and untarred. They are all located in <code> $EBROOTVASP/../pseudopotentials/ </code> | All pseudopotentials have been downloaded from the official VASP website and untarred. They are all located in <code> $EBROOTVASP/../pseudopotentials/ </code> | ||
=== Executables === | === Executables === <!--T:9--> | ||
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For VASP-4.6 we have three different executable files: | For VASP-4.6 we have three different executable files: | ||
* <code>vasp</code> for standard NVT calculation with non-gamma k-points | * <code>vasp</code> for standard NVT calculation with non-gamma k-points | ||
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* [https://github.com/henniggroup/VASPsol VASPsol] | * [https://github.com/henniggroup/VASPsol VASPsol] | ||
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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. | 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 == | == Building VASP yourself == <!--T:12--> | ||
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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]. | 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]. | ||
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[[Category:Software]] | [[Category:Software]] | ||
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