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VASP: Difference between revisions
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"The Vienna | "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 == <!--T:2--> | == Licensing == <!--T:2--> | ||
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If you wish to use pre-built VASP | If you wish to use the pre-built VASP binaries on Compute Canada systems ([[Cedar]] or [[Graham]]): | ||
# Your group leader (Principal Investigator, | # Your group leader (Principal Investigator, Professor) must [https://www.vasp.at/index.php/faqs/71-how-can-i-purchase-a-vasp-license hold a valid 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. | # 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 ( | #* 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). | #* 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. | #* There is no need to mention Compute Canada or a specific cluster in your communication with VASP Licensing. | ||
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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. | ||
=== | === Pseudo-potential files === <!--T:8--> | ||
All | All pseudo-potentials have been downloaded from the official VASP website and untarred. They are all located in <code> $EBROOTVASP/../pseudopotentials/ </code> | ||
=== Executables === <!--T:9--> | === Executables === <!--T:9--> | ||
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For VASP-4.6 | For VASP-4.6, there are three different executable files: | ||
* <code>vasp</code> for standard NVT | * <code>vasp</code> for standard NVT calculations with non-gamma k-points. | ||
* <code>vasp-gamma</code> is used for standard NVT calculation and only gamma-point | * <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 | * <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 | For VASP-5.4.1, there are three different executable files as well: | ||
* <code>vasp_gam</code> for standard NVT calculation and only gamma-point | * <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. | * <code>vasp_ncl</code> for NPT ensemble and non-gamma-point calculations. | ||
Two extensions have also been incorporated: | Two extensions have also been incorporated: | ||
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VASP uses four | VASP uses four input files named as: INCAR, KPOINTS, POSCAR, POTCAR. It is best to prepare VASP input files in a separate directory for each job. The submit the job from that directory, use: | ||
sbatch vasp_job.sh | sbatch vasp_job.sh | ||