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VASP: Difference between revisions
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If you wish to use the pre-built VASP binaries on Compute Canada systems ([[Cedar]] or [[Graham]]): | If you wish to use the pre-built VASP binaries on Compute Canada systems ([[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 valid 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 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, must 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). | #* 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. | ||
# You, the user, [[Technical support | | # You, the user, must please [[Technical support | write to us]] requesting access to VASP. | ||
#* 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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For VASP-4.6, there are three different executable files: | For VASP-4.6, there are three different executable files: | ||
* <code>vasp</code> for standard NVT calculations with non-gamma k-points | * <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 | ||
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For VASP-5.4.1, there are three different executable files as well: | 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_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_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: | ||
* [http://theory.cm.utexas.edu/vtsttools/ Transition State Tools] | * [http://theory.cm.utexas.edu/vtsttools/ Transition State Tools] | ||