Description
The Vienna Ab initio Simulation Package, better known as VASP, is a package written primarily in Fortran for performing ab initio quantum mechanical calculations using either Vanderbilt pseudopotentials, or the projector augmented wave method, and a plane wave basis set. 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 (e.g. HSE, PBE0 or B3LYP), many-body perturbation theory (the GW method) and dynamical electronic correlations within the random phase approximation (RPA) and MP2.
Restricted use
No site license possible. Has to be done by each user group. We provide buildscripts. Apply for a license: https://doku.pc2.uni-paderborn.de/pages/1902360/Licensed+Software
More information
- Homepage https://www.vasp.at/
Available Versions of VASP
Version | Module | Available on |
|---|---|---|
6.4.3-builder-for-foss-2023b | chem/VASP/6.4.3-builder-for-foss-2023b | Noctua 2 |
6.4.2-builder-for-intel-2023a | chem/VASP/6.4.2-builder-for-intel-2023a | Noctua 2 |
6.4.2-builder-for-intel-2022a | chem/VASP/6.4.2-builder-for-intel-2022a | Noctua 1 |
6.4.2-builder-for-foss-2023b | chem/VASP/6.4.2-builder-for-foss-2023b | Noctua 1, Noctua 2 |
6.4.2-builder-for-foss-2022a | chem/VASP/6.4.2-builder-for-foss-2022a | Noctua 1 |
6.3.2-builder-for-intel-2022.00 | chem/VASP/6.3.2-builder-for-intel-2022.00 | Noctua 2 |
6.3.2-builder-for-intel-2022a | chem/VASP/6.3.2-builder-for-intel-2022a | Noctua 1 |
6.3.2-builder-for-foss-2022a_mkl | chem/VASP/6.3.2-builder-for-foss-2022a_mkl | Noctua 1, Noctua 2 |
6.3.2-builder-for-foss-2022a_aocl | chem/VASP/6.3.2-builder-for-foss-2022a_aocl | Noctua 2 |
6.3.2-builder-for-foss-2022a | chem/VASP/6.3.2-builder-for-foss-2022a | Noctua 1, Noctua 2 |
6.3.2-builder-for-NVHPC-22.11_mkl | chem/VASP/6.3.2-builder-for-NVHPC-22.11_mkl | Noctua 2 |
6.3.2-builder-for-NVHPC-22.11 | chem/VASP/6.3.2-builder-for-NVHPC-22.11 | Noctua 2 |
5.4.4_wannier90-builder-for-intel-2022.00 | chem/VASP/5.4.4_wannier90-builder-for-intel-2022.00 | Noctua 2 |
5.4.4_wannier90-builder-for-intel-2021b | chem/VASP/5.4.4_wannier90-builder-for-intel-2021b | Noctua 1, Noctua 2 |
5.4.4_wannier90-builder-for-foss-2022a_mkl | chem/VASP/5.4.4_wannier90-builder-for-foss-2022a_mkl | Noctua 2 |
5.4.4_wannier90-builder-for-foss-2022a_aocl | chem/VASP/5.4.4_wannier90-builder-for-foss-2022a_aocl | Noctua 2 |
5.4.4_wannier90-builder-for-foss-2022a | chem/VASP/5.4.4_wannier90-builder-for-foss-2022a | Noctua 2 |
5.4.4-builder-for-intel-2021b | chem/VASP/5.4.4-builder-for-intel-2021b | Noctua 1, Noctua 2 |
This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.
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If you need support in using this software or example job scipts please contact pc2-support@uni-paderborn.de.
| Table of Contents |
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Using VASP on PC2 HPC Systems: License Conditions
Due to licensing reasons, we are not allowed to install a VASP version for everyone to use on our clusters. As a workaround, we offer wrappers to build VASP conveniently and guide below. All you need is your VASP source code.
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You can get a VASP license for your work group from VASP via https://www.vasp.at/sign_in/registration_form/.
Noctua 1
VASP 5.4.4
In case you need the wannier90-plugin (wannier90 2.1), then please load chem/VASP/5.4.4_wannier90-builder-for-... instead of chem/VASP/5.4.4-builder-for-... before building VASP and in every job script.
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