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VASP: Difference between revisions
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# Load the VASP module and the dependencies, for example: | # Load the VASP module and the dependencies, for example: | ||
module load nixpkgs/16.09 intel/2018.3 impi/2018.3.222 vasp/5.4.4 | module load nixpkgs/16.09 intel/2018.3 impi/2018.3.222 vasp/5.4.4 | ||
See [[Using modules]] for more. | See [[Using modules]] for more information. | ||
=== Pseudopotential files === <!--T:8--> | === Pseudopotential files === <!--T:8--> | ||
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For VASP-4.6, executable files are: | '''For VASP-4.6''', executable files are: | ||
* <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> for standard NVT calculations with only gamma-points | * <code>vasp-gamma</code> for standard NVT calculations with only gamma-points | ||
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For VASP-5.4.1, 5.4.4 and 6.1.0 (without CUDA support), executable files are: | '''For VASP-5.4.1, 5.4.4 and 6.1.0 (without CUDA support)''', executable files are: | ||
* <code>vasp_std</code> for standard NVT calculations with non-gamma k-points | * <code>vasp_std</code> for standard NVT calculations with non-gamma k-points | ||
* <code>vasp_gam</code> for standard NVT calculations with only gamma-points | * <code>vasp_gam</code> for standard NVT calculations with only gamma-points | ||
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For VASP-5.4.4 and 6.1.0 (with CUDA support), executable files are: | '''For VASP-5.4.4 and 6.1.0 (with CUDA support)''', executable files are: | ||
* <code>vasp_gpu</code> for standard NVT calculations with gamma and non-gamma k-points | * <code>vasp_gpu</code> for standard NVT calculations with gamma and non-gamma k-points | ||
* <code>vasp_gpu_ncl</code> for NPT calculations with gamma and non-gamma k-points | * <code>vasp_gpu_ncl</code> for NPT calculations with gamma and non-gamma k-points | ||