VASP: Difference between revisions

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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 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.''  
: Reference: [https://www.vasp.at/ VASP website]
: Reference: [https://www.vasp.at/ VASP website]


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# Run <code>module spider vasp</code> to see which versions are available.
# Run <code>module spider vasp</code> to see which versions are available.
# Choose your version and run <code>module spider vasp/<version></code> to see which dependencies you need to load for this particular version.
# Choose your version and run <code>module spider vasp/<version></code> to see which dependencies you need to load for this particular version.
# Load the VASP module and the dependencies, for example:
# Load the dependencies and the VASP module, 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 information.
See [[Using modules]] for more information.
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