VASP as an external engine

The GUI supports setting up calculations with VASP as an external engine to the AMS driver, hence “VASP via AMS”. This means that the AMS driver handles all changes to the system’s geometry during for example a geometry optimization, NEB calculation, or molecular dynamics simulation. The energy and forces at each step are calculated by a single point VASP calculation. Efficient use of restart files minimize the resulting overhead.

Vasp gui
  • Setup, run and analyze VASP calculations from the GUI like it was an AMS-engine
  • Python support via PLAMS library
  • Tutorials for scripting and GUI usage

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