pyiron.sphinx.potential module

class pyiron.sphinx.potential.SphinxJTHPotentialFile(xc=None, selected_atoms=None)[source]

Bases: pyiron.vasp.potential.VaspPotentialAbstract

The Potential class is derived from the PotentialAbstract class, but instead of loading the potentials from a list, the potentials are loaded from a file.


xc (str) – Exchange correlation functional [‘PBE’, ‘LDA’]

add_new_element(parent_element, new_element)[source]

Adding a new user defined element with a different POTCAR file. It is assumed that the file exists

  • parent_element (str) – Parent element

  • new_element (str) – Name of the new element (the name of the folder where the new POTCAR file exists