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.
- Parameters
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
- Parameters
parent_element (str) – Parent element
new_element (str) – Name of the new element (the name of the folder where the new POTCAR file exists