pyiron.vasp.potential module

class pyiron.vasp.potential.Potcar(input_file_name=None, table_name='potcar')[source]

Bases: pyiron.base.generic.parameters.GenericParameters

load_default()[source]

Load defaults resets the dataset in the background to be empty

modify(**modify)[source]

Modify values for existing parameters. The command is called as modify(param1=val1, param2=val2, …)

Parameters:
  • separator (str) – needed if the parameter name contains special characters such as par: use then as input: modify(separator=”:”, par=val) - optional
  • append_if_not_present (bool) – do not raise an exception but append the parameter in practice use set(par=val) - default=False
  • **modify_dict (dict) – dictionary of parameter names and values
pot_path_dict = {'GGA': 'paw-gga-pbe', 'LDA': 'paw-lda', 'PBE': 'paw-gga-pbe'}
potcar_set_structure(structure, modified_elements)[source]
write_file(file_name, cwd=None)[source]
Parameters:
  • file_name
  • cwd

Returns:

class pyiron.vasp.potential.VaspPotential(selected_atoms=None)[source]

Bases: object

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:path (str) – path to the potential list
class pyiron.vasp.potential.VaspPotentialAbstract(potential_df=None, default_df=None, selected_atoms=None)[source]

Bases: pyiron.atomistics.job.potentials.PotentialAbstract

Parameters:
  • potential_df
  • default_df
  • selected_atoms
default()[source]
find(element)[source]

Find the potentials

Parameters:element (set, str) – element or set of elements for which you want the possible LAMMPS potentials
Returns:of possible potentials for the element or the combination of elements
Return type:list
find_default(element)[source]
list()[source]

List the available potentials

Returns:of possible potentials for the element or the combination of elements
Return type:list
list_potential_names()[source]
class pyiron.vasp.potential.VaspPotentialFile(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
class pyiron.vasp.potential.VaspPotentialSetter(element_lst)[source]

Bases: object

to_dict()[source]
pyiron.vasp.potential.find_potential_file(file_name=None, xc=None, path=None, pot_path_dict=None)[source]
pyiron.vasp.potential.get_enmax_among_species(symbol_lst, return_list=False, xc='PBE')[source]

Given a list of species symbols, finds the largest applicable encut.

Parameters:
  • symbol_lst (list) – The list of species symbols.
  • return_list (bool) – Whether to return the list of all ENMAX values (in the same order as species_lst along with the largest value). (Default is False.)
  • xc ("GGA"/"PBE"/"LDA") – The exchange correlation functional for which the POTCARs were generated. (Default is “PBE”.)
Returns:

The largest ENMAX among the POTCAR files for all the species. [optional](list): The ENMAX value corresponding to each species.

Return type:

(float)