pyiron.vasp.potential module

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

Bases: pyiron.base.generic.parameters.GenericParameters

load_default()

Load defaults resets the dataset in the background to be empty

modify(**modify)

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)

write_file(file_name, cwd=None)

Parameters

• file_name –

• cwd –

Returns:

class pyiron.vasp.potential.VaspPotential(selected_atoms=None)

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)

Bases: pyiron.atomistics.job.potentials.PotentialAbstract

Parameters

• potential_df –

• default_df –

• selected_atoms –

default()

find(element)

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)

list()

List the available potentials

Returns

of possible potentials for the element or the combination of elements

Return type

list

list_potential_names()

class pyiron.vasp.potential.VaspPotentialFile(xc=None, selected_atoms=None)

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)

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)

Bases: object

to_dict()

pyiron.vasp.potential.find_potential_file(path)

pyiron.vasp.potential.get_enmax_among_species(symbol_lst, return_list=False, xc='PBE')

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)