high_throughput_lib

perturb_positions(atoms, amplitude=0.1)

Perturbate atomic positions. This method will not change positions of fixed atoms.

Parameters:

  • atoms (ase.atoms) – input atoms structure.

  • amplitude (float) – Perturbate amplitude.

Returns:

new atoms.

scale_atoms(atoms, scale_factor=1.0)

Scale cell volume and atomic positions.

Parameters:

  • atoms (ase.atoms) – input atoms structure.

  • scale_factor (float) – scale factor.

Returns:

new atoms.

get_concentration_from_ase_formula(formula)

Calculate elemental concentrations of given chemical formula.

Parameters:

formula (str) – chemical formula.

Returns:

a dictionary of concentrations of all elements.

get_v_per_atom(chemical_formula)

Get volume per atom of Ni-Co-Fe-Pd-Pt system.

Parameters:

chemical_formula (str) – chemical formula.

Returns:

volume per atom of given chemical formula.

get_ase_atom_from_formula(chemical_formula, v_per_atom=None)

Build bulk structure according to given chemical formula.

Note

Cell orientation:

  • x: <1 -1 0>

  • y: <1 1 -2>

  • z: <1 1 1>

Parameters:

  • chemical_formula (str) – chemical formula

  • v_per_atom (float) – volume per atom

Returns:

bulk structure of a ase.atoms object.

get_ase_atom_from_formula_template(chemical_formula, v_per_atom=None, template_file='POSCAR_temp')

Build structure based on a template file.

Parameters:

  • chemical_formula (str) – chemical formula

  • float/NoneType/int/bool (v_per_atom) – volume per atom. Scale the template structure to fit the given volume per atom.

  • template_file (str) – file name of the template structure.

Returns:

bulk structure of a ase.atoms object.

run_vasp()
Raises:

ValueError – VASP can only run on a Linux platform

Warning

Setup your own VAPS package and Intel libraries before using this function.