jarvis.io.calphad.write_decorated_poscar

Module handling input generation for CALPHAD.

CALPHAD requies to fix symmetry during IBRION = 7 optimization This module writes the POSCAR accordingly.

Module Contents

Functions

decorate_T_F(options=[], coord=[], tol=0.01)

Freeze coordinates based on symmetry.

get_selective_dyn_decorated_atoms(atoms)

Freeze coordinates based on symmetry.

jarvis.io.calphad.write_decorated_poscar.decorate_T_F(options=[], coord=[], tol=0.01)[source]

Freeze coordinates based on symmetry.

jarvis.io.calphad.write_decorated_poscar.get_selective_dyn_decorated_atoms(atoms)[source]

Freeze coordinates based on symmetry.