esta.general.shift_poscar
¶
shift_poscar(poscar_file_target, poscar_file_reference, target_atom_index, name_outfile=None)
¶
shift atoms of the poscar wrt to atom present in other similar poscar file
e.g. for NEB calculations between different images in the transition state calculations
input:
poscar_file_target: poscar file whose atoms are to be shifted
poscar_file_reference: poscar file for the reference; wrt which atoms are to be
shifted
target_atom_indexr: atom index (starting from 1) in the referecen poscar file wrt to which shift
has be done