rotate_axes

esta.vaspBag.rotate_axes

rotate_axes(new_axes: str, in_poscar_file: str, lout_file: bool = False, out_file: str = 'rot') -> str

rotate the axes for the orthogonal lattice

Parameters:

• poscar_file –

  name of the poscar file

• new_axes (str) –

  new axes, for example bca. So the abc axes is rotated to new axes bca

• lout_file (bool, default: False ) –

  logical value to get output poscar file

• out_file (str, default: 'rot' ) –

  name of the output poscar file

Returns:

• None –

Notes

abc axes (same as that in VESTA) is orthogonal: take determinant = +1/-1 SO make ckeck for the orthogonality of the axes .. done