write_pos_file

Full name: ase2sprkkr.bindings.uppasd.write_pos_file

ase2sprkkr.bindings.uppasd.write_pos_file(atoms, file_name='posfile.dat', directory=None, selector=None, iq=None, it=None, exclude_it=None, exclude_vc=True, jxc_ouput_file=None)

Parameters:

• atoms (Atoms)

• jxc_ouput_file (JXCOutputFile | None)