5.30.2. io.poscar.write_poscar

eminus.io.poscar.write_poscar(obj, filename, fods=None, elec_symbols=('X', 'He'))[source]

Generate POSCAR files from atoms objects.

File format definition: https://www.vasp.at/wiki/index.php/POSCAR

Parameters:

  • obj – Atoms or SCF object.

  • filename – POSCAR output file path/name.

Keyword Arguments:

  • fods – FOD coordinates to write.

  • elec_symbols – Identifier for up and down FODs.