pmutt.io.vasp.set_vib_wavenumbers_from_outcar

pmutt.io.vasp.set_vib_wavenumbers_from_outcar(in_file, output_structure, min_frequency_cutoff=0.0, include_imaginary=False)

Parses OUTCAR files for vibrational frequencies and assigns to output_structure[‘vib_wavenumber’]. Imaginary frequencies are represented by negative numbers.

Parameters:

  • in_file (str) – OUTCAR file of frequency jobs

  • output_structure (dict) – Structure to assign value. Will assign to output_structure[‘elements’][element]

  • min_frequency_cutoff (float, optional) – Only frequencies less than min_frequency_cutoff (in cm-1) are read from OUTCAR. Default is 0 cm-1

  • include_imaginary (bool, optional) – Whether imaginary frequencies should be included. Default is False.

Raises:

FileNotFoundError – Raised if in_file does not exist