gruneisen

esta.phononBag.phonopy.gruneisen

read_gruneisen(filename)

read gruneisen parameters and corresponding freqs from the grueneisen.yaml file

Parameters:

• filename (str) –

  name of the filename, gruneisen.yaml

Returns:

• freq ( array of rank 2 ) –

  array of freqs of vibration modes of shape (nqpt,nband); nqpt is basically the qpt distance

• gruneisen ( scalar ) –

  a scalar ± for vibrational mode/freq of shape (nqpt, nband)