esta.phononBag package

Subpackages

• esta.phononBag.phonopy package
  • Submodules
  • esta.phononBag.phonopy.eigen_vector module
  • esta.phononBag.phonopy.eigenvector module
  • esta.phononBag.phonopy.get_phonon_disp_with_phdos module
  • esta.phononBag.phonopy.gruneisen module
  • esta.phononBag.phonopy.phonon_dispersion module
  • esta.phononBag.phonopy.projected_phonon_dos module
  • esta.phononBag.phonopy.read_force_constant module
  • Module contents

Submodules

esta.phononBag.get_dynG module

esta.phononBag.intensity module

esta.phononBag.intensity.get_freq_intensity_plot_data(filename, sigma=None, num_spread=None)

create gaussians around the IR intensity for each value of IR mode and save the data in separate file or xmgrace file

esta.phononBag.intensity.get_uniq_freq_n_intensity(freq, intensity, data_save=None)

output unique freqency and the corresponding intensity (intensity for degenerate freq’s are summed up)

Parameters

• freq (array) – frequencies (contain degeneracies)

• intensity (array) – intensities for correspoindign frequencies

Returns

• u (array) – uniques frequencies

• ival (array) – corresponding intensities (ival for degenerate freqs are summed up)

esta.phononBag.ir_intensity module

esta.phononBag.ir_intensity.get_freq_intensity_plot_data(filename, sigma=None, num_spread=None)

create gaussians around the IR intensity for each value of IR mode and save the data in separate file or xmgrace file

esta.phononBag.ir_intensity.get_uniq_freq_n_intensity(freq, intensity, data_save=None)

output unique freqency and the corresponding intensity (intensity for degenerate freq’s are summed up)

Parameters

• freq (array) – frequencies (contain degeneracies)

• intensity (array) – intensities for correspoindign frequencies

Returns

• u (array) – uniques frequencies

• ival (array) – corresponding intensities (ival for degenerate freqs are summed up)

esta.phononBag.read_force_constant module

esta.phononBag.read_force_constant.read_force_constant_phonopy(filename)

read force constant from the phonopy.yaml file created using the following command; phonopy –qe –cell ScPtO.scf2phon.in –include-fc -p band.conf | tee x.out

the band.conf contains the following lines: DIM = 1 1 1 PRIMITIVE_AXIS = AUTO BAND = 0. 0. 0. 0 0 0.1 BAND_POINTS=1 WRITEDM = .TRUE.

..note::

the force constant are extraced from the q=0 calculation done using phonopy with qe as the backend. Should work for all the non-zero qpts as well..not test yet!!

Parameters

filename (str) – name of the filename, phonopy.yaml

Returns

• lattice (array) – cell vectors

• symbol (list) – list of symbols

• pos (array) – atomic positions

• masses (array of scalars) – mass of atoms

• force_constant (array) – force constant between pair of atoms

Module contents