Output files

The calculation results are written into files. Mostly the data are stored in HDF5 format, therefore how to read the data from HDF5 files is also shown.

HDF5 files

fc3.hdf5

Third order force constants are stored in \mathrm{eV}/\mathrm{\AA}^3.

fc2.hdf5

Second order force constants are stored in \mathrm{eV}/\mathrm{\AA}^3.

gamma-*.hdf5

Imaginary parts of self energies at harmonic phonon frequencies (\Gamma_\lambda(\omega_\lambda) = half linewidths) are stored in THz. See –write_gamma.

gamma_detail-*.hdf5

Q-point triplet contributions to imaginary parts of self energies at phonon frequencies (half linewidths) are stored in THz. See –write_gamma_detail.

Simple text file

gammas-*.dat

Imaginary parts of self energies with respect to frequency \Gamma_\lambda(\omega) are stored in THz. See –ise: Imaginary part of self energy.

jdos-*.dat

Joint densities of states are stored in Thz. See –jdos: Joint density of states.

linewidth-*.dat

Linewidths (FWHM) at temperatures are stored in THz. See –lw: Line width.