1.5. Prepare the input: qha convert

If the user has used Quantum ESPRESSO, he/she might have the phonon frequency file(s) from the program matdyn.x. To generate a valid input data file for qha, three files are needed:

  1. filelist.yaml file:

  • the description of the system in comment key: a string,

  • the number of formula unit in formula_unit_number key: an integer,

  • A YAML list of files containing frequencies *.freq in frequency_files key: a YAML list of strings.

    If you have trouble writing YAML, please refer to its syntax here.

  1. An static file that contains the static energies and volumes for each configuration.

  2. An q_points file that specifies all the q-points to sample the Brillouin zone. The first three columns are the q-points’ coordinates in 3D space, and the last column is their weights.

Please check the /examples/silicon/make_input as an example.

When all these files are obtained, put them in them same directory and run:

$ qha convert filelist.yaml static q_points

then a file named input will be generated in the same directory.