Full dynamical matrix from SCPH calculations

[h-ehteshami]

Subject: Questions on SCPH Dynamical Matrix and Force Constants

Dear Dr. Tadano,

I hope you are doing well. I would like to obtain the temperature-corrected dynamical matrix on a given (N \times N \times N) mesh. I followed the tutorial provided in the repository; I was able to obtain the phonon band structure, lifetimes, and the corrections to the dynamical matrix (scph_dynmat). I have a few questions:

1. How can I obtain the full dynamical matrix from the calculations? Is there a flag to print it to a file? I need the eigenvectors (with SCPH corrections) on a specified mesh.

2. When I open a {filename}.scph-dynmat file, I see that for each temperature, there are two columns. I assume one column corresponds to the real part and the other to the imaginary part, but I don't know how to read the file or process these values.

3. The corrections in {filename}.scph_dfc2 appear to be force constants. I saw your Python script in a post for creating a phonopy FORCE_CONSTANTS file from an .xml file. My question is: is there a way to obtain SCPH-corrected FORCE_CONSTANTS from the .dfc2 file?

4. I would like to understand your symmetry considerations in SCPH in more detail. Sorry if this is a repetition, but I would like to know whether the corrections are calculated with the point-group and/or space-group symmetries of the crystal enforced.

Thank you very much for your time and attention.

Kind regards,