Skip to content

New ASR option "all" in PHonon module

Changpeng Lin requested to merge cplin/qe:develop into develop

I add a new ASR option called "all" for imposing the general invariance conditions for lattice dynamics, according to our recent paper, C. Lin, S. Ponc'e and N. Marzari, npj Comput Mater 8, 236 (2022). It consists of Born-Huang translational and rotational invariances and Huang conditions for vanishing stress. The rotational invariance in our "all" ASR differs from the existing "one-dim" and "zero-dim" ASRs, where we have considered the periodic boundary conditions.

The modifications include:

  • Added a new ASR option in matdyn code, asr="all";
  • Added write_lr=.TRUE. for q2r code to write also the long-range part of interatomic force constants which is required to impose the "all" ASR for infrared-active solids;
  • Added read_lr=.TRUE. for matdyn code to read also the long-range part of interatomic force constants;
  • Added write_frc for matdyn code to control if new interatomic force constants (with ASR applied) will be written, useful for other codes that read q2r force constant file;
  • Fixed a known bug in q2r code when it tries to read q-grid info in xml format (i.e. *.dyn0.xml not found);
  • Fixed the compatibility issue of our modifications with EPW code (will be a separate MR from EPW team);
  • Added a test in ph_2d directory of the test-suite.
Edited by Changpeng Lin

Merge request reports