Zero phonon line, Huang-Rhys (HR) factor or Debye-Waller factor

[bregmi1]

Dear VASP Users/team,

I am interested in calculating zero phonon line, Huang-Rhys (HR) factor of materials to identify potential emission candidates. I have not done more excited state calculations (I reproduced this,https://vaspkit.com/tutorials.html#optical-properties). Could you please help me how we proceed to find aforementioned quantities using VASP output?

Best,
VASP User

[manuel_engel1]

Hello and welcome to the VASP forum,

The zero-phonon line and Huang–Rhys factor are not quantities that VASP provides directly, and there is no standard workflow within VASP for computing them. Depending on your approach, they may be derived from combining vibrational information with excited-state calculations, but this typically requires additional post-processing or external tools.

If you can clarify what specific VASP outputs (e.g. forces, phonons, excited-state energies) you would like to use in your workflow, we can help point you to the relevant VASP calculations and tags that generate them.