Dear Abinit Community,
I am currently using the eph module in Abinit to study carrier mobility and would like to analyze the electron-phonon matrix elements along a specific high-symmetry path. While exploring the abipy gallery examples, I noticed that generating the GPATH.nc file is required. However, I could not find any documentation (including the eph_task tags) or options to produce this file.
My questions are as follows:
- How can I generate the
GPATH.nc
file?
I have searched the source code and documentation but could not locate any relevant code snippets or output filenames related toGPATH
. Should we needs to interpolating DVDB along the high-symmetry path and usingeph_task=-2
to compute the matrix elements? I have a similar input file maybe used. - Thermoelectric properties (KAPPA, ZTE files):
I also noticed that the eph mobility module produces files likeKAPPA
andZTE
, which appear to be related to thermoelectric calculations. Based on a quick code review, these seem to be implemented via the Onsager coefficient approach. However, I could not find any official Abinit publications or documentation discussing these outputs.
- Is this a stable/production-ready feature, or is it experimental?
- Are there any known limitations or references for further reading?
Thank you for your time and assistance!
Best regards,
Kongfer