[Pw_forum] Electron-phonon calculation
vovi47 at yahoo.com
Fri Aug 13 22:34:03 CEST 2010
Dear PWSCF Users,
I would like to calculate energy shift at the minimun conduction band (CB) by
moving the atoms along the eigen vectors (a way to see the electron-phonon
interaction,a nd I will use this for other further calculations). I have done
this manually so far. Now I would like to know if I can can do this using
linear response in QE. I searched and see example07, which shows how to
calculate electron-phonon coupling. In this example, I see I can obtain the
electron-phonon coupling constant at different broadenings. I saw in the
output file, there is also band calculation. I guessed this band data should
also take into consideration of electron-phonon interaction, but I am not sure.
From this band data, I still cannot know how get the eigen value at CB minimum
with electron-phonon taken into consideration. As for usual band calculation, I
just need to perform a nscf calculation after a scf calculation to obtain an
eigen value at a kpt. My question is as follows:
If you know how to to get the energy shift due to electron-phonon interaction
(as I described above) using the electron-phonon code in QE, could you show me
or give me some advise.
(I am also thinking of printing out the matrix elements, but I need to search
into the code for this).
I appreciate very much for your help,
Chemical Engineering Department
University of Houston
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