[Pw_forum] Electron-phonon calculation

Vi Vo 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,

Vi Vo
Chemical Engineering Department
University of Houston

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