<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt"><div>Dear PWSCF Users,<br><br>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: <br><br>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. <br><br>(I am also thinking of printing out the matrix elements, but I need to search into the code for this). <br><br>I appreciate very much for your help,<br><br>Vi Vo<br>Chemical Engineering Department<br>University of Houston<br><br><br><br> <br></div>
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