Dear espresso users and developers, I have a couple of clarifications regarding the implementation of electron-phonon coupling in elphon.f90. I am not sure if I am understanding things correctly, so I would really appreciate some help.
1. After the call to elphon.f90, I believe el_ph_mat (ibnd,jbnd,k,disp) contains the electron-phonon matrix element for coupling between an electron of wavevector k in band 'ibnd' to an electron of wavevector k+q in band 'jbnd' due to the displacement pattern given by disp. The displacement patterns are given by the perturbations stored in the data-file.q.xml files. Is my understanding correct? 2. I would like to obtain the matrix elements for coupling corresponding to a particular phonon eigenmode, say u_{q,nu}, where nu is the mode number. To do this, I think I would just need to do a linear combination of the coupling matrix elements for the various displacement patterns (contained in el_ph_mat) where the coefficients of the linear combination are the same coefficients needed to express the phonon eigenvector in terms of the displacement patterns stored in data-file.q.xml file. Is this correct? Thanks in advance. Sridhar -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20141007/98e93037/attachment.html