[Pw_forum] electron phonon interaction in ph.x

Jin Zhang jin.zhang.pku at gmail.com
Thu Nov 30 15:57:28 CET 2006


Dear all,

I've read about sources in espresso/PH dir. Please correct me if my
understanding about following quantities is incorrect.

1. elph_mat(nbnd, nbnd, ik, ipert): It is  <\psi_ikq | dVscf(q) / dR_ipert |
\psi_ik> while ipert is along one of three Cartesian direction for a
particular atom.
2. dyn(iat, jat): The dynamical matrix which obeys -- dyn^{\diag} * amass *
dyn = 1

Now, If I want get electron phonon matrix gkq( ibnd, jbnd, ik, imode) out,
should I just do this?
---gkq(ibnd, jbnd, ik, imode) = \sum_{ipert} elph_mat(ibnd, jbnd, ik, ipert)
* dyn(ipert, imode)
The sqrt(mass) is hiden in dyn, so if I let gkq = gkq / sqrt( sqrt(w2(imode)
) ), will I get the final elph interaction matrix?

Regards,
Jin Zhang
-- 
Dep. of Physics, Peking University
Beijing, P.R.China
Phone: 86-10-62-753-190
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