On Dec 19, 2010, at 14:43 , sama at ns.dcci.unipi.it wrote: > el_ph_mat is the coupling with respect to the displacement patterns > used > in the dynamical matrix generation? > In this case, in order to obtain the coupling with respect to the > phonon > mode, it is sufficient to perform the following operation (do > cycles are > implicit): > > 1. g1(ik,ii,jj)=conjg(el_ph_mat(jbnd,ibnd,ik,ii))* & > el_ph_mat(jbnd,ibnd,ik,jj) > > 2. g2(ik,ll) = g2(ik,ll) + DBLE(conjg(dyn(mu,ll)) * & > g1(ik,mu,vu) * dyn(vu,ll))
I think so (no warranty). This is how variable "gam" is calculated P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
