Dear users, I have a question about el-ph calculation in magnetic systems (nspin). In PH/phq_readin.f90, there is the line
IF (elph.AND.lsda) CALL errore ('phq_readin', 'El-ph and spin not & implemented', 1) that stops a el-ph calculation when nspin=2.. But having a look at the file PH/elphon.f90 (containing the routines elphon, elphel and elphsum) I think that the current implementation allows for such a calculation (unless really minor modifications are needed). In fact in the wavefunctions the spin is attached to the k point, and the scf perturbed potential dvscfin (i.e. dV_Hxc(is)) is always spin resolved. So the elph matrix-elements will be spin dependent through the k point, coupling always k and (k+q) states with the same spin. Of course one can always comment out the line, but my question is: Is there a particular reason for this call in PH/phq_readin.f90? Or is it just because k-summed quantities like total \lambda or the linewiths will not be printed in a spin resolved way? Thank for your answer, Andrea --------------- Dr. Andrea Floris Institut fuer Theoretische Physik Freie Universitaet Berlin Arnimallee 14 D-14195 Berlin Germany e-mail: andrea.floris at fu-berlin.de