Dear all, I wrote a message here a few days ago, but I didn't get reply, so I would like to ask again...
Is it possible to calculate fully-relativistic (with spin-orbit coupling) electron-phonon interactions with ph.x? I have doubts, because in phonon.f90 file (I've attached piece of this file below) there is an information that electron-phonon calculations in fully-relativistic case are not implemented. On the other hand, when I tried to calculate electron-phonon interactions in Pb with SOC, I didn't get any error/warning. Thanks in advance, Sylwia ! ! ... This is the main driver of the phonon code. ! ... It reads all the quantities calculated by pwscf, it ! ... checks if some recover file is present and determines ! ... which calculation needs to be done. Finally, it calls do_phonon ! ... that does the loop over the q points. ! ... Presently implemented: ! ... dynamical matrix (q/=0) NC [4], US [4], PAW [4] ! ... dynamical matrix (q=0) NC [5], US [5], PAW [4] ! ... dielectric constant NC [5], US [5], PAW [3] ! ... born effective charges NC [5], US [5], PAW [3] ! ... polarizability (iu) NC [2], US [2] ! ... electron-phonon NC [3], US [3] ! ... electro-optic NC [1] ! ... raman tensor NC [1] ! ! NC = norm conserving pseudopotentials ! US = ultrasoft pseudopotentials ! PAW = projector augmented-wave ! [1] LDA, ! [2] [1] + GGA, ! [3] [2] + LSDA/sGGA, ! [4] [3] + Spin-orbit/nonmagnetic, ! [5] [4] + Spin-orbit/magnetic (experimental when available)
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