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<meta http-equiv="Content-Type" content="text/html; charset=utf-8"><meta name="Author" content="Novell GroupWise WebAccess">Dear all,<br><br>I wrote a message here a few days ago, but I didn't get reply, so I would like to ask again...<br><br>Is it possible to calculate fully-relativistic (with spin-orbit coupling) electron-phonon interactions with ph.x?<br><br>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.<br><br>Thanks in advance,<br>Sylwia<br><br><br> !<br> ! ... This is the main driver of the phonon code.<br> ! ... It reads all the quantities calculated by pwscf, it<br> ! ... checks if some recover file is present and determines<br> ! ... which calculation needs to be done. Finally, it calls do_phonon<br> ! ... that does the loop over the q points.<br> ! ... Presently implemented:<br> ! ... dynamical matrix (q/=0) NC [4], US [4], PAW [4]<br> ! ... dynamical matrix (q=0) NC [5], US [5], PAW [4]<br> ! ... dielectric constant NC [5], US [5], PAW [3]<br> ! ... born effective charges NC [5], US [5], PAW [3]<br> ! ... polarizability (iu) NC [2], US [2]<br> ! ... electron-phonon NC [3], US [3]<br> ! ... electro-optic NC [1]<br> ! ... raman tensor NC [1]<br> !<br> ! NC = norm conserving pseudopotentials<br> ! US = ultrasoft pseudopotentials<br> ! PAW = projector augmented-wave<br> ! [1] LDA, <br> ! [2] [1] + GGA, <br> ! [3] [2] + LSDA/sGGA, <br> ! [4] [3] + Spin-orbit/nonmagnetic,<br> ! [5] [4] + Spin-orbit/magnetic (experimental when available)<br></body></html>