[Pw_forum] fully-relativistic electron-phonon calculations with ph.x

[Sylwia Golab]

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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