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 chargesNC [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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