[Pw_forum] Phonons with non-collinear magnetism ?
Dal Corso Andrea
dalcorso at sissa.it
Fri Jun 4 09:35:06 CEST 2010
On Fri, 2010-06-04 at 11:08 +0530, sonu kumar wrote:
> Dear all QE users,
> Is it possible to do phonon calculations including the non-collinear
> magnetism using Quantum Espresso code ?
What is implemented in PH is written at the beginning of the
PH/phonon.f90 routine and will be updated when new features will be
! ... Presently implemented:
! ... dynamical matrix (q/=0) NC , US , PAW 
! ... dynamical matrix (q=0) NC , US , PAW 
! ... dielectric constant NC , US , PAW 
! ... born effective charges NC , US , PAW 
! ... polarizability (iu) NC , US 
! ... elctron-phonon NC , US 
! ... electro-optic NC 
! ... raman tensor NC 
! NC = norm conserving pseudopotentials
! US = ultrasoft pseudopotentials
! PAW = projector augmented-wave
!  LDA,  +GGA,  +LSDA/sGGA, 
!  +Spin-orbit/magnetic
Noncollinear at gamma point should work.
Spin/orbit nonmagnetic should work at gamma and finite q.
Noncollinear magnetic at finite q is still experimental and there might
be cases in which it is not working. The phonon interpolation (matdyn in
particular) is not yet implemented in this case.
> Any suggestion would be helpful.
> With Regards,
> Sonu Kumar
> Phd Student
> Physics Department
> Indian Institute of Technology
> Delhi-110016, India
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Andrea Dal Corso Tel. 0039-040-3787428
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34151 Trieste (Italy) e-mail: dalcorso at sissa.it
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