[Pw_forum] Phonons with non-collinear magnetism ?

[Dal Corso Andrea]

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
implemented.


  ! ... 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 [4] 
  ! ... born effective charges    NC [5], US [5], PAW [4]
  ! ... polarizability (iu)       NC [2], US [2]
  ! ... elctron-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

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.

HTH

Andrea


> Any suggestion would be helpful.
> 
> 
> With Regards,
> Sonu Kumar
> 
> Phd Student
> Physics Department
> Indian Institute of Technology 
> Delhi-110016, India
> web:-http://www.iitd.ac.in/
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Andrea Dal Corso                    Tel. 0039-040-3787428
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