[Pw_forum] Phonon calculation of magnetic system

[Andrea Dal Corso]

The present status of the phonon code is written at the beginning of the
PH/phonon.f90 file:

  ! ... 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)

  ! Not implemented in ph.x:
  ! [6] [5] + constraints on the magnetization
  ! [7] [6] + Hubbard U
  ! [8] [7] + Hybrid functionals
  ! [9] ? + External Electric field

HTH,

Andrea

On Tue, 2011-06-14 at 09:45 +0200, Stefano Baroni wrote:
> Sounds like a weird question: "is it necessary to be more accurate,
> rather than less?"
> DFPT in magnetic systems has been implemented by A. Dal Corso
> including standard LSDA/GGA and spin-orbit interactions.
> I've heard somebody has been working on DFPT+U, but I am not sure of
> the status of the project
> This being said, you better answer your question, when and where you
> can: just do a few sample calculations including and excluding
> magnetic interactions and judge by yourself what is best ...
> Stefano B
> 
> On Jun 13, 2011, at 11:41 AM, mayank gupta wrote:
> 
> > Dear Users
> > 
> > Is it necessary to include magnetic interaction (spin) and Hubbard
> > term for phonon calculation of a magnetic system.
> > Thanks
> > 
> > 
> > 
> > Mayank
> > 
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> 
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -
> Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
> 
> 
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it