The ABINIT Users Mailing List ( CLOSED )

[Matteo Giantomassi <gmatteo@pcpm.ucl.ac.be>]

On Wed, 23 May 2007, Kim Allen wrote:

 Dear Kim,

> Thanks very much!
> I want to know more about the question 1. My question is:
> Can the GWA in Abinit 4.6.5 deal with the ferromagnetic materials? Can I
> perform the GW calculation directly using the LSDA results by Abinit 4.6.5?

  You cannot use version 4.6.5 to perform such a kind a calculation also
  because you cannot calculate the KSS file using nsspol=2.

  You have to use a more recent version, and 5.3.4 is stable and tested.
  If your system (is it a metal or semiconductor?) is relatively large/tough
  and you definitely need to run the calculations in parallel, I suggest 
waiting
  for the next minor release (5.4.1) where there have been some
  improvements and modification concerning both the parallelism and the
  GW implementation.

> Could someone provide some literatures?

  If you are looking for a general review on GW it's worth to consult

  http://www.physics.ohio-state.edu/~wilkins/vita/gw_review.ps

  as suggested in the tutorial web-page.

  If instead you are mainly interested in understanding how to
  generalize the GW method to deal with spin polarized system,
  you might consult this paper on the metal-insulator transition
  of bcc hydrogen :

  PRB 66 035102 (2002).

  Best Regards,
  Matteo Giantomassi
> Best wishes!
>
>
> 2007/5/23, Anglade Pierre-Matthieu <anglade@gmail.com>:
> > Hi,
> >
> > 1) I'm not sure about LSDA+GW yet it is likely implemented.
> >
> > 2) Dealing with spin within abinit is done through variables : nspden,
> > nspinor, spinat, nsppol.
> >
> > 3) Bernard Amadon has implemented LDA+U for PAW. It is used through :
> > upawu and usepawu. I think that LDA+U is also available for other
> > pseudopotentials.
> >
> > You can have a look at each of this input variable for more details. For
> > examples you can laso grep for those variables in the input files contains
> > in the tests directory.
> >
> > regards
> >
> > PMA
> >
> > On 5/23/07, Kim Allen <hydeng2007@gmail.com> wrote:
> > >
> > > Dear Abiniter,
> > >
> > > Can the Abinit deal with the ferromagnetic materials directly using
> > > LSDA+GW? How the Abinit deal with the ferromagnetic materials ?
> > > By the way, can the Abinit use the LDA+U?
> > >
> > > Thanks!
> > >
> > > Kim Allen
> > >
> >
> >
> >
> > --
> > Pierre-Matthieu Anglade