The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Javad,

In Wien2k, do you include the spin-orbit interaction ?

Xavier

On 08 Dec 2006, at 10:29, Javad hashemifar wrote:

> Many thanks to Matthieu and zzzhong for your kind help. I am going to
> test PAW ability of Abinit to see whether it could solve this problem.
> Best regards
> Javad Hashemifar
>
> On 12/8/06, Matthieu Verstraete <mjv500@york.ac.uk> wrote:
> > Ok, I see what you are looking at better now. It depends on what  
> > you want
> > to study and quantify. The difference almost certainly comes from the
> > pseudopotential approximation, and possibly could be lesser for other
> > psps, e.g. PAW (I would definitely give this a try). Otherwise, if  
> > you
> > need the splitting (which could be quite bad in DFT anyway without  
> > LDA+U
> > or something), you'll have to stick to all electron. How much  
> > slower is
> > wien2k?
> >
> > A final note, it looks like the up channel is shifted down in  
> > energy while
> > the down is shifted up. This feels like a difference in Fermi  
> > level or
> > broadening btw wien and abinit (especially as the down has 0 DOS  
> > at Ef, so
> > it's chemical potential could be somewhat arbitrary, although the  
> > lowest
> > states align nicely), or a difference in the way the spin-dep-GGA is
> > implemented. Possible?
> >
> > Matthieu
> >
> > --
> > ================================================================
> > Dr. Matthieu Verstraete                 mailto:mjv500@york.ac.uk
> > Dept. of Physics, University of York,     tel: +44 1904 43 22 08
> > Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14
>
>
> --
> ======================================
> Seyed Javad  Hashemifar,    Ph.D.
> [current:]
> Tel:+49-203-3794743        Fax:+49-203-3794742
> Fachbereich Physik (AG Kratzer), Universitat Duisburg-Essen
> 47048 Dusiburg, Germany
> [permanent:]
> Tel:  +98-311-3912375       Fax: +98-311-3912376
> Physics Department, Isfahan University of Technology
> 84156 Isfahan, Iran
> ---------------------------------------------------------------------- 
> -----