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["Javad hashemifar" <jhashemifar@gmail.com>]

Dear Xavier

zzzhong is right and I have not included spin-orbit correction in my
Wien2k calculations. As far as I know the induced splitting by SO in
DOS is of order of meV while the observed difference between Abinit
and Wien2k in my case is about 0.2 eV.

Javad


On 12/8/06, zzzhong <zzzhong@red.semi.ac.cn> wrote:
> Dear Xavier Gonze,hello!
>
>         I think he don't include SO interaction. If he include SO, he don't 
> divide the spin_up and spin_down. Because from his DOS picture, spin_up and 
> spin_down are ploted separately
>
> ======= 2006-12-08 19:43:28 您在来信中写道：=======
>
> >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
> >> ----------------------------------------------------------------------
> >> -----
> >>
> >
>
> = = = = = = = = = = = = = = = = = = = =
>    Best regards
>
>  zzzhong
>    State Key Laboratory for Superlattices and Microstructures
>  Institute of Semiconductors
>    Chinese Academy of Sciences
>    P. O. Box 912, Beijing 100083
>  Eamil: zzzhong@red.semi.ac.cn
>  2006-12-08


--
======================================
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
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