[Wien] exchange only pot.

[shideh Amiryeganeh]

Thanks for your help,I've checked SRC_lapw0/vxclm2.f , but it didn't
work.Actually I want to compare my datas with these datas from the article (
A.LEmbarki,F.Rogemond,and H,Chermette,phys.rev.52,3704):
**
*HOMO energies for atoms calculated with exchange-only potential.(All values
are in atomic units.):*

O(3p)             Lembarki ex-pot: 0.552
                                      LDA: 0.206
                                      GGA:0.217
                                      OPM:0.508
I Don"t want the fourier parameters,I need an exact value for exchange
potentail like the the above values.Can WIEN give it to me?
Thanx for ur attention
shideh











On 7/11/07, georg at chem.au.dk <georg at chem.au.dk> wrote:
>
> I don't think you can do this without editing the source code. Look in
> SRC_lapw0/vxclm2.f
>
> You'll find lines like:
>      vxu=2.d0*(vxupls+vcupls)
>      vxd=2.d0*(vxdnls+vcdnls)
>
> So you need to identify what xc functional you are using and remove the
> adding
> of the correlation potential
>
> Best wishes
>    Georg
>
> Quoting shideh Amiryeganeh <shidehss2001 at gmail.com>:
>
> > Dear Wien2k Users
> >
> > I am running Wien version 05 and I am working on ZnO band
> > structure.Thequantity that I am looking for is the EXCHANGE-ONLY
> > POTENTIAL in atomic
> > units.I have browsed the user guide (chapter 7) and I have tried
> case.r2v ,
> > case.vtotal and case.vcoul,but I just found some fourier
> > parameters.ActuallyI am working on the effects of exchange eneregy and
> > different approximations
> > like Engel-Vosko and Lembarki GC approximations on ZnO energy gap and I
> need
> > to have a the quantity of exchange energy via Wien2k to compare these
> values
> > before and after applying the approximations.
> >
> >
> > would you please help me with this
> >
> > thanx in advace
> > shideh A.Yeganeh
> >
>
>
> --
> Georg Madsen
> Department of Chemistry
> Aarhus University
> DK-8000 Århus C
> Denmark
> tlf (+45) 89423885
> http://www.chem.au.dk/~webuorg/gm
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