[Wien] exchange only pot.

[georg@chem.au.dk]

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