[Wien] the effective U calculation

[georg at chem.au.dk]

Look in your runsp script. It should copy the incup & dn files if the exist. If
not, you are using a to old WIEN version

 Georg

Quoting JinBo LI <jgxjb_li at yahoo.com>:

> Dear everyone,
> 
> I am learning the LAPW calculation. 
> 
> The working code is Wien2k_031.
> 
> Now I try to calculate the effective U following the
> instructions in the example of NiO by Madsen and
> Novak, however, I can not find where the NiO.incup and
> NiO.incdn files were taken in the calculation. I check
> the uplcore.def (and dnlcore.def), it is the NiO.inc,
> in fact as the input file. In this way, the d
> electrons for the impurity Ni are not included in the
> core.
> 
> Where does the wrong take place? Could anyone tell me
> how to make a correct effective U calculation?
> 
> Dest regards,
> 
> Jb Li
> 
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-- 
Georg Madsen
Department of Chemistry
Aarhus University
DK-8000 Århus C
Denmark
tlf (+45) 89423885
http://www.chem.au.dk/~webuorg/gm