[Wien] Problem with effective U calculation

[Gerhard H Fecher]

It tells you what to do:
-> apply a potential shift in case.inc
or better change the values and then continue the calculation.
Sometimes the initial shift values given in Georges note seem to be a little 
far off what is needed, but seem to work for the initial potential.

Am Dienstag, 30. Mai 2006 22:37 schrieb Ruben Weht:
> Dear all,
> 
> I am trying to calculate an effective U following 
> Georg Madsen's notes.
> However, the code stopped with an error message 
> in uplcore.error saying
> 
>  'CORE' - NSTOP= 362 positive eigenvalue for  3D* Atom:   0 Ni1
>  'CORE' - Try to apply a potential shift in case.inc
> 
> I am using the last version of Wien.
> 
> Do you know how to solve this problem?.
> 
> Thanking you in advance,
> 
>                 Ruben
> 
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