[Wien] changing occupancy of an orbital

[Ricardo Faccio]

Dear Fhokrul
The case.inst file is the one that must be modified in order to set  
the starting electronic occupancy. Please refer to the UG for details  
of this file.
Regards
Ricardo



El 17/10/2008, a las 06:22, "Islam, Md" <islamm at uta.edu> escribió:

> Dear wien2k user,
>
>     I understand there is a default case.inst file for each element  
> in periodic table, for instance the case.inst file of tungsten has  
> four 5d electrons and two 6s electrons. But if I like to change it  
> to five 5d electrons and one 6s electron, is it possible to do that  
> in wine2k? If so  I am wondering if anyone can tell me how to change  
> the occupancy of an orbital in case.inst file. I suppose just  
> changing the numbers in case.inst file won't do any good.
>
> Thanks,
>
> Fhokrul
>
>
>
>
>
> <winmail.dat>
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