[Wien] changing occupancy of an orbital

[Islam, Md]

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

 

 

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