[Wien] How to select Ga 3d as core level?

Peter Blaha pblaha at zeus.theochem.tuwien.ac.at
Thu Mar 10 07:57:47 CET 2005

If you really want to perform a bad calculation, you must edit case.inc 
and case.in1 and case.in1 by hand.
WIEN2k does not allow you such a calculation by an automatic setup.

>      In our calculation we want to set Ga 3d as core level.
> Its energy parameter is -1.1Ry. but in lstart when we select the 
> energy parameter which seperate the core level and valence to -1Ry
> it failed, but -2Ry is ok. But if we use this value the Ga 3d still be
> treated as semicore. Then I remove the 3d states from the *.inst 
> file, but the number of electrons go wrong. 
> Best Wish to You.
> Yonghua
> Fudan Univ. China  
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/

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