[Wien] A simple question

[Peter Blaha]

No, WIEN2k can only fix the total magnetic moment per cell.

In special cases it might be possible to do some "tricks" (with 2-window
calculations for different E-regions and so on), but this cannot be
generalized. 

> Hello all,
> 
> I have a question that I have not been able to answer on my own.  I am wishing to run the SCF on a system where the magnetic moment of a given atom is fixed.  I have seen where the moment of the unit cell can be fixed, is it possible to fix it for just one atom.  Second I am also trying to fix the occupation number for given orbitals in the system but have been unsuccessful to the present.  Could anyone please give me some hints as to how to do this or if it is even possible with Wien2k?  Any help at all would be greatly appreciated.
> 
> Thank You,
> 
> Ben Eimer
> New Mexico State University
> beimer at nmsu.edu
> 


                                      P.Blaha
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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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