[Wien] partial charges of dz2-y2 and dx2 orbitals

[Peter Blaha]

If you are clever enough, you can use the "qtl" program. In the input
you can form a suitable linear combination of the complex spherical
harmonics, which could represent your desited "real" orbitals.

> Thank you very much for your attention. But I want to know, how can I
> calculate dx2-y2, dz2, dz2-y2 and dx2 partial charges simultaneously
> by one calculation? (without interchanging a,b,c and runing in a new
> directory init and runing_lapw again. )Or, is there any mathematical
> formula that calculates dz2-y2 and dx2 partial charges when dx2-y2 and
> dz2 partial charges were known?
> 
>  V.Ghanbarian 
> 
>  > There are several possibilities, but they might be a little bit 
> complicated.
> 
> The easiest way: You interchange a,b,c (and the x,y,z positions of the 
> atoms)
> in the desired way. (and run in a new directory init and run_lapw again.
> 
>  P.Blaha
> 
> 
> >* >Dear wien2k users
> *
> I want to calculate partial charges of 3d orbitals in a crystal with 
> orthorhombic unit cell. In case.scf file partial charges of dx2-y2 ,dz2 
> ,dxy, dxz and dyz are written.(for example :QTL01: 1.65 1.41,...) The 
> Cartesian coordinates are selected parallel to the crystallographic axes: 
> x||a, y||b, z||c automatically. How can I calculate partial charges of 
> dz2-y2 and dx2. In odder word how can I select z||a y||b and x||c.
> 
> Thanks
> 
> Vahid Ghanbarian
> University of Tehran,IRAN
> 


                                      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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