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

[Peter Blaha]

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.

> 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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