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

[vahid ghanbarian]

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
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