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

[vahid ghanbarian]

Dear .Dr. Blaha

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
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