[Wien] how to distinguish electrons in d(eg) orbital

kongshi kongshi at hotmail.com
Thu Dec 1 15:05:28 CET 2005


WIEN2k users:

       When calculating the material which structure is same as LaMnO3, I
encounter some problems. 

The d-charge is splitted into eg and t2g according to cubic symmetry. In SCF
file I just get D-x2y2 and D-z2 charge number.

Can I change the charge number in D-x2y2 and D-z2? And how to do it?

      Thank you very much.

 

Beat regard

 

Kong

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20051201/47b7e255/attachment.html


More information about the Wien mailing list