[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
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