[Wien] orbital occupation numbers

Mohamed Elzain elzain at squ.edu.om
Tue Oct 5 08:25:37 CEST 2010


Dear Prof Blaha
As I understand the orbital occupation numbers are obtained from the integrated DOS (up to Fermi level) in the file case.outputt.
I have the following questions, please:
1. Is there any other file that contain information about the orbital occupation numbers?
2. How accurate are the numbers listed in case.outputt? 

The numbers in case.outputt appear to be far too less than expected for atomic occupation. Are the electrons in the interstitial regions excluded?

Thanks

Elzain
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