[Wien] orbital occupation numbers

[Stefaan Cottenier]

> 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?

grep :QTL case.scf (and look to the lines preceding the :QTL line to 
understand its meaning -- note that you will have one :QTL line for each 
spin channel).

> 2. How accurate are the numbers listed in case.outputt?

A standard answer: if your numerical accuracy is good enough (basis set 
size, k-mesh density,...), then these numbers are exact for the given 
XC-functional.

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

Indeed -- these are only the electrons within the muffin tin spheres.

Stefaan