> 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