No subject

But when I calculate Dy2O3 which is an insulator, the Dy2O3.outputst file also tell me that the configuration is [Xe]4f9 5d1 6s2, and the QTL of the SCF file shows as below:
 :PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,...
 :QTL001:       2.1817   6.0839   0.9195   9.1285
 
 So, I'm confused.Why the 5ds occupation is still 0.9195?  From my view, Dy2O3 is an insulator, and the 5d and 6s band should be empty. I don't know which file can tell us true occupation. 
  
  If possible, could you show me which file is true or whether we can learn the true occupation number of different orbital from wien?


Sincerely yours,
Zhou Ke jin

       
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                      21:49:04    2005-08-26 
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