[Pw_forum] what exactly occupations represent in .out file?

[Krishnaiah Kallamadi]

What exactly these(eigenvalues, eigenvectors, occupation) represent in .out
file for U calculation ?


atom    1   Tr[ns(na)] (up, down, total) =   4.87792  2.65575  7.53367
   spin  1
    eigenvalues:
  0.968  0.968  0.968  0.987  0.987
    eigenvectors:
  0.000  0.000  0.000  0.659  0.341
  0.071  0.330  0.599  0.000  0.000
  0.352  0.286  0.361  0.000  0.000
  0.000  0.000  0.000  0.341  0.659
  0.577  0.384  0.039  0.000  0.000
    occupations:
  0.987  0.000  0.000  0.000  0.000
  0.000  0.968  0.000  0.000  0.000
  0.000  0.000  0.968  0.000  0.000
  0.000  0.000  0.000  0.987  0.000
  0.000  0.000  0.000  0.000  0.968

To find U i saw in tutorial that chi=dn/dalpha, how can i get n from these
occupations.?


-- 
Thanks and Regards,

K.Krishna
JRF, AcSIR-RE
CSIR-SERC
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20151014/17a4d7a6/attachment.html>