[Pw_forum] correspondence between diagonal elements of the occupation matrix and atomic d-orbitals

[Ricardo Faccio]

Dear QE users

I'm trying to understand what is the correspondence between the d-orbital 
diagonal elements of the occupation matrix and the atomic d-orbitals used as 
projectors. I found two responses in the mailing list, but they have 
different orbital ordering. I would like to know if the following is 
correct:


$$$$$$
atom  4  spin  1
eigenvalues:  0.7294836 0.7306191 0.7326025 0.7629065 0.8283887
 eigenvectors
 1   0.0000000  0.0000000 -1.0000000  0.0000000  0.0000000
 2   0.0000000 -1.0000000  0.0000000  0.0000000  0.0000000
 3  -0.0087135  0.0000000  0.0000000  0.9999620  0.0000000
 4   0.0000000  0.0000000  0.0000000  0.0000000 -1.0000000
 5  -0.9999620  0.0000000  0.0000000 -0.0087135  0.0000000
 occupations
 0.828  0.000  0.000  0.001  0.000
 0.000  0.731  0.000  0.000  0.000
 0.000  0.000  0.729  0.000  0.000
 0.001  0.000  0.000  0.733  0.000
 0.000  0.000  0.000  0.000  0.763
$$$$

.....Do we have this?
  z2-r2  / xz /  yz / x2-y2 / xy
n 0.8283887  0.7306191 0.7294836  0.7326025  0.7629065

Thanks
Ricardo
-------------------------------------------------------------------------
  Dr. Ricardo Faccio
  Prof. Adjunto de Física
  Mail: Cryssmat-Lab., Cátedra de Física, DETEMA
  Facultad de Química, Universidad de la República
       Av. Gral. Flores 2124, C.C. 1157
       C.P. 11800, Montevideo, Uruguay.
  E-mail: rfaccio at fq.edu.uy
  Phone: (+598) 2924 9859
              (+598) 2929 0648
  Fax:      (+598) 2924 1906
  Web:  http://cryssmat.fq.edu.uy/ricardo/ricardo.htm
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