[Pw_forum] occupancies of atomic orbitals

[Gianluca Giovannetti]

Dear All,

i have made self-consistent for my system (FeSe).

Printing out the density matrix in LDA+U within U=0 at Fe sites i believe i
can get the occupancies of d atomic orbitals.

For example in the output i get (non spin polarized calculations):
-----------------------------------------------------------------------------------------------------------
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
-----------------------------------------------------------------------------------------------------------

looking at the eigenvalues i can say for the occupancies n of d orbital
states:

   z2-r2         xz            yz             x2-y2        xy
n 0.8283887 0.7306191 0.7294836 0.7326025 0.7629065

is this correct?

thank you in advance.

Gianluca Giovannetti
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