[Pw_forum] occupancies of atomic orbitals

[Matteo Cococcioni]

Hi Gianluca,

I think your interpretation is correct. In fact the occupation matrix is
almost diagonal...

Matteo

On Mon, Jul 26, 2010 at 10:34 AM, Gianluca Giovannetti <
gianluca.giovannetti at gmail.com> wrote:

> 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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