[Pw_forum] occupations

[degironc]

the ordering is the same as used in the projected dos... it's the QE 
internal order for l=2 spherical harmonics
z2-1/3   zx    zy    x2-y2   xy
stefano
-
Stefano de Gironcoli - SISSA and DEMOCRITOS

sasha wrote:
> Greetings,
> 	For LDA+U pwscf, for system such a FeO, prints out the occupations as,
>
>   occupations
>  0.200  0.000  0.000  0.000  0.000
>  0.000  0.200  0.000  0.000  0.000
>  0.000  0.000  0.200  0.000  0.000
>  0.000  0.000  0.000  0.200  0.000
>  0.000  0.000  0.000  0.000  0.200
>
> These are obviously the orbital occupations of the Hubbard matrix.  I'm
> interested in using the final occupations obtained in a PWSCF
> calculation as initial guess occupations in a full potential code. What
> convention is used for these printed occupations i.e. cubic or spherical
> harmonic and are what is the exact ordering of the occupations? i.e.,
>
> yz          zx          xy        x2-y2       3z2-1
>
> Thanks in advance of the any information
>
> Sasha
>
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