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

[stefano de gironcoli]

ocupations are the projections of the KS states psi_kv on the localized 
atomic states phi_at^I_m of atom I (m=1,...,5=d_z2,d_xz,yz,dx2-y2,dxy)...

n_mm' = \sum_kv theta(\espilon_kv - epsilon_F) 
<psi_kv|\phi_at^I_m><phi_at^I_m'|psi_kv>

actually spin resolved..

eigenvectors and eigenvalues are the eigenvectors and eigenvalues of 
this 5x5 matrix

the n referred in the formula for U is the total Tr[ns(na)]

stefano

On 14/10/2015 06:59, Krishnaiah Kallamadi wrote:
> 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
>
>
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