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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