Thanks alot On Wed, Oct 14, 2015 at 11:11 AM, stefano de gironcoli <[email protected]> wrote:
> > 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 > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards, K.Krishna JRF, AcSIR-RE CSIR-SERC
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