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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100727/7727bbda/attachment.htm
