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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100726/216056d0/attachment.htm
