Dear All, i have performed LDA+U calculations and i want to know the occupancies of d states. can i get it from occupation matrix printed in the output file? For example PW gives me:
atom 4 Tr[ns(na)]= 7.4651394 atom 4 spin 1 eigenvalues: 0.4830637 0.5075106 0.5192560 0.6802564 0.6865322 eigenvectors 1 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 2 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 3 -0.7160583 0.0000000 0.0000000 0.6980405 0.0000000 4 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 5 -0.6980405 0.0000000 0.0000000 -0.7160583 0.0000000 occupations 0.601 0.000 0.000 0.084 0.000 0.000 0.680 0.000 0.000 0.000 0.000 0.000 0.483 0.000 0.000 0.084 0.000 0.000 0.605 0.000 0.000 0.000 0.000 0.000 0.508 atom 4 spin 2 eigenvalues: 0.8843330 0.9084008 0.9152566 0.9213736 0.9591566 eigenvectors 1 -0.0108812 0.0000000 0.0000000 -0.9999408 0.0000000 2 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 3 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 4 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 5 -0.9999408 0.0000000 0.0000000 0.0108812 0.0000000 occupations 0.959 0.000 0.000 -0.001 0.000 0.000 0.915 0.000 0.000 0.000 0.000 0.000 0.921 0.000 0.000 -0.001 0.000 0.000 0.884 0.000 0.000 0.000 0.000 0.000 0.908 can i say: n_down_z2=0.959, n_down_xz=0.915 n_down_yz=0.921 n_down_x2-y2=0.884 n_down_xy=0.908 ? thank you. Gianluca -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100304/dfe3c23c/attachment.htm
