[Pw_forum] occupancies d state from occupation matrix.

[Gianluca Giovannetti]

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://lists.quantum-espresso.org/pipermail/users/attachments/20100304/dfe3c23c/attachment.html>