Hi Mansoureh to me your interpretation looks right. I would add that the singlet state has a z^2 symmetry. In fact the order of the d states in the code is: z^2 xz yz x^2-y^2 xy and the singlet occupied state has components 1 0 0 0 0
Matteo Mansoureh Pashangpour wrote: > > Dear all > > Please help me to describe this output. Output of a GGA+U nsf run is > as follows. (This system has a trigonally distorted (D3d) of > octahedral symmetry (MO6) with). ( orbital 3d6) > > Is my description correct? > > In this output for atom1 all majority spins (spin1) are occupied. The > majority spins contains one singlet (eigenvector 1) and two doublets > (eigenvectors 1,2 and eigenvector 3, 4). For atom1 (spin2), one of > minority spin is occupied and other minority spins are empty. The > occupied minority spin is singlet and Two doublets in minority spin > are unoccupied. The singlet is lower than doublets. > > Thanks in advance for your helping > > Mansoureh Pashangpour > > Islamic Azad University, > > Science & research branch > > Tehran, IRAN. > > Parameters of the lda+U calculation: > Number of iteration with fixed ns = 0 > Starting ns and Hubbard U : > enter write_ns > U( 1) = 0.0000 U( 2) = 0.0000 U( 3) = 4.0500 U( 4) > = 4.0500 > alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = > 0.0000 alpha( 4) = 0.0000 > atom 1 Tr[ns(na)]= 6.5161025 > atom 1 spin 1 > eigenvalues: 0.9939275 0.9939275 0.9944132 0.9944132 0.9960317 > eigenvectors > 1 0.0000000 -0.6391294 -0.3462545 -0.3271294 -0.6038276 > 2 0.0000000 -0.3462545 0.6391294 0.6038276 -0.3271294 > 3 0.0000000 -0.0863314 0.6812990 -0.7211301 0.0913786 > 4 -0.0000000 -0.6812990 -0.0863314 0.0913786 0.7211301 > 5 1.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 > occupations > 0.996 0.000 -0.000 0.000 0.000 > 0.000 0.994 0.000 -0.000 -0.000 > -0.000 0.000 0.994 -0.000 -0.000 > 0.000 -0.000 -0.000 0.994 -0.000 > 0.000 -0.000 -0.000 -0.000 0.994 > atom 1 spin 2 > eigenvalues: 0.0634753 0.0634753 0.2104542 0.2104542 0.9955304 > eigenvectors > 1 -0.0000000 0.0317884 -0.6764254 0.7350136 -0.0345418 > 2 -0.0000000 -0.6764254 -0.0317884 0.0345418 0.7350136 > 3 0.0000000 -0.6541234 -0.3369878 -0.3101263 -0.6019830 > 4 0.0000000 -0.3369878 0.6541234 0.6019830 -0.3101263 > 5 1.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 > occupations > 0.996 0.000 -0.000 0.000 0.000 > 0.000 0.143 0.000 -0.000 0.073 > -0.000 0.000 0.143 0.073 -0.000 > 0.000 -0.000 0.073 0.131 -0.000 > 0.000 0.073 -0.000 -0.000 0.131 > atom 2 Tr[ns(na)]= 6.5161680 > atom 2 spin 1 > eigenvalues: 0.0634805 0.0634805 0.2104807 0.2104807 0.9955312 > eigenvectors > 1 -0.0000000 0.0316770 -0.6764602 0.7349922 -0.0344179 > 2 -0.0000000 -0.6764602 -0.0316770 0.0344179 0.7349922 > 3 0.0000000 -0.6544993 -0.3361977 -0.3094241 -0.6023774 > 4 0.0000000 -0.3361977 0.6544993 0.6023774 -0.3094241 > 5 1.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 > occupations > 0.996 0.000 -0.000 0.000 0.000 > 0.000 0.143 0.000 -0.000 0.073 > -0.000 0.000 0.143 0.073 -0.000 > 0.000 -0.000 0.073 0.131 -0.000 > 0.000 0.073 -0.000 -0.000 0.131 > atom 2 spin 2 > eigenvalues: 0.9939283 0.9939283 0.9944132 0.9944132 0.9960313 > eigenvectors > 1 0.0000000 -0.6382822 -0.3467668 -0.3280918 -0.6039077 > 2 0.0000000 -0.3467668 0.6382822 0.6039077 -0.3280918 > 3 0.0000000 -0.0865899 0.6817997 -0.7206079 0.0915186 > 4 -0.0000000 -0.6817997 -0.0865899 0.0915186 0.7206079 > 5 1.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 > occupations > 0.996 0.000 -0.000 0.000 0.000 > 0.000 0.994 0.000 -0.000 -0.000 > -0.000 0.000 0.994 -0.000 -0.000 > 0.000 -0.000 -0.000 0.994 -0.000 > 0.000 -0.000 -0.000 -0.000 0.994 > nsum = 13.0322704 > exit write_ns > > ------------------------------------------------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056 Fax +1 612 626 7246 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
