[Pw_forum] t2g and eg states from output

[Mansoureh Pashangpour]

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
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