[Pw_forum] t2g and eg states from output

[Matteo Cococcioni]

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
>  
> ------------------------------------------------------------------------
>
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-- 
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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
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