[Wien] something about the density matrix

[姜若诗]

Dear all, 

I have a question, below is the data of case.scf.
Why the trace of the density matrix is not consistent with the :QTL001, partial charges sphere of the d orbital(L = 2)? Did something wrong?

Looking forward to your reply. Thank you.

Regards,
Jasmine


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:POS001: ATOM   -1 X,Y,Z = 0.75000 0.75000 0.50000  MULT= 4  ZZ= 28.000  Ni1

       LMMAX 16
       LM=   0 0  1 0  2 0  2 2  3 0  3 2  4 0  4 2  4 4  5 0  5 2  5 4  6 0  6 2  6 4  6 6

:CHA001: TOTAL VALENCE CHARGE INSIDE SPHERE   1 =   7.4660    (RMT=  1.9800 )
:PCS001: PARTIAL CHARGES SPHERE =  1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ
:QTL001: 0.1192 3.0914 4.2412 0.0112 1.0134 1.0390 1.0389 0.8706 0.8050 0.8816 0.8877 0.7962
        Q-s-low E-s-low   Q-p-low E-p-low   Q-d-low E-d-low   Q-f-low E-f-low
:EPL001:  0.0137 -0.7431    3.0018 -4.1369    0.0179 -0.6935    0.0022 -0.7084
        Q-s-hi  E-s-hi    Q-p-hi  E-p-hi    Q-d-hi  E-d-hi    Q-f-hi  E-f-hi
:EPH001:  0.1054  0.2634    0.0897  0.2885    4.2235  0.4988    0.0092  0.3393


 Density matrix      block, real part.  L= 2
         0.28001  0.00000  0.01533  0.00000 -0.01255
         0.00000  0.27989  0.00000 -0.01501  0.00000
         0.01533  0.00000  0.28883  0.00000  0.01533
         0.00000 -0.01501  0.00000  0.27989  0.00000
        -0.01255  0.00000  0.01533  0.00000  0.28001
 Density matrix, imag part
         0.00000  0.00000  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00000  0.00000
         0.00000  0.00000  0.00000  0.00000  0.00000
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