In principle they should agree. Is this block of the density matrix really corresponding to atom 1 and the corresponding spin?
________________________________ From: Wien <[email protected]> on behalf of ??? <[email protected]> Sent: Thursday, January 30, 2020 11:23 AM To: [email protected] Subject: [Wien] something about the density matrix 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 ------------------------------------------------------------------------------------------------------------------------------------------- :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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