Hi, all: I have a question about tot_charge flag with DFT+U calculations
I would like to calculate d state of transition metal with tot_charge flag. I know that tot_charge flag with DFT+U calculations is valid as written in <http://qe-forge.org/pipermail/pw_forum/2015-August/107486.html> I am wondering if occupation matrices are also valid in tot_charge flag with DFT+U calculations. For example, I obtained the following occupation matrices with a finite tot_charge(+4) The system has 24 atoms and 4 of them are Ni atoms. --The final result-- atom 1 Tr[ns(na)] (up, down, total) = 4.26150 4.08319 8.34469 <- Ni (+2, d8?) spin 1 eigenvalues: 0.658 0.658 0.981 0.982 0.982 eigenvectors: 0.000 0.000 0.996 0.003 0.002 0.588 0.074 0.000 0.291 0.046 0.074 0.588 0.001 0.046 0.291 0.038 0.300 0.002 0.089 0.571 0.300 0.038 0.001 0.571 0.090 occupations: 0.981 -0.000 -0.000 -0.000 -0.000 -0.000 0.768 0.000 -0.000 0.153 -0.000 0.000 0.768 0.153 -0.000 -0.000 -0.000 0.153 0.873 -0.000 -0.000 0.153 -0.000 -0.000 0.873 spin 2 eigenvalues: 0.649 0.649 0.923 0.931 0.931 eigenvectors: 0.000 0.000 1.000 0.000 0.000 0.649 0.018 0.000 0.078 0.255 0.018 0.649 0.000 0.255 0.078 0.009 0.324 0.000 0.510 0.157 0.324 0.009 0.000 0.157 0.510 occupations: 0.923 0.000 0.000 0.000 0.000 0.000 0.743 0.000 0.000 0.133 0.000 0.000 0.743 0.133 0.000 0.000 0.000 0.133 0.837 0.000 0.000 0.133 0.000 0.000 0.837 atomic mag. moment = 0.178309 I am wondering if it means Ni(+2, d8) or not. Best regards Kosuke Nakano Asahi Glass Co., Japan.
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