[Pw_forum] A question about tot_charge flag with DFT+U calculations

[kosuke.nakano at agc.com]

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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