Dear Kosuke Nakano,
the total charge option acts on deciding the number of states used
and how to fix the fermi energy/chemical potential.
the occupation matrix return the projection of the occupied manifold
(determined by the previous recipe) on the localized states so it should
be what one expects it to be.
so yes it looks like it's Ni ~ +2 (d8) but with partial occupation
of the eg orbitals and NOT spin polarized... Is this what you
expect/desire ?.
Did you suggest a starting magnetization to see it the system does not
prefer being d5_up d3_dw ?
stefano
On 13/01/2017 05:26, [email protected] wrote:
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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