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

[stefano de gironcoli]

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, kosuke.nakano at agc.com 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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