Dear Stefano, Thank you for your prompt reply.
> 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) Thank you. This is what I expected. > but with partial occupation of the eg orbitals and NOT spin polarized... > Is this what you expect/desire ?. The system is a test one. I'm sorry I didn't make it clear enough … Best regards. Kosuke Nakano Asahi Glass Co., Japan. From: [email protected] [mailto:[email protected]] On Behalf Of stefano de gironcoli Sent: Friday, January 13, 2017 5:04 PM To: [email protected] Subject: Re: [Pw_forum] A question about tot_charge flag with DFT+U calculations 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]<mailto:[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><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. _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
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