[Pw_forum] Magnetization

[BARRETEAU Cyrille]

I find it a bit strange that you get such a small difference between magnetic and non magnetic solution...
Even systems extremely close to magnetism such as Pd have a larger difference.
You should give more information about your system (and input file.)

Cyrille

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Cyrille Barreteau
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De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de Giovanni Cantele [giovanni.cantele at spin.cnr.it]
Envoyé : vendredi 3 juillet 2015 11:58
À : PWSCF Forum
Objet : Re: [Pw_forum] Magnetization

I would say that, strictly speaking, because the lowest energy solution corresponds to the most stable system, your system is not magnetic. However, in your case it seems that the energy difference between the different solutions is not that large (NM-FM ~ 2 meV).

Maybe, giving more details on your system and, possibly, input files, could help in understanding if your results are correct. For example: does the magnetic solution require a supercell? Did you carefully check the convergence with respect to the calculation parameters? If you use supercells and k-point sampling, you must, especially for so small energy differences, use k-point grids that are equivalent as far as convergence is concerned . What about the convergence with respect to cutoff?

Giovanni


On 01 Jul 2015, at 16:11, fadwa fad <fadwa.me18 at gmail.com<mailto:fadwa.me18 at gmail.com>> wrote:


Dear Giovanni
Thanks so much

I did the three different initial magnetizations corresponding to a non
magnetic, a ferromagnetic and antiferromagnetic state, I found for ferromagnetic that :

total magnetization = 0.76 Bohr mag/cell

absolute magnetization = 0.85 Bohr mag/cell

But when I compared the energies I found : -87.25674493 Ry for FM(highest energy),  -87.25674496  Ry for AFM and -87.25692574 Ry for NM (lowest energy).

so How can I interpret this results? and my system is magnetic or not?

Thanks so much

Best Regards



2015-06-30 13:42 GMT+01:00 fadwa fad <fadwa.me18 at gmail.com<mailto:fadwa.me18 at gmail.com>>:
Hi All,

I used  system that is not magnetic and I added some dopants to render it magnetic. My question is How can I know that the system become magnetic or not with pwscf? and which type of magnetization is it ?
Any help will be highly appreciated.

Kind Regards
Fadwa



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Giovanni Cantele, PhD
CNR-SPIN
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Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
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