[Pw_forum] Magnetization

[Giovanni Cantele]

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> 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
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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