[Pw_forum] Magnetization

[fadwa fad]

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>:

> 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
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150701/29f4083d/attachment.html>