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 ======================== Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DTU Nanotech Ørsteds Plads, building 345E DK-2800 Kgs. Lyngby, DENMARK ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 29 51 /+33 6 47 53 66 52 (mobile) (Fr) +45 45 25 63 12/ +45 28 72 55 18 (mobile) (Dk) email: [email protected] /[email protected] Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ======================== ________________________________ De : [email protected] [[email protected]] de la part de Giovanni Cantele [[email protected]] 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 <[email protected]<mailto:[email protected]>> 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 <[email protected]<mailto:[email protected]>>: 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 _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum -- 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: [email protected]<mailto:[email protected]> 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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