Indeed... I hadn't realized it. Thanks, Giuseppe. M
--- Prof. Dr. Marcos Verissimo Alves Prof. Adjunto I, Curso de F?sica Computacional Instituto de Ci?ncias Exatas, Polo Universit?rio de Volta Redonda Universidade Federal Fluminense Volta Redonda - RJ, Brasil On Thu, Nov 7, 2013 at 7:56 AM, Giuseppe Mattioli < giuseppe.mattioli at ism.cnr.it> wrote: > > Dear Marcos > You are already breaking the symmetry of your system by creating a vacancy > and by indicating different starting magnetizations on the C1, C2 and C3 > atoms. The C4 atoms should be therefore free to find their preferred spin > state. However, to be sure, launch the job and check that it contains the > statement > > No symmetry found > > HTH > > Giuseppe > > On Wednesday 06 November 2013 23:39:55 Marcos Ver?ssimo Alves wrote: > > Hi all, > > > > I have a supercell for a honeycomb lattice with a vacancy for which I > would > > like to perform spin-polarized calculations. The three nearest-neighbors > of > > the atom that was removed to create the vacancy belong to the same > > sub-lattice, but I would like to have one of them start with spin up and > > the other two spin down, and see what the final state of the system will > > be. I would like to allow for the remaining atoms to end with whichever > > spin, up or down, the SCF process determines to be the most favorable. > > > > Would it be enough to give these three atoms different labels, and the > same > > label for all the rest of the atoms? For example, suppose I called the > > three atoms surrounding the vacancy C1, C2 and C3, and the remaining > atoms > > (next-nearest-neighbors of the atom removed, and beyond) simply C4. Would > > this allow the remaining atoms to end with whatever spin orientation is > > more favorable, or would there be some symmetry restriction that would > not > > allow, for example, a ferrimagnetic state with such labeling? > > > > Best regards, > > > > Marcos Verissimo Alves > > > > --- > > > > Prof. Dr. Marcos Verissimo Alves > > Prof. Adjunto I, Curso de F?sica Computacional > > Instituto de Ci?ncias Exatas, Polo Universit?rio de Volta Redonda > > Universidade Federal Fluminense > > Volta Redonda - RJ, Brasil > > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et ?gaux en droits. Les distinctions sociales > ne peuvent ?tre fond?es que sur l'utilit? commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la libert?, > la propri?t?, la s?ret? et la r?sistance ? l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM) > Tel + 39 06 90672836 - Fax +39 06 90672316 > E-mail: <giuseppe.mattioli at ism.cnr.it> > ResearcherID: F-6308-2012 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131107/7fd0c4aa/attachment.html
