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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131106/25610547/attachment.html
