<div dir="ltr">Indeed... I hadn't realized it. Thanks, Giuseppe.<div><br></div><div>M</div><div><br></div><div><div style="font-family:arial,sans-serif;font-size:13px">---</div><div style="font-family:arial,sans-serif;font-size:13px">
<br></div><div style="font-family:arial,sans-serif;font-size:13px">Prof. Dr. Marcos Verissimo Alves</div><div style="font-family:arial,sans-serif;font-size:13px">Prof. Adjunto I, Curso de Física Computacional</div><div style="font-family:arial,sans-serif;font-size:13px">
Instituto de Ciências Exatas, Polo Universitário de Volta Redonda</div><div style="font-family:arial,sans-serif;font-size:13px">Universidade Federal Fluminense</div><div style="font-family:arial,sans-serif;font-size:13px">
Volta Redonda - RJ, Brasil</div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Nov 7, 2013 at 7:56 AM, Giuseppe Mattioli <span dir="ltr"><<a href="mailto:giuseppe.mattioli@ism.cnr.it" target="_blank">giuseppe.mattioli@ism.cnr.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
Dear Marcos<br>
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<br>
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<br>
statement<br>
<br>
No symmetry found<br>
<br>
HTH<br>
<br>
Giuseppe<br>
<div><div class="h5"><br>
On Wednesday 06 November 2013 23:39:55 Marcos Veríssimo Alves wrote:<br>
> Hi all,<br>
><br>
> I have a supercell for a honeycomb lattice with a vacancy for which I would<br>
> like to perform spin-polarized calculations. The three nearest-neighbors of<br>
> the atom that was removed to create the vacancy belong to the same<br>
> sub-lattice, but I would like to have one of them start with spin up and<br>
> the other two spin down, and see what the final state of the system will<br>
> be. I would like to allow for the remaining atoms to end with whichever<br>
> spin, up or down, the SCF process determines to be the most favorable.<br>
><br>
> Would it be enough to give these three atoms different labels, and the same<br>
> label for all the rest of the atoms? For example, suppose I called the<br>
> three atoms surrounding the vacancy C1, C2 and C3, and the remaining atoms<br>
> (next-nearest-neighbors of the atom removed, and beyond) simply C4. Would<br>
> this allow the remaining atoms to end with whatever spin orientation is<br>
> more favorable, or would there be some symmetry restriction that would not<br>
> allow, for example, a ferrimagnetic state with such labeling?<br>
><br>
> Best regards,<br>
><br>
> Marcos Verissimo Alves<br>
><br>
> ---<br>
><br>
> Prof. Dr. Marcos Verissimo Alves<br>
> Prof. Adjunto I, Curso de Física Computacional<br>
> Instituto de Ciências Exatas, Polo Universitário de Volta Redonda<br>
> Universidade Federal Fluminense<br>
> Volta Redonda - RJ, Brasil<br>
<br>
<br>
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Giuseppe Mattioli<br>
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