Dear <span>Stefano</span><br><div class="gmail_quote">Thanks<br>Ih has dont want any things whic conflict with nature, I want to calculate GMR (in the situation with out any magnetic field there is an exchange coupling which leads to different magnetization, But this kind of exchange coupling do'nt colculated in Q.E so it must be intered artifically)<br>
Thanks for your answers<br><br>Mohsen Modarersi<br><br><br><br><br><br>On Mon, Nov 30, 2009 at 10:32 AM, Stefano Baroni <span dir="ltr"><<a href="mailto:baroni@sissa.it">baroni@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<div style="">If what you want is different from what Mother Nature wants (or, rather from the caricature of Mother Nature's willings given by DFT/GGA/etc.) the only way is to use magnetic constraints. They used to be implemented. Don't know what the current situation of the implemenattion is. You can try without constraints to start with ... SB<div>
<div><div><div></div><div class="h5"><div><div>On Nov 30, 2009, at 7:32 AM, mohsen modaresi wrote:</div><br><blockquote type="cite">Dear Paolo<br>Thanks for your answer<br>But I want a situation which atoms have different magnetization at the final, <br>
is there any suggestion?<br>Thanks<br><br>Mohsen Modaresi<br><br><div class="gmail_quote">On Sun, Nov 29, 2009 at 1:19 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:giannozz@democritos.it" target="_blank">giannozz@democritos.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div><br> On Nov 29, 2009, at 9:39 , mohsen modaresi wrote:<br> <br> > 1) A and B have parallel magnetization direction<br>
> 2) A and C have anti parallel magnetization direction<br> > could i inter this deference in calculation<br> <br> </div>with an appropriate usage of "starting_magnetization"<br> you should be able to select between a final state of<br>
type 1) or 2). Energy differences may turn out to be<br> VERY small, though<br> <br> Paolo<br> ---<br> Paolo Giannozzi, Dept of Physics, University of Udine<br> via delle Scienze 208, 33100 Udine, Italy<br> Phone +39-0432-558216, fax +39-0432-558222<br>
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<div><div style="margin: 0px;"><font size="3"><span style="font-size: 12px;">---</span></font></div><div style="margin: 0px;"><font size="3"><span style="font-size: 12px;">Stefano Baroni - SISSA</span></font><font size="3"><span style="font-size: 12px;"> </span></font><font size="3"><span style="font-size: 12px;">&</span></font><font size="3"><span style="font-size: 12px;"> </span></font><font size="3"><span style="font-size: 12px;">DEMOCRITOS National Simulation Center - Trieste</span></font></div>
<div style="margin: 0px;"><font size="3"><span style="font-size: 12px;"><a href="http://stefano.baroni.me" target="_blank">http://stefano.baroni.me</a> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)</span></font></div>
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<div style="margin: 0px;"><font size="3"><span style="font-size: 12px;"><br></span></font></div></span></div><div style="margin: 0px;"><font size="3"><span style="font-size: 12px;">Please, if possible, don't</span></font><font size="3"><span style="font-size: 12px;"> </span></font><font size="3"><span style="font-size: 12px;">send me MS Word or PowerPoint attachments</span></font></div>
<div style="margin: 0px;"><font size="3"><span style="font-size: 12px;">Why? See:</span></font><font size="3"><span style="font-size: 12px;"> </span></font><font color="#0023e9" size="3"><span style="font-size: 12px;"><a href="http://www.gnu.org/philosophy/no-word-attachments.html" target="_blank">http://www.gnu.org/philosophy/no-word-attachments.html</a></span></font></div>
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