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I find it a bit strange that you get such a small difference between magnetic and non magnetic solution...<br>
Even systems extremely close to magnetism such as Pd have a larger difference. <br>
You should give more information about your system (and input file.)<br>
<br>
Cyrille<br>
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<div style="font-family:Tahoma; font-size:13px"><b>Cyrille Barreteau</b><br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
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<div style="direction: ltr;" id="divRpF977705"><font color="#000000" face="Tahoma" size="2"><b>De :</b> pw_forum-bounces@pwscf.org [pw_forum-bounces@pwscf.org] de la part de Giovanni Cantele [giovanni.cantele@spin.cnr.it]<br>
<b>Envoyé :</b> vendredi 3 juillet 2015 11:58<br>
<b>À :</b> PWSCF Forum<br>
<b>Objet :</b> Re: [Pw_forum] Magnetization<br>
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<div>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).
<div class=""><br class="">
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<div class="">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?</div>
<div class=""><br class="">
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<div class="">Giovanni<br class="">
<div class=""><br class="">
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<blockquote type="cite" class="">
<div class="">On 01 Jul 2015, at 16:11, fadwa fad <<a href="mailto:fadwa.me18@gmail.com" class="" target="_blank">fadwa.me18@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">
<pre class="" style="line-height:21.2999992370605px; white-space:normal; font-family:'Segoe UI','Segoe UI Web Regular','Segoe UI Symbol','Helvetica Neue','BBAlpha Sans','S60 Sans',Arial,sans-serif; color:rgb(68,68,68); font-size:15px">Dear Giovanni <br class="" style="line-height:21.2999992370605px">Thanks so much</pre>
<pre class="" style="line-height:21.2999992370605px; white-space:normal; font-family:'Segoe UI','Segoe UI Web Regular','Segoe UI Symbol','Helvetica Neue','BBAlpha Sans','S60 Sans',Arial,sans-serif; color:rgb(68,68,68); font-size:15px"><span class="" style="line-height:21.2999992370605px">I did the three different initial magnetizations corresponding to a non
magnetic, a ferromagnetic and antiferromagnetic state, I found for ferromagnetic that : </span></pre>
<pre class="" style="line-height:21.2999992370605px; white-space:normal; font-family:'Segoe UI','Segoe UI Web Regular','Segoe UI Symbol','Helvetica Neue','BBAlpha Sans','S60 Sans',Arial,sans-serif; color:rgb(68,68,68); font-size:15px"><span class="" style="font-family:arial,sans-serif; font-size:small; line-height:normal; color:rgb(34,34,34)">total magnetization = 0.76 Bohr mag/cell </span></pre>
<pre class="" style="line-height:21.2999992370605px; white-space:normal; font-family:'Segoe UI','Segoe UI Web Regular','Segoe UI Symbol','Helvetica Neue','BBAlpha Sans','S60 Sans',Arial,sans-serif; color:rgb(68,68,68); font-size:15px"><span class="" style="color:rgb(34,34,34); font-family:arial,sans-serif; font-size:small; line-height:normal">absolute magnetization = 0.85 Bohr mag/cell</span></pre>
<pre class="" style="line-height:21.2999992370605px; white-space:normal; font-family:'Segoe UI','Segoe UI Web Regular','Segoe UI Symbol','Helvetica Neue','BBAlpha Sans','S60 Sans',Arial,sans-serif; color:rgb(68,68,68); font-size:15px"><span class="" style="line-height:21.2999992370605px">But when I compared the energies I found : -87.25674493 Ry for FM</span><span class="" style="line-height:21.2999992370605px">(highest energy)</span><span class="" style="line-height:21.2999992370605px">, </span><span class="" style="line-height:21.2999992370605px">-87.25674496 </span><span class="" style="line-height:21.2999992370605px"> </span><span class="" style="line-height:21.2999992370605px">Ry for AFM</span><span class="" style="line-height:21.2999992370605px"> and </span><span class="" style="line-height:21.2999992370605px">-87.25692574 Ry for NM (lowest energy). </span></pre>
<pre class="" style=""><span class="" style="color:rgb(68,68,68); font-family:'Segoe UI','Segoe UI Web Regular','Segoe UI Symbol','Helvetica Neue','BBAlpha Sans','S60 Sans',Arial,sans-serif; font-size:15px; line-height:21.2999992370605px; white-space:normal">so How can</span><span class="" style="color:rgb(68,68,68); font-family:'Segoe UI','Segoe UI Web Regular','Segoe UI Symbol','Helvetica Neue','BBAlpha Sans','S60 Sans',Arial,sans-serif; font-size:15px; line-height:21.2999992370605px; white-space:normal"> I </span><font class="" color="#444444" face="Segoe UI, Segoe UI Web Regular, Segoe UI Symbol, Helvetica Neue, BBAlpha Sans, S60 Sans, Arial, sans-serif"><span class="" style="font-size:15px; line-height:21.2999992370605px; white-space:normal">interpret this results? and my system is magnetic or not?</span></font></pre>
<pre class="" style=""><pre class="" style="line-height:21.2999992370605px; white-space:normal; font-family:'Segoe UI','Segoe UI Web Regular','Segoe UI Symbol','Helvetica Neue','BBAlpha Sans','S60 Sans',Arial,sans-serif; color:rgb(68,68,68); font-size:15px">Thanks so much<br class="" style="line-height:21.2999992370605px"><br class="" style="line-height:21.2999992370605px">Best Regards</pre></pre>
<pre class="" style=""><font class="" color="#444444" face="Segoe UI, Segoe UI Web Regular, Segoe UI Symbol, Helvetica Neue, BBAlpha Sans, S60 Sans, Arial, sans-serif"><span class="" style="font-size:15px; line-height:21.2999992370605px; white-space:normal"> </span></font></pre>
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<div class="gmail_extra"><br class="">
<div class="gmail_quote">2015-06-30 13:42 GMT+01:00 fadwa fad <span dir="ltr" class="">
<<a href="mailto:fadwa.me18@gmail.com" class="" target="_blank">fadwa.me18@gmail.com</a>></span>:<br class="">
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex; border-left:1px #ccc solid; padding-left:1ex">
<div dir="ltr" class="">Hi All,
<div class=""><br class="">
</div>
<div class="">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 ? </div>
<div class="">Any help will be highly appreciated.</div>
<div class=""><br class="">
</div>
<div class="">Kind Regards</div>
<span class="HOEnZb"><font class="" color="#888888">
<div class="">Fadwa </div>
<div class="">
<pre class="" style="font-family:courier,'courier new',monospace; font-size:14px; white-space:pre-wrap; word-wrap:break-word; margin-top:0px; margin-bottom:0px; line-height:19.600000381469727px"> </pre>
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<br class="">
<div class="">-- <br class="">
<br class="">
Giovanni Cantele, PhD<br class="">
CNR-SPIN<br class="">
c/o Dipartimento di Fisica<br class="">
Universita' di Napoli "Federico II"<br class="">
Complesso Universitario M. S. Angelo - Ed. 6<br class="">
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e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="" target="_blank">giovanni.cantele@spin.cnr.it</a><br class="">
Phone: +39 081 676910<br class="">
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Web page: <a href="http://people.na.infn.it/~cantele" class="" target="_blank">http://people.na.infn.it/~cantele</a><br class="">
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