<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">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=""></div><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=""></div><div class="">Giovanni<br class=""><div class=""><br class=""></div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 01 Jul 2015, at 16:11, fadwa fad <<a href="mailto:fadwa.me18@gmail.com" class="">fadwa.me18@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><pre 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" class="">Dear Giovanni <br style="line-height:21.2999992370605px" class="">Thanks so much</pre><pre 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" class=""><span style="line-height:21.2999992370605px" class="">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 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" class=""><span style="font-family:arial,sans-serif;font-size:small;line-height:normal;color:rgb(34,34,34)" class="">total magnetization = 0.76 Bohr mag/cell </span></pre><pre 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" class=""><span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:small;line-height:normal" class="">absolute magnetization = 0.85 Bohr mag/cell</span></pre><pre 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" class=""><span style="line-height:21.2999992370605px" class="">But when I compared the energies I found : -87.25674493 Ry for FM</span><span style="line-height:21.2999992370605px" class="">(highest energy)</span><span style="line-height:21.2999992370605px" class="">, </span><span style="line-height:21.2999992370605px" class="">-87.25674496 </span><span style="line-height:21.2999992370605px" class=""> </span><span style="line-height:21.2999992370605px" class="">Ry for AFM</span><span style="line-height:21.2999992370605px" class=""> and </span><span style="line-height:21.2999992370605px" class="">-87.25692574 Ry for NM (lowest energy). </span></pre><pre style="" class=""><span 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" class="">so How can</span><span 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" class=""> I </span><font color="#444444" face="Segoe UI, Segoe UI Web Regular, Segoe UI Symbol, Helvetica Neue, BBAlpha Sans, S60 Sans, Arial, sans-serif" class=""><span style="font-size:15px;line-height:21.2999992370605px;white-space:normal" class="">interpret this results? and my system is magnetic or not?</span></font></pre><pre style="" class=""><pre 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" class="">Thanks so much<br style="line-height:21.2999992370605px" class=""><br style="line-height:21.2999992370605px" class="">Best Regards</pre></pre><pre style="" class=""><font color="#444444" face="Segoe UI, Segoe UI Web Regular, Segoe UI Symbol, Helvetica Neue, BBAlpha Sans, S60 Sans, Arial, sans-serif" class=""><span style="font-size:15px;line-height:21.2999992370605px;white-space:normal" class=""> </span></font></pre></div><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" target="_blank" class="">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 color="#888888" class=""><div class="">Fadwa </div><div class=""><pre 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;" class=""> </pre></div></font></span></div>
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-- <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="">Via Cintia, I-80126, Napoli, Italy<br class="">e-mail: <a href="mailto:giovanni.cantele@spin.cnr.it" class="">giovanni.cantele@spin.cnr.it</a><br class="">Phone: +39 081 676910<br class="">Skype contact: giocan74<br class=""><br class="">ResearcherID: <a href="http://www.researcherid.com/rid/A-1951-2009" class="">http://www.researcherid.com/rid/A-1951-2009</a><br class="">Web page: <a href="http://people.na.infn.it/~cantele" class="">http://people.na.infn.it/~cantele</a><br class="">
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