<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><br><div><div>Il giorno 08/giu/2011, alle ore 09.55, Gabriele Sclauzero ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Hello German,<div><br><div><div>Il giorno 01/giu/2011, alle ore 23.02, German Samolyuk ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>I withdraw my question. It works with nosym=true.<br>German<br><br><br>---------- Forwarded message ----------<br>From: German Samolyuk <<a href="mailto:samolyuk@gmail.com">samolyuk@gmail.com</a>><br>Date: Wed, May 18, 2011 at 10:25 AM<br>Subject: pwscf: energy convergence of noncollinear with spin-orbit calculations<br>To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br><br><br>Dear qe users,<br><br>I'm trying to calculate total energy of artificial FCC PtFe compound<br>with magnetic moment (MM) along z- and x-directionsi (MAE).<br><br>In order to supress oscillation of moment direction I used for MM||z calculation<br>input instructions<br><br> constrained_magnetization = 'total direction' ,<br> fixed_magnetization(1) = 0.0,<br> fixed_magnetization(2) = 0.0,<br> fixed_magnetization(3) = 1.0,<br><br></div></blockquote><div><br></div><div>If it is v.>4.2, then a</div></div></div></div></blockquote></div><div><br></div>Sorry, this line slipped in the reply from a previous edit. Just ignore it...<div><br></div><div>GS<br><div><div>
<span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-size: medium; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; "><div><span class="Apple-style-span" style="color: rgb(126, 126, 126); font-size: 16px; font-style: italic; "><br class="Apple-interchange-newline">§ Gabriele Sclauzero, EPFL SB ITP CSEA</span></div><div><font class="Apple-style-span" color="#7E7E7E"><i> PH H2 462, Station 3, CH-1015 Lausanne</i></font></div></span>
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