<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; "><div><br></div>In the first message you were speaking about fixing the total magnetization, here you do something different. Anyway I'm happy for you that you could converge the calculations. <div>It's a bit curious that you get converge only with nosym=true. What is the symmetry found by the code at the beginning of the run?<div><div><br><div><div>Il giorno 13/giu/2011, alle ore 21.39, German Samolyuk ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite"><div>Hello Gabriele,<br><br>Thank you for your response and advices.<br><br>I used version 4.2.1<br><br>the actual (final) input contains instructions:<br><br>for magnetization along z-direction<br><br>starting_magnetization(1) = 0.1,<br>starting_magnetization(2) = 0.4,<br> noncolin = .true. ,<br> angle1(1) = 0,<br> angle1(2) = 0,<br> angle2(1) = 0,<br> angle2(2) = 0,<br> lspinorb = .true. ,<br> constrained_magnetization = 'atomic direction' ,<br> lambda = 0.3,<br> nosym = .true.,<br><br>and magnetization perpendicular to z-direction<br><br>starting_magnetization(1) = 0.1,<br>starting_magnetization(2) = 0.4,<br> noncolin = .true. ,<br> angle1(1) = 90,<br> angle1(2) = 90,<br> angle2(1) = 0,<br> angle2(2) = 0,<br> lspinorb = .true. ,<br> constrained_magnetization = 'atomic direction' ,<br> lambda = 0.3,<br> nosym = .true.,<br><br>the resulting energies looks reasonable and convergence is really fast.<br></div></blockquote><div><br></div><div>The constraint (penalty) energy should be almost zero at convergence. Could you obtain that with such a small lambda?</div><div><br></div><div><br></div><div>Regards,</div><div><br></div><div>Gabriele</div><div><br></div><br><blockquote type="cite"><div><br>Thank you for advice with degauss value. I'll check dependence from it.<br><br>Best,<br><br>German<br><br><br>On Wed, Jun 8, 2011 at 3:55 AM, Gabriele Sclauzero <<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>> wrote:<br><blockquote type="cite">Hello German,<br></blockquote><blockquote type="cite">Il giorno 01/giu/2011, alle ore 23.02, German Samolyuk ha scritto:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I withdraw my question. It works with nosym=true.<br></blockquote><blockquote type="cite">German<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">---------- Forwarded message ----------<br></blockquote><blockquote type="cite">From: German Samolyuk <<a href="mailto:samolyuk@gmail.com">samolyuk@gmail.com</a>><br></blockquote><blockquote type="cite">Date: Wed, May 18, 2011 at 10:25 AM<br></blockquote><blockquote type="cite">Subject: pwscf: energy convergence of noncollinear with spin-orbit<br></blockquote><blockquote type="cite">calculations<br></blockquote><blockquote type="cite">To: PWSCF Forum <<a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a>><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Dear qe users,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">I'm trying to calculate total energy of artificial FCC PtFe compound<br></blockquote><blockquote type="cite">with magnetic moment (MM) along z- and x-directionsi (MAE).<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">In order to supress oscillation of moment direction I used for MM||z<br></blockquote><blockquote type="cite">calculation<br></blockquote><blockquote type="cite">input instructions<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> constrained_magnetization = 'total direction' ,<br></blockquote><blockquote type="cite"> fixed_magnetization(1) = 0.0,<br></blockquote><blockquote type="cite"> fixed_magnetization(2) = 0.0,<br></blockquote><blockquote type="cite"> fixed_magnetization(3) = 1.0,<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">If it is v.>4.2, then a<br></blockquote><blockquote type="cite">Are you sure that this is what you want?<br></blockquote><blockquote type="cite">From the Doc/INPUT_PW:<br></blockquote><blockquote type="cite"> 'total direction':<br></blockquote><blockquote type="cite"> the angle theta of the total magnetization<br></blockquote><blockquote type="cite"> with the z axis (theta =<br></blockquote><blockquote type="cite">fixed_magnetization(3))<br></blockquote><blockquote type="cite"> is constrained:<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> LAMBDA * ( arccos(magnetization(3)/mag_tot) -<br></blockquote><blockquote type="cite">theta )**2<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"> where mag_tot is the modulus of the total<br></blockquote><blockquote type="cite">magnetization.<br></blockquote><blockquote type="cite">Then fixed_magnetization(3) = 1.0 does not correspond to the magnetization<br></blockquote><blockquote type="cite">along the z axis (but you should reach the corresponding constrained<br></blockquote><blockquote type="cite">solution anyway, even if different from what you actually want).<br></blockquote><blockquote type="cite">Can you please specify which version of the code you've been using?<br></blockquote><blockquote type="cite">Could you try to compare v.4.1.1 with v.4.3.1 (using the correct value for<br></blockquote><blockquote type="cite">theta=fixed_magnetization(3))<br></blockquote><blockquote type="cite">The constraining potential implemented is different: in the most recent<br></blockquote><blockquote type="cite">version it should work also for theta=90° (magnetization along x), while in<br></blockquote><blockquote type="cite">the previous you could get into troubles, since it was defined as:<br></blockquote><blockquote type="cite"> LAMBDA * ( magnetization(1) -<br></blockquote><blockquote type="cite">magnetization(3)*tan(theta) )**2<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Also convergency should be better in the 4.3.1, though I'm not sure of that.<br></blockquote><blockquote type="cite">You should try to start with local magnetizations on Pt and Fe close to the<br></blockquote><blockquote type="cite">desired target direction. It would be nice if you perform this test.<br></blockquote><blockquote type="cite">Also, reporting only the total energy oscillations is not that useful. You<br></blockquote><blockquote type="cite">should at least report the magnitude and angles of the total magnetization<br></blockquote><blockquote type="cite">while the calculation is going.<br></blockquote><blockquote type="cite">Further advice: from your input, perhaps degauss=0.02 is not enough to get<br></blockquote><blockquote type="cite">accurate magnetizations. I would use at least 0.01, better 0.005.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">HTH<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">GS<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">However I can not reach total energy convergence and it looks like I<br></blockquote><blockquote type="cite">still have direction oscillation of MM.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">What can be done to resolve this problem?<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">Thank you in advance.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">The complete input file for MM||z is and energy accuracy output file<br></blockquote><blockquote type="cite">are attached.<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">German Samolyuk,<br></blockquote><blockquote type="cite">ORNL, USA<br></blockquote><blockquote type="cite"><ptfe.pw.in><accu.out>_______________________________________________<br></blockquote><blockquote type="cite">Pw_forum mailing list<br></blockquote><blockquote type="cite"><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></blockquote><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">§ Gabriele Sclauzero, EPFL SB ITP CSEA<br></blockquote><blockquote type="cite"> PH H2 462, Station 3, CH-1015 Lausanne<br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite">_______________________________________________<br></blockquote><blockquote type="cite">Pw_forum mailing list<br></blockquote><blockquote type="cite"><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br></blockquote><blockquote type="cite"><a href="http://www.democritos.it/mailman/listinfo/pw_forum">http://www.democritos.it/mailman/listinfo/pw_forum</a><br></blockquote><blockquote type="cite"><br></blockquote><blockquote type="cite"><br></blockquote>_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>http://www.democritos.it/mailman/listinfo/pw_forum<br></div></blockquote></div><br><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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