<html><head></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">Dear Pavel,<div><br></div><div> at a first glance, it looks to me that your degauss is to large and the k-point sampling insufficient for magnetic calculations. This said, I don't understand why you get such a strange solution. With your initial choice of the angles you might be forcing some symmetry that prevents from reaching the ground state. Nevertheless, if you start from a magnetic configuration very far from the ground state you might get trapped in some local minima even with the correct symmetry, I suppose. </div><div><br></div><div>Beware that starting_magnetization should be between -1 and 1, see Doc/INPUT_PW.txt. </div><div>I remember that Paolo put some checks at some point. Which version of the code are you using?</div><div><br></div><div>Finally, unless you include spin-orbit coupling or you consider situations with frustrated magnetism there is no need of using the noncollinear scheme.</div><div><br></div><div>HTH</div><div><br></div><div>GS</div><div><br></div><div><div><div>Il giorno 01/dic/2010, alle ore 02.49, Lukashev Pavel ha scritto:</div><br class="Apple-interchange-newline"><blockquote type="cite">Dear All,<div><br></div><div>I am running a test calculation of bcc iron, to check if the relaxation of angle1 (theta) works correct for the non-collinear case. I have copied the file "<a href="http://fe.pen.in/">fe.pen.in</a>" from the examples provided on <a href="http://pwscf.org/">pwscf.org</a>, and added one more Fe atom (so, I have two Fe atom unit cell). I set angle1(1)=90; angle1(2)=0.0. After self-consistent calculation I expect these angles to be aligned (ferromagnetically). Yet, I end up getting very strange result, i.e. theta(1)=70.356498; theta(2)=19.684944. Does this mean that the relaxation of atomic magnetic moments is not very reliable in case of non-collinear calculation? This is first time I am trying to include non-collinearity in my calculation, therefore I don't have much to compare with. And I did not find any published work on non-collinear systems done with PWSCF. Any help on this issue is very appreciated. I attach my input file which also includes portion from output showing magnetization magnitude/direction.</div>
<div><br></div><div>Sincerely,</div><div><br></div><div><div>Pavel Lukashev, Ph.D.</div><div>Research Associate</div><div>UNL, Department of Physics & Astronomy</div><div>208 Theodore Jorgensen Hall</div><div>855 N. 16th Street</div>
<div>Lincoln, NE 68588-0299</div><div>Office: (402) 472-2400</div></div>
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<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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