Dear Pavel, 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.
Beware that starting_magnetization should be between -1 and 1, see Doc/INPUT_PW.txt. I remember that Paolo put some checks at some point. Which version of the code are you using? Finally, unless you include spin-orbit coupling or you consider situations with frustrated magnetism there is no need of using the noncollinear scheme. HTH GS Il giorno 01/dic/2010, alle ore 02.49, Lukashev Pavel ha scritto: > Dear All, > > 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 "fe.pen.in" from the examples provided on pwscf.org, 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. > > Sincerely, > > Pavel Lukashev, Ph.D. > Research Associate > UNL, Department of Physics & Astronomy > 208 Theodore Jorgensen Hall > 855 N. 16th Street > Lincoln, NE 68588-0299 > Office: (402) 472-2400 > <Fe-noncollinear.txt>_______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum ? Gabriele Sclauzero, EPFL SB ITP CSEA PH H2 462, Station 3, CH-1015 Lausanne -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101201/8d42524c/attachment.htm
