k-point sampling is important in this problem. It works (meaning that the magnetic moments become parallel) for me with smearing='mp' and
K-POINTS AUTOMATIC 4 4 4 1 1 1 Andrea On Tue, 2010-11-30 at 17:49 -0800, Lukashev Pavel wrote: > 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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
