[Pw_forum] Non-collinear calculations: magnetic moment relaxation

[Andrea Dal Corso]

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
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
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