[Wien] different MLD for bcc structure for magnetic equivalent directions M001, M010 and M100

[Laurence Marks]

I will third the comment that not using a shifted cell might be important
(might). In some cells  shifting the k-point origin with MSR1a leads to
slightly unbalanced forces which are hard to converge to the "right"
symmetric result. If the forces are slightly off, this is an indication
that the density is also slightly off. Exactly why this occurs I do not
know, I suspect very soft modes associated with numerical errors in finite
arithmetic.

N.B., Wien2k is quite good with these numerical errors. I've noticed that
Vasp calculations that collaborators have done often have much larger
symmetry breaking.

On Sun, Nov 26, 2017 at 11:39 AM, Karel Vyborny <vybornyk at fzu.cz> wrote:

> I suppose that this does not have to do (much) with centering the mesh.
> My guess based on other QMO calculations is that some contributions to
> mat. els. of e.g. vx*vx from different parts of the BZ don't cancel
> (numerically) even if they actually should.
>
> It is instructive to repeat the calculation without SO and see how big the
> difference between sig_xx and sig_yy (for any M direction) is then.
>
> Cheers,
>
> Karel
>
>
> --- x ---
> dr. Karel Vyborny
> Fyzikalni ustav AV CR, v.v.i.
> Cukrovarnicka 10
> Praha 6, CZ-16253
> tel: +420220318459
>
>
> On Sun, 26 Nov 2017, Fecher, Gerhard wrote:
>
> > There was a recent discussion on magnetic anisotropy, With a remark by
> Peter,
> > Did you use a Gamma centered k mesh (and enough k points)
> >
> > Ciao
> > Gerhard
> >
> > DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> > "I think the problem, to be quite honest with you,
> > is that you have never actually known what the question is."
> >
> > ====================================
> > Dr. Gerhard H. Fecher
> > Institut of Inorganic and Analytical Chemistry
> > Johannes Gutenberg - University
> > 55099 Mainz
> > and
> > Max Planck Institute for Chemical Physics of Solids
> > 01187 Dresden
>
-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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