[Wien] magnetization

[Alex]

Dear Professor Marks,

Thanks for your response. Indeed, yes, I have an orthorhombic structure of
Ni-B which is non-magnet, and to see how the orthorhombic structure would
affect on the magnetization of Ni, I replaced the B atoms by Ni, so that, I
have an artificial orthorhombic structure of pure Ni. Then without
optimization of the system I calculated the magnetization of the atoms in a
spin-polarized manner.

Best regards,
Alex


On Tue, Apr 25, 2017 at 3:56 PM, Laurence Marks <L-marks at northwestern.edu>
wrote:

> If the atoms are supposed to be the same by symmetry, if you have
> setup the calculation right they are the same as Wien2k exploits
> symmetry. If, however, you are calculating in some lower symmetry for
> some reason (e.g. imprecise atomic positions, not accepting the
> structure changes Wien2k finds) it is easy to have slightly different
> values unless you use a very high convergence -- and even then the
> results may slightly break symmetry.
>
> It sounds like you are not using the correct symmetry, if these atoms
> are really the same....
>
> On Tue, Apr 25, 2017 at 7:59 AM, Alex <alexanderwien2k at gmail.com> wrote:
> >
> > Dear all,
> >
> > I have calculated the magnetization by normal spin-polarized DFT for the
> > structure of my interest in which some atoms are supposed to be identical
> > based on symmetry and coordination number, so that one expects to get  a
> > fully identical magnetization for those atoms as well via DFT, am I
> right,
> > please?
> > What I get for three identical atoms in my system are as follow 0.463,
> > 0.472, 0.483 (\mu_B), which have a tiny difference respect to each other
> in
> > contrast to my initial expectation, now, I was wondering if the tiny
> > difference is due to some artifacts of some probable integrations in
> > calculations so that, they are fine and I still can call them identical
> > atoms, OR, there is a problem in my calculations and you also expect to
> get
> > identical magnetization for them?
> >
> > Thanks for your response.
> >
> > Regards,
> > Alex
>
>
>
> --
> 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
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> Co-Editor, Acta Cryst A
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