[Wien] magnetization

[Laurence Marks]

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
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A