[ase-users] Noncollinear magnetism

[Jens Jørgen Mortensen]

On 07/26/2017 10:07 AM, Michael Walter wrote:
> Hi,
>
> 2017-07-26 9:56 GMT+02:00 Jens Jørgen Mortensen via ase-users 
> <ase-users at listserv.fysik.dtu.dk 
> <mailto:ase-users at listserv.fysik.dtu.dk>>:
>
>     Hi!
>
>     I'd like ASE's Atoms object to support noncollinear magnetism.  At
>     the moment we can do atoms.set_initial_magnetic_moments([1, -1,
>     ...]). One number for each atom, which is fine for the collinear
>     case.  We could allow for one vector for each atom:
>
>         atoms.set_initial_magnetic_moments([[1, 0, 0], [0, 1, 0], ...])
>
>     Similarly, the atoms.get_magnetic_moments() could return a vector
>     for each atom in case the calculation is noncollinear and a single
>     number for each atom for a collinear calculation.  That would be a
>     little bit weird, but maybe OK?
>
>
> I do not consider this to be weird. One could add the possibility to 
> show the corresponding vectors in ase gui.

That's good to hear.  I'll do it like that then - once I get to it.

Thanks!

Jens Jørgen

>
> Best,
> Michael
>
>
>     Any ideas for a better way to do this?
>
>     Jens Jørgen
>
>
>
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> -- 
> ------------------------------------------
> PD Dr Michael Walter
> Addresses:
> - Fraunhofer IWM, Wöhlerstrasse 11, D-79108 Freiburg i. Br., Germany
>   Tel.: +49 761 5142 296
> - FIT Freiburg Centre for Interactive Materials and Bioinspired 
> Technologies, Georges-Köhler-Allee 105, 79110 Freiburg, Germany
>   Tel: +49 761 203 95072
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> <mailto:Michael.Walter at fmf.uni-freiburg.de>
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