[CP2K-user] [CP2K:16218] Re: CP2K/SIRIUS magnetic moment

[Ole Schütt]

Hi Martin,

running a magnetic calculation for gold might not actually work because 
it's paramagnetic. Furthermore, the starting direction for magnetization on 
each atom can not yet be set in the input. However, you can try setting the 
MAGNETIZATION 
<https://manual.cp2k.org/cp2k-8_2-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND.html#MAGNETIZATION> 
keyword in the CP2K_INPUT / FORCE_EVAL / SUBSYS / KIND section.

Cheers,
Ole

On Thursday, November 11, 2021 at 11:30:56 AM UTC+1 konop... at gmail.com 
wrote:

> Dear CP2K community,
>
> I would like to use SIRIUS library as a backend for CP2K to do 
> spin-polarised calculations. As I am new to SIRIUS, I first took single Au 
> atom (which has an odd number of electrons so it should exhibit some 
> magnetic moment). I would like to force a doublet state. Instead, I am 
> getting zero magnetic moment. Am I forgetting to set something in my 
> cp2k.inp file? I attach my CP2K input and output files as well as stdout 
> produced by SIRIUS.
>
> My more general question is if there is sufficient support in CP2K to 
> access the needed SIRIUS functionality.
>
> Thanks for any your advice.
> Sincerely
> Martin Konôpka.
>
>
> ---------------------------------------------------------------------------------------------------------
> Mgr. Martin Konôpka, PhD.             http://kf.elf.stuba.sk/~konopka
> Department of Physics                                     tel: 
> +421-2-60291 118
> Institute of Nuclear and Physical Engineering
> Faculty of Electrical Engineering and Information Technology
> Slovak University of Technology in Bratislava
> Ilkovičova 3, 812 19 Bratislava, Slovakia
>
> ---------------------------------------------------------------------------------------------------------
>
>

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