[CP2K-user] [CP2K:16212] CP2K/SIRIUS magnetic moment

[Martin Konôpka]

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.

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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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