[CP2K-user] [CP2K:16221] Re: CP2K/SIRIUS magnetic moment

[Martin Konôpka]

Hi Ole,

Thanks. There was perhaps a misunderstanding with the magnetisation. I had
actually been trying to calculate an isolated Au atom without any valence
SO interaction and in a state that would be a common eigenstate of the S^2
and S_z operators (and I opted for the lowest possible spin multiplicity).

Now I tried the MAGNETIZATION keyword as you suggested and used the value
of 1 for it. The program started to run but then crashed saying
"[sirius::Band::initialize_subspace] error in diagonalziation".

Of course, I understand that there are features not implemented or not
debugged yet, especially concerning SIRIUS support. Anyway, I consider CP2K
an amazing electronic-structure package.

Cheers,
Martin.

pi 12. 11. 2021 o 14:51 Ole Schütt <ole.schuett at cp2k.org> napísal(a):

> 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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