[CP2K-user] [CP2K:16235] Re: CP2K/SIRIUS magnetic moment

[Martin Konôpka]

Dear Anton,

Thanks, this is really great to know!
Just to (perhaps) save you preparation of corresponding Quickstep input, I
am attaching my one and also the corresponding output file. The comparison
with SIRIUS should not be quite meaningless especially because both
approaches use the same pseudopotential in my example. BTW, omitting the
"MAGNETIZATION  1" line would just increase the number of iterations from 7
to 13 and otherwise nothing (in the QS run).
Best regards

Martin.

ut 16. 11. 2021 o 13:45 Anton Kozhevnikov <a.v.kozhevnikov at gmail.com>
napísal(a):

> Dear Martin!
> Thank you for the report! We are looking into it. On the way we are fixing
> a couple of issues with the interface. We will use your test case for the
> validation and let you know once it's fixed.
>
>
> With kind regards,
> Anton.
>
> On Friday, November 12, 2021 at 5:42:17 PM UTC+1 konop... at gmail.com wrote:
>
>> 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.s... 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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