[CP2K-user] [CP2K:16381] Re: CP2K/SIRIUS magnetic moment

Martin Konôpka konopka2010 at gmail.com
Wed Dec 15 21:39:42 UTC 2021
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Dear Anton,

Thank you very much! This is quite interesting for me as I am presently
also trying to do some spin-orbit coupling calculations, for the first time
for me, BTW. (I used PWscf of Quantum-Espresso for it which I first had to
learn.) And now I tried your Au input file with CP2K/SIRIUS, the same
versions as I used for my recent reports. It works except the last stage -
it says that
"stress and forces with SO coupling are not upported"
(Of course, I understand there there are features not implemented yet.)

There is however an additional problem for me - I am not able to convert
the v6.3 PPs from the site
http://www.quantum-espresso.org/pseudopotentials/ps-library/au
to the json format. When I issue the command
/usr/bin/python3 upf_to_json.py Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF
I am getting the message
Warning missing size field in attributes
Warning: missing size field in attributes <Element 'PP_NLCC' at
0x7fd1bc420ea0>
Warning missing size field in attributes <Element 'PP_LOCAL' at
0x7fd1bc420ef0>
Don't know how to parse this 'q_with_l != T'

Converting the older version PPs from that site works; for example
/usr/bin/python3 upf_to_json.py Au.rel-pbe-dn-rrkjus_psl.0.1.UPF
cleanly produces an Au.json file.

Am I using an improper version of the SIRIUS distribution or python? My
versions are
SIRIUS version : 7.2.7
python3.8 on ubuntu 20.04.

Thanks again and best regards
Martin.

po 13. 12. 2021 o 17:32 Anton Kozhevnikov <a.v.kozhevnikov at gmail.com>
napísal(a):

> Dear Martin!
> I have an update to this issue. First, there is something strange on the
> cp2k side (we investigate this). When magnetization in the input is
> non-zero, cp2k passes empty pseudo-wave functions to sirius and this breaks
> the sub-space initialization. With zero magnetization it works. Second,
> just for a demonstration purpose, I attached the converted UPF file with
> full-relativistic pseudopotential. With this file spin-orbit will be
> enabled and this will polarize the gold atom. Sample input should look like
> this
>
> &GLOBAL
>   PROJECT  test_magmom
>   RUN_TYPE  ENERGY_FORCE
>   PRINT_LEVEL  MEDIUM
> &END GLOBAL
>
> &FORCE_EVAL
>
>   METHOD SIRIUS
>
>   &SUBSYS
>     &KIND  Au
>       ELEMENT    Au
>       POTENTIAL  upf Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF.json
>       MAGNETIZATION 1
>     &END KIND
>     &CELL
>       ABC   12.0   12.0   12.0
>     &END CELL
>     &COORD
>       SCALED
>         Au    0.5  0.5  0.5
>     &END COORD
>   &END SUBSYS
>
>   &PW_DFT
>
>     &CONTROL
>       PROCESSING_UNIT  cpu
>       STD_EVP_SOLVER_NAME  lapack
>       GEN_EVP_SOLVER_NAME  lapack
>       PRINT_FORCES  .FALSE.
>       PRINT_STRESS  .FALSE.
>       VERBOSITY  2
>     &END CONTROL
>
>     &PARAMETERS
>       ELECTRONIC_STRUCTURE_METHOD  pseudopotential
>       GAMMA_POINT
>       SMEARING_WIDTH  0.01
>       USE_SYMMETRY  .FALSE.
>       NUM_MAG_DIMS  3
>       GK_CUTOFF  3.0
>       PW_CUTOFF  20.0
>       ENERGY_TOL  1.0E-10
>       NUM_DFT_ITER  100
>       NGRIDK  1 1 1
>       SHIFTK  0 0 0
>     &END PARAMETERS
>
>     &MIXER
>       BETA 0.75
>     &END MIXER
>
>   &END PW_DFT
>
>   &DFT
>     POTENTIAL_FILE_NAME  GTH_POTENTIALS
>     SPIN_POLARIZED
>     MULTIPLICITY  2
>     &XC
>       &XC_FUNCTIONAL
>         &LIBXC
>           FUNCTIONAL  GGA_X_PBE
>         &END LIBXC
>         &LIBXC
>           FUNCTIONAL  GGA_C_PBE
>         &END LIBXC
>       &END XC_FUNCTIONAL
>     &END XC
>     &SCF
>       &PRINT
>         &RESTART
>           BACKUP_COPIES  3
>         &END RESTART
>         &RESTART_HISTORY  OFF
>         &END RESTART_HISTORY
>       &END PRINT
>     &END SCF
>   &END DFT
>
> &END FORCE_EVAL
>
> Cheers,
> Anton.
>
> On Tuesday, November 16, 2021 at 2:17:46 PM UTC+1 konop... at gmail.com
> wrote:
>
>> 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.koz... 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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