[CP2K-user] [CP2K:16370] Re: CP2K/SIRIUS magnetic moment

[Anton Kozhevnikov]

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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