[CP2K-user] [CP2K:18470] BS setting for spin polarized calculation

[Moon Moon]

Hi，Liu

I think the number of unpaired electrons may changes during calculation.
So the parameter  RELAX_MULTIPLICITY is necessary, isn't it ?

Yue Qiang

在2019年11月28日星期四 UTC+9 21:58:24<Jiapeng Liu> 写道：

> Hi Matthias,
>
> Exactly! There are 8 Fe atoms in the 2x2x2 supercell and the multiplicity 
> is 33. I made a mistake, sorry about that. Thank you for pointing this out.
>
> Regards,
> Jiapeng
>
>
> On Thursday, November 28, 2019 at 8:35:33 PM UTC+8, Matthias Krack wrote:
>
>> Hi
>>
>>  
>>
>> Your 2x2x2 model system contains 8 Fe atoms with a high-spin 3d4 
>> configuration which results in 8*4=32 unpaired alpha (spin-up) 3d electrons 
>> and thus the proper multiplicity should be rather 8*4+1=33 than 65 isn’t it?
>>
>>  
>>
>> HTH
>>
>>  
>>
>> Matthias
>>
>>  
>>
>> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *Jiapeng 
>> Liu
>> *Sent:* Donnerstag, 28. November 2019 09:10
>> *To:* cp2k <cp... at googlegroups.com>
>> *Subject:* [CP2K:12567] BS setting for spin polarized calculation
>>
>>  
>>
>> Dear CP2K users,
>>
>>  
>>
>> I am performing a spin-polarized calculation of perovskite SrFeO3, which 
>> has been optimized using VASP in material project. According to the results 
>> shown here https://materialsproject.org/materials/mp-510624/, the 
>> material shows a magnetic moment of 4.17 \muB. I would like to reproduce 
>> the results using CP2K and the following are my input files for the 
>> calculation. For the BS section, I would like to simulate the Sr2+, 
>> Fe4+(3d4,4s0) high spin state, O2-. And the multiplicity is set as 2*total 
>> spin+1=65 as the simulation supercell is 2x2x2.
>>
>>  
>>
>> However, I noticed that in the output file, the total electrons in spin 1 
>> is 208 and 144 in spin 2 after Re-scaling. 
>>
>>  Spin 1
>>
>>  Re-scaling the density matrix to get the right number of electrons for 
>> spin 1
>>
>>                   # Electrons              Trace(P)               Scaling 
>> factor
>>
>>                           208               192.000                      
>>   1.083
>>
>>  Spin 2
>>
>>  Re-scaling the density matrix to get the right number of electrons for 
>> spin 2
>>
>>                   # Electrons              Trace(P)               Scaling 
>> factor
>>
>>                           144               160.000                      
>>   0.900
>>
>>  
>>
>> I am wondering why it is not 192 in spin 1 and 160 in spin 2. Am I 
>> correct in setting the multiplicity state? I am quite confused about this 
>> part. And my other question is how to accelerate the scf convergence, the 
>> results shown in the output seem to oscillate near the final energy for 
>> quite many steps. Can you help me with this, thank you for your help.
>>
>>  
>>
>>  
>>
>> &GLOBAL
>>
>>    PROJECT SrFeO3_bulk
>>
>>    RUN_TYPE ENERGY
>>
>>    PRINT_LEVEL MEDIUM
>>
>> &END GLOBAL
>>
>>  
>>
>> &FORCE_EVAL
>>
>>    METHOD Quickstep
>>
>>    &DFT
>>
>>       UKS    .TRUE.
>>
>>       CHARGE  0
>>
>>       MULTIPLICITY  65
>>
>> !      RELAX_MULTIPLICITY  1
>>
>>       BASIS_SET_FILE_NAME  BASIS_MOLOPT
>>
>>       POTENTIAL_FILE_NAME  GTH_POTENTIALS
>>
>>       &POISSON
>>
>>          PERIODIC XYZ
>>
>>       &END POISSON
>>
>>       &QS
>>
>>          EXTRAPOLATION USE_GUESS ! required for K-Point sampling
>>
>>          METHOD GPW
>>
>>       &END QS
>>
>>       &MGRID
>>
>>          NGRIDS 4
>>
>>          CUTOFF 500
>>
>>          REL_CUTOFF 60
>>
>>       &END MGRID
>>
>>       &SCF
>>
>>          SCF_GUESS ATOMIC
>>
>>          EPS_SCF 1.0E-6
>>
>>          MAX_SCF 200
>>
>>          ADDED_MOS 40
>>
>>          &DIAGONALIZATION
>>
>>             ALGORITHM STANDARD
>>
>>             EPS_ADAPT 0.01
>>
>>          &END DIAGONALIZATION
>>
>>          &OUTER_SCF
>>
>>             EPS_SCF 1.0E-5
>>
>>             MAX_SCF 3
>>
>>          &END OUTER_SCF
>>
>>          &SMEAR  ON
>>
>>             METHOD FERMI_DIRAC
>>
>>             ELECTRONIC_TEMPERATURE [K] 500
>>
>>          &END SMEAR
>>
>>          &MIXING
>>
>>             METHOD BROYDEN_MIXING
>>
>>             ALPHA 0.4
>>
>>             BETA  1.5
>>
>>             NBROYDEN 8
>>
>>          &END MIXING
>>
>>       &END SCF
>>
>>       &XC
>>
>>          &XC_FUNCTIONAL PBE
>>
>>          &END XC_FUNCTIONAL
>>
>>       &END XC
>>
>>       &KPOINTS
>>
>>          SCHEME MONKHORST-PACK 4 4 4
>>
>> !         WAVEFUNCTIONS REAL
>>
>>          SYMMETRY .TRUE.
>>
>>          FULL_GRID .FALSE.
>>
>>          PARALLEL_GROUP_SIZE -1
>>
>>       &END KPOINTS
>>
>>    &END DFT
>>
>>    &SUBSYS
>>
>>       &CELL
>>
>>          ABC [angstrom] 3.91181515 3.91181515 3.91181515
>>
>>          PERIODIC XYZ
>>
>>          MULTIPLE_UNIT_CELL 2 2 2
>>
>>       &END CELL
>>
>>       &TOPOLOGY
>>
>> !         COORD_FILE_NAME  sfo_mp-510624.cif
>>
>> !         COORD_FILE_FORMAT  CIF
>>
>>          MULTIPLE_UNIT_CELL 2 2 2
>>
>>       &END TOPOLOGY
>>
>>       &COORD
>>
>>          SCALED
>>
>>          Sr  0.5  0.5  0.5
>>
>>          Fe  0.0  0.0  0.0
>>
>>          O   0.5  0.0  0.0
>>
>>          O   0.0  0.5  0.0
>>
>>          O   0.0  0.0  0.5
>>
>>       &END
>>
>>       &KIND Sr
>>
>>          ELEMENT Sr
>>
>>          BASIS_SET DZVP-MOLOPT-SR-GTH
>>
>>          POTENTIAL GTH-PBE-q10
>>
>>          &BS
>>
>>            &ALPHA
>>
>>              NEL -2
>>
>>              L    0
>>
>>              N    5
>>
>>            &END ALPHA
>>
>>            &BETA
>>
>>              NEL -2
>>
>>              L    0
>>
>>              N    5
>>
>>            &END BETA
>>
>>          &END BS
>>
>>       &END KIND
>>
>>       &KIND Fe
>>
>>          ELEMENT Fe
>>
>>          BASIS_SET DZVP-MOLOPT-SR-GTH
>>
>>          POTENTIAL GTH-PBE-q16
>>
>> !         MAGNETIZATION 4
>>
>>          &BS
>>
>>            &ALPHA
>>
>>              NEL -2   2
>>
>>              L    0   2
>>
>>              N    4   3
>>
>>            &END ALPHA
>>
>>            &BETA
>>
>>              NEL -2  -6
>>
>>              L    0   2
>>
>>              N    4   3
>>
>>            &END BETA
>>
>>          &END BS
>>
>>       &END KIND
>>
>>       &KIND O
>>
>>          ELEMENT O
>>
>>          BASIS_SET DZVP-MOLOPT-SR-GTH
>>
>>          POTENTIAL GTH-PBE-q6
>>
>>          &BS
>>
>>            &ALPHA
>>
>>              NEL  2
>>
>>              L    1
>>
>>              N    2
>>
>>            &END ALPHA
>>
>>            &BETA
>>
>>              NEL  2
>>
>>              L    1
>>
>>              N    2
>>
>>            &END BETA
>>
>>          &END BS
>>
>>       &END KIND
>>
>>    &END SUBSYS
>>
>> &END FORCE_EVAL
>>
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>>
>

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