[CP2K-user] [CP2K:18034] Re: UKS and CPASSERT failed at qs_environment.F:1476

[eitan eidelstein]

No.
I Tried that.

On Tuesday, November 15, 2022 at 3:57:58 PM UTC+2 mattwa... at gmail.com wrote:

> If you set MULTIPLICITY 1 does it work?
>
> On Tuesday, 15 November 2022 at 11:23:25 UTC eitan.ei... at gmail.com wrote:
>
>> Hi,
>> I am trying to run simple CoO system which run perfectly with RKS and 
>> crashes with UKS.
>> Can someone here can give me a hint please?
>> Thanks,
>> Eitan.
>>
>> &FORCE_EVAL
>>   METHOD Quickstep      
>>   &DFT
>>     #BASIS_SET_FILE_NAME  BASIS_MOLOPT_UZH 
>>     BASIS_SET_FILE_NAME BASIS_SET
>>     POTENTIAL_FILE_NAME  POTENTIAL
>>     #CHARGE 0
>>     UKS #### #SPIN_POLARIZED .TRUE. # SPIN_POLIRIZED  
>>     #MULTIPLICITY 1
>>     #RELAX_MULTIPLICITY 0.15
>>     #&MGRID
>>     #  CUTOFF 300
>>     #&END MGRID
>>     #&POISSON                
>>     #  PERIODIC XYZ
>>     #&END POISSON
>>     &SCF
>>          SCF_GUESS ATOMIC
>>          EPS_SCF 1.0E-10
>>          MAX_SCF 1000
>>          ADDED_MOS -1
>>          &DIAGONALIZATION
>>             ALGORITHM STANDARD
>>             EPS_ADAPT 0.001
>>          &END DIAGONALIZATION
>>          &SMEAR  ON
>>             METHOD FERMI_DIRAC
>>             ELECTRONIC_TEMPERATURE [K] 30
>>          &END SMEAR
>>
>>        &MIXING
>>           METHOD BROYDEN_MIXING
>>           ALPHA 0.2
>>           BETA 1.5
>>           NBROYDEN 8
>>        &END MIXING
>>
>>     &END SCF
>>     &XC                         ! Parameters needed to compute the 
>> electronic exchange potential 
>>       &XC_FUNCTIONAL PBE 
>>       &END XC_FUNCTIONAL
>>     &END XC
>>     &KPOINTS
>>        SCHEME  MONKHORST-PACK  20 20 20   
>>     &END KPOINTS
>>
>>     &PRINT
>>        &DOS
>>           FILENAME dos 
>>           NDIGITS 14
>>        &END DOS
>>        &PDOS
>>           FILENAME pdos
>>           # print all projected DOS available:
>>           NLUMO -1
>>           # split the density by quantum number:
>>           COMPONENTS .TRUE.
>>        &END PDOS
>>     &END PRINT
>>   &END DFT
>>   &SUBSYS
>>     &CELL  # 8.104532945 4.0522664725
>>       A [bohr] 8.104532945  4.0522664725 4.0522664725
>>       B [bohr] 4.0522664725 8.104532945  4.0522664725
>>       C [bohr] 4.0522664725 4.0522664725 8.104532945
>>       PERIODIC XYZ
>>     &END CELL
>>     &KIND Co1
>>       ELEMENT Co
>>       #BASIS_SET DZVP-MOLOPT-PBE-GTH-q17
>>       BASIS_SET DZV-GTH-PADE 
>>       POTENTIAL GTH-PBE
>>       #&BS
>>       #  &ALPHA
>>       #  &END
>>       #  &BETA
>>       #  &END
>>       #&END BS
>>       #MAGNETIZATION 1.0
>>     &END KIND
>>     &KIND Co2
>>       ELEMENT Co
>>       #BASIS_SET DZVP-MOLOPT-PBE-GTH-q17
>>       BASIS_SET DZV-GTH-PADE
>>       POTENTIAL GTH-PBE
>>       #&BS
>>       #  &ALPHA
>>       #  &END
>>       #  &BETA
>>       #  &END
>>       #&END BS
>>       #MAGNETIZATION -1.0
>>     &END KIND
>>
>>     &KIND O
>>       ELEMENT O
>>       #BASIS_SET DZVP-MOLOPT-PBE-GTH-q6
>>       BASIS_SET DZVP-GTH-PADE
>>       POTENTIAL GTH-PBE
>>     &END KIND
>>     &COORD
>>       SCALED
>>         Co1 0.0 0.0 0.0
>>         Co2 0.5 0.5 0.5
>>         O 0.25 0.25 0.25
>>         O 0.75 0.75 0.75
>>     &END COORD
>>
>>   &END SUBSYS
>> &END FORCE_EVAL
>> &GLOBAL
>>   PROJECT CoO
>>   RUN_TYPE ENERGY
>>   PRINT_LEVEL MEDIUM
>> &END GLOBAL
>>  
>>
>

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