[CP2K-user] [CP2K:18035] Re: UKS and CPASSERT failed at qs_environment.F:1476

[Matt Watkins]

Hmmm, a little buglet, it seems.
Set the added_mos flag to some sensible number for your smearing. The -1 
seems not to work for UKS.


On Tuesday, 15 November 2022 at 15:06:04 UTC eitan.ei... at gmail.com wrote:

> 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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