[CP2K-user] [CP2K:18036] Re: UKS and CPASSERT failed at qs_environment.F:1476

[eitan eidelstein]

Thanks.
It works even with:
added_mos 300

On Tuesday, November 15, 2022 at 5:46:28 PM UTC+2 mattwa... at gmail.com wrote:

> 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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