[CP2K-user] [CP2K:18033] Re: UKS and CPASSERT failed at qs_environment.F:1476

[Matt Watkins]

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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