[CP2K-user] [CP2K:18032] UKS and CPASSERT failed at qs_environment.F:1476

[eitan eidelstein]

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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