[CP2K-user] [CP2K:19046] Convergence problem transition metal oxide

[Diego López]

Dear CP2K users,

I am currently working with a series of transition metal oxides and CP2K is 
working fine but when I try to converge a calculation on the mixed valence 
Cu oxide (Cu3O4) my calculations are not converging. I have read that this 
oxide is a tricky system for DFT, so I would be really grateful if you 
could give me some suggestions to solve this problem. I attatch the input 
file that I am using. I tried to use different mixing, diagonalization and 
smearing methods with the same problem.

&GLOBAL
  PROJECT Co3O4
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME  BASIS_MOLOPT_UZH
    POTENTIAL_FILE_NAME  POTENTIAL_UZH
    UKS
    MULTIPLICITY 1
    &POISSON
      PERIODIC XYZ
    &END POISSON
    &XC
      &XC_FUNCTIONAL PBE
       &PBE
        PARAMETRIZATION PBESOL
       &END
      &END XC_FUNCTIONAL
    &END XC
    &MGRID
      NGRIDS 4
      CUTOFF 800
      REL_CUTOFF 50
    &END MGRID
    &QS
      METHOD GPW
      EXTRAPOLATION ASPC
      EPS_DEFAULT 1E-014
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-7
      ADDED_MOS 20
      MAX_SCF 20
      &OUTER_SCF
       MAX_SCF 300
       EPS_SCF 1.0E-7
      &END
      &SMEAR ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 3000
      &END SMEAR
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
      &MIXING
        METHOD BROYDEN_MIXING
        ALPHA 0.02
        BETA 0.01
      &END MIXING
     &END SCF
  &END DFT
  &SUBSYS
    &CELL
      ABC 5.938 5.945 5.938
      ALPHA_BETA_GAMMA 60 60 60
      PERIODIC XYZ
    &END CELL
    &TOPOLOGY
      COORD_FILE_FORMAT xyz
      COORD_FILE_NAME  ./Co3O4-2.xyz
    &END
    &KIND O
      ELEMENT O
      BASIS_SET DZVP-MOLOPT-PBE-GTH-q6
      POTENTIAL GTH-PBE-q6
      &BS
      &ALPHA
      N     2
      L     1
      NEL  +2
      &END ALPHA
      &BETA
      N     2
      L     1
      NEL  +2
     &END BETA
     &END BS
    &END KIND
    &KIND Co
      ELEMENT Co
      BASIS_SET DZVP-MOLOPT-PBE-GTH-q17
      POTENTIAL GTH-PBE-q17
     &BS
      &ALPHA
       N    4  3
       L    0  2
       NEL -2 -1
      &END ALPHA
      &BETA
       N    4  3
       L    0  2
       NEL -2 -1
      &END BETA
      &END BS
      &DFT_PLUS_U
       L 2
       U_MINUS_J [eV] 2.0
     &END DFT_PLUS_U
    &END KIND
    &KIND Co1
      ELEMENT Co
      BASIS_SET DZVP-MOLOPT-PBE-GTH-q17
      POTENTIAL GTH-PBE-q17
     &BS
      &ALPHA
       N    4  3
       L    0  2
       NEL -2 -3
      &END ALPHA
      &BETA
       N    4  3
       L    0  2
       NEL -2 +3
      &END BETA
      &END BS
      &DFT_PLUS_U
       L 2
       U_MINUS_J [eV] 2.0
     &END DFT_PLUS_U
    &END KIND
    &KIND Co2
      ELEMENT Co
      BASIS_SET DZVP-MOLOPT-PBE-GTH-q17
      POTENTIAL GTH-PBE-q17
     &BS
      &BETA
       N    4  3
       L    0  2
       NEL -2 -3
      &END BETA
      &ALPHA
       N    4  3
       L    0  2
       NEL -2 +3
      &END ALPHA
      &END BS
      &DFT_PLUS_U
       L 2
       U_MINUS_J [eV] 2.0
     &END DFT_PLUS_U
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

Thank you in advanced.
Best regards,
Diego.

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