[CP2K-user] SCF does not converge for a single atom of cerium

[Jonathan Campeggio]

Dear cp2k developers,
 I am trying to test the calculation using a single atom of cerium. The 
coordinates should be ok, I am using a single atom at the origin of a box 
of 5 A of side length. Also both basis set and pseudopotential should be 
ok, I have found them in the data directory. I do not understand why the 
SCF does not converge. Surely, there is an error of mine but I cannot see 
it. I have put the muliplicity to 3, because in its electronic 
configuration Ce has 2 unpaired. electrons. This is my input.
&GLOBAL
  PROJECT Ce
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    CHARGE 0
    MULTIPLICITY 3
    &MGRID
      CUTOFF 550
      REL_CUTOFF 80
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      EXTRAPOLATION PS
      EXTRAPOLATION_ORDER 3    
    &END QS
   &SCF
      SCF_GUESS RESTART
      EPS_SCF 1.0E-7
      MAX_SCF 500
      &MIXING T
        METHOD BROYDEN_MIXING
        ALPHA 0.4
        NBROYDEN 8
      &END MIXING
      
      &DIAGONALIZATION
        ALGORITHM STANDARD
      &END DIAGONALIZATION
    &END SCF
   &XC
       DENSITY_CUTOFF     1.0000000000000000E-10
       GRADIENT_CUTOFF     1.0000000000000000E-10
       TAU_CUTOFF     1.0000000000000000E-10
       &XC_FUNCTIONAL  NO_SHORTCUT
        &PBE
            PARAMETRIZATION ORIG
        &END PBE
       &END XC_FUNCTIONAL
     &END XC  
    &POISSON
      PERIODIC NONE
      POISSON_SOLVER MT
    &END POISSON
  &END DFT
  &SUBSYS
    &CELL
      ABC 5. 5. 5.
      PERIODIC NONE
    &END CELL
    &COORD
    Ce 0.00 0.00 0.00
    &END COORD
&KIND Ce
      ELEMENT   Ce
      BASIS_SET DZVP-MOLOPT-SR-GTH-q30
      POTENTIAL GTH-PBE-q30
    &END KIND
&END SUBSYS
&END FORCE_EVAL
Have a nice day,
Jonathan
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