<div>Dear cp2k developers,</div><div> 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.</div><div>&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 </div><div>Have a nice day,</div><div>Jonathan </div>