<div dir="ltr">Hello Matthias, The input file is below: &FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS &MGRID CUTOFF 400 REL_CUTOFF 60 NGRIDS 4 &END MGRID &QS EPS_DEFAULT 1.0E-14 MAP_CONSISTENT &END QS &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-7 MAX_SCF 500 CHOLESKY INVERSE &DIAGONALIZATION ALGORITHM STANDARD &END DIAGONALIZATION &MIXING METHOD DIRECT_P_MIXING ALPHA 0.1 # I also ran a case where I increased the value to 0.4 as you suggested. BETA 1.5 NBROYDEN 8 &END MIXING &END SCF &XC &XC_FUNCTIONAL PBE &PBE PARAMETRIZATION REVPBE &END PBE &END XC_FUNCTIONAL &VDW_POTENTIAL DISPERSION_FUNCTIONAL PAIR_POTENTIAL &PAIR_POTENTIAL TYPE DFTD3 REFERENCE_FUNCTIONAL PBE CALCULATE_C9_TERM .TRUE. PARAMETER_FILE_NAME dftd3.dat R_CUTOFF 15.0 VERBOSE_OUTPUT .TRUE. &END PAIR_POTENTIAL &END vdw_POTENTIAL &END XC MULTIPLICITY 3 UKS .TRUE. &END DFT &SUBSYS &CELL ABC 20.00000 20.00000 20.00000 ALPHA_BETA_GAMMA 90.00 90.00 90.00 PERIODIC NONE &END CELL &TOPOLOGY COORD_FILE_NAME o.xyz COORDINATE XYZ &END TOPOLOGY &KIND O ELEMENT O BASIS_SET DZVP-MOLOPT-SR-GTH-q6 POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT o RUN_TYPE ENERGY PRINT_LEVEL MEDIUM &END GLOBAL &MOTION &GEO_OPT MAX_FORCE 0.0004 MAX_ITER 2000 OPTIMIZER BFGS TYPE MINIMIZATION &END GEO_OPT &END MOTION and the coordinate file: 1 o O 7.46880 7.39185 7.47705 Natalie </div>