<div dir="ltr">Hi Matthias, sorry for the incomplete input. Here is a complete input directly specifying atomic coordinates. Also, I reduced the MULTIPLE_UNIT_CELL to 1 1 1 and the CUTOFF to 300. In this way, it should run quite fast. &GLOBAL PROJECT SnO2 RUN_TYPE CELL_OPT PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QS STRESS_TENSOR ANALYTICAL &SUBSYS &CELL ABC 5.0 5.1 3.3 MULTIPLE_UNIT_CELL 1 1 1 &END CELL &COORD Sn 0.0 0.0 0.0 Sn 2.5 2.5 1.65 O 1.7 1.7 0.0 O 3.3 3.4 0.1 O 3.8 1.2 1.6 O 1.1 3.9 1.7 &END COORD &KIND Sn BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q4 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q6 &END KIND &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS SPIN_POLARIZED T MULTIPLICITY 1 &QS EPS_DEFAULT 1.0E-8 METHOD GAPW &END QS &MGRID NGRIDS 5 CUTOFF 300 REL_CUTOFF 60 &END MGRID &SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-06 MAX_SCF 1000 &OT ALGORITHM IRAC ENERGY_GAP 0.001 PRECONDITIONER FULL_ALL &END OT &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &END DFT &END FORCE_EVAL &MOTION &CELL_OPT TYPE GEO_OPT MAX_DR 1.0E-03 MAX_FORCE 1.0E-03 RMS_DR 1.0E-03 RMS_FORCE 1.0E-03 MAX_ITER 200 KEEP_ANGLES T OPTIMIZER BFGS &END CELL_OPT &GEO_OPT TYPE MINIMIZATION MAX_DR 1.0E-03 MAX_FORCE 1.0E-03 RMS_DR 1.0E-03 RMS_FORCE 1.0E-03 MAX_ITER 200 OPTIMIZER BFGS &END GEO_OPT &CONSTRAINT &FIXED_ATOMS COMPONENTS_TO_FIX XYZ LIST 1 &END FIXED_ATOMS &END CONSTRAINT &END MOTION Best regards, Tobias </div>