&FORCE_EVAL METHOD QS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL &PRINT &MULLIKEN OFF &END MULLIKEN &END PRINT &MGRID CUTOFF 300 &RS_GRID MAX_DISTRIBUTED_LEVEL 5 &END SKIP_LOAD_BALANCE_DISTRIBUTED &END MGRID &QS EPS_DEFAULT 1.0E-10 LS_SCF &DISTRIBUTION BASIC_OPTIMIZATION .FALSE. BASIC_SPATIAL_OPTIMIZATION .TRUE. &END &END QS &LS_SCF MAX_SCF 1 EPS_FILTER 1E-5 EPS_SCF 1.0E-5 MU 0.15 MIXING_FRACTION 0.15 S_PRECONDITIONER ATOMIC MATRIX_CLUSTER_TYPE ATOMIC PURIFICATION_METHOD TRS4 REPORT_ALL_SPARSITIES OFF ! SINGLE_PRECISION_MATRICES .FALSE. PERFORM_MU_SCAN OFF &END &SCF MAX_SCF 30 EPS_SCF 1.0E-7 &END &XC &XC_FUNCTIONAL PADE &END XC_FUNCTIONAL &END XC &END DFT &SUBSYS &CELL ABC 70 70 110 &END CELL &COORD @INCLUDE 'TiO2_larger.xyz' &END COORD &KIND Ti BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PADE-q12 &END KIND &KIND O BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PADE-q6 &END KIND &PRINT &ATOMIC_COORDINATES OFF &END &MOLECULES OFF &END &END &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT TIO2 RUN_TYPE ENERGY PRINT_LEVEL MEDIUM EXTENDED_FFT_LENGTHS ! TRACE ! TRACE_MAX 1000 &END GLOBAL