TiO2.inp

&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
  &TIMINGS
     THRESHOLD 0.000001
  &END
  EXTENDED_FFT_LENGTHS
! TRACE
! TRACE_MAX 1000
&END GLOBAL