TiO2.inp

&GLOBAL
  EXTENDED_FFT_LENGTHS
  PRINT_LEVEL MEDIUM
  PROJECT TIO2
  RUN_TYPE ENERGY
  ! TRACE
  ! TRACE_MAX 1000
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME POTENTIAL
    &LS_SCF
      EPS_FILTER 1E-5
      EPS_SCF 1.0E-5
      MATRIX_CLUSTER_TYPE ATOMIC
      MAX_SCF 1
      MIXING_FRACTION 0.15
      MU 0.15
      PERFORM_MU_SCAN OFF
      PURIFICATION_METHOD TRS4
      REPORT_ALL_SPARSITIES OFF
      S_PRECONDITIONER ATOMIC
    &END LS_SCF
    &MGRID
      CUTOFF 300
      SKIP_LOAD_BALANCE_DISTRIBUTED
      &RS_GRID
        MAX_DISTRIBUTED_LEVEL 5
      &END RS_GRID
    &END MGRID
    &PRINT
      &MULLIKEN OFF
      &END MULLIKEN
    &END PRINT
    &QS
      EPS_DEFAULT 1.0E-10
      LS_SCF
      &DISTRIBUTION
        BASIC_OPTIMIZATION .FALSE.
        BASIC_SPATIAL_OPTIMIZATION .TRUE.
      &END DISTRIBUTION
    &END QS
    &SCF
      EPS_SCF 1.0E-7
      MAX_SCF 30
    &END SCF
    &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 ATOMIC_COORDINATES
      &MOLECULES OFF
      &END MOLECULES
    &END PRINT
  &END SUBSYS
&END FORCE_EVAL