&GLOBAL
  PRINT_LEVEL LOW
  PROJECT hex-ice-defect
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &ALMO_SCF
      ALMO_ALGORITHM PCG
      ALMO_SCF_GUESS MOLECULAR
      DELOCALIZE_METHOD XALMO_1DIAG
      EPS_FILTER 1.0E-8
      XALMO_ALGORITHM DIAG
      XALMO_R_CUTOFF_FACTOR 1.6
      &ALMO_OPTIMIZER_PCG
        CONJUGATOR POLAK_RIBIERE
        EPS_ERROR 5.0E-4
        LIN_SEARCH_EPS_ERROR 5.0E-2
        LIN_SEARCH_STEP_SIZE_GUESS 0.2
        MAX_ITER 50
        MAX_ITER_OUTER_LOOP 0
        PRECONDITIONER DEFAULT
      &END ALMO_OPTIMIZER_PCG
    &END ALMO_SCF
    &MGRID
      CUTOFF 200  ! 320
      NGRIDS 5
    &END MGRID
    &QS
      ALMO_SCF T
      EPS_DEFAULT 1.0E-8  ! 1.0E-12
    &END QS
    ! The SCF section controls calculations
    ! on single molecules
    &SCF
      EPS_SCF 1.0E-2
      MAX_SCF 40
      SCF_GUESS ATOMIC
      &OT
        PRECONDITIONER FULL_ALL
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      @INCLUDE 'ice.cell'
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &COORD
      @INCLUDE 'ice-cut.xyz'
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &TOPOLOGY
      MULTIPLE_UNIT_CELL 1 1 1
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
