&GLOBAL
  PROJECT hex-ice
  RUN_TYPE ENERGY
  PRINT_LEVEL LOW
&END GLOBAL
&FORCE_EVAL
  METHOD QS
  &DFT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    &QS
      ALMO_SCF T
      EPS_DEFAULT 1.0E-8 ! 1.0E-12
    &END QS

    &ALMO_SCF
      EPS_FILTER                 1.0E-8
      ALMO_ALGORITHM             DIAG
      ALMO_SCF_GUESS             ATOMIC

      &ALMO_OPTIMIZER_DIIS
        MAX_ITER                 10
        EPS_ERROR                5.0E-4
        N_DIIS                   5
      &END ALMO_OPTIMIZER_DIIS

      DELOCALIZE_METHOD          FULL_X

      &XALMO_OPTIMIZER_PCG
        MAX_ITER                 100
        EPS_ERROR                5.0E-4
        CONJUGATOR               FLETCHER_REEVES
        LIN_SEARCH_EPS_ERROR     0.1
        LIN_SEARCH_STEP_SIZE_GUESS 0.5
        MAX_ITER_OUTER_LOOP      0
      &END XALMO_OPTIMIZER_PCG

    &END ALMO_SCF

    &MGRID
      CUTOFF 200 ! 320
      NGRIDS 5
    &END MGRID
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
@INCLUDE 'ice.cell'
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &TOPOLOGY
      MULTIPLE_UNIT_CELL 1 1 1
    &END
    &COORD
@INCLUDE 'ice.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
  &END SUBSYS
&END FORCE_EVAL

