&GLOBAL
  PRINT_LEVEL LOW
  PROJECT hex-ice
  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 DIAG
      ALMO_SCF_GUESS ATOMIC
      DELOCALIZE_METHOD XALMO_X
      EPS_FILTER 1.0E-8
      RETURN_ORTHOGONALIZED_MOS TRUE
      XALMO_R_CUTOFF_FACTOR 1.4
      &ALMO_OPTIMIZER_DIIS
        EPS_ERROR 5.0E-4
        MAX_ITER 10
        N_DIIS 5
      &END ALMO_OPTIMIZER_DIIS
      &XALMO_OPTIMIZER_PCG
        CONJUGATOR DAI_YUAN
        EPS_ERROR 5.0E-4
        LIN_SEARCH_EPS_ERROR 0.1
        LIN_SEARCH_STEP_SIZE_GUESS 0.5
        MAX_ITER 100
        MAX_ITER_OUTER_LOOP 0
      &END XALMO_OPTIMIZER_PCG
    &END ALMO_SCF
    &LOCALIZE
      MAX_ITER 2000
      METHOD CRAZY
      &PRINT
        &WANNIER_CENTERS
          FILENAME =ICE-LC.xyz
          IONS+CENTERS
          &EACH
            MD 1
          &END EACH
        &END WANNIER_CENTERS
      &END PRINT
    &END LOCALIZE
    &MGRID
      CUTOFF 200  ! 320
      NGRIDS 5
    &END MGRID
    &QS
      ALMO_SCF T
      EPS_DEFAULT 1.0E-8  ! 1.0E-12
    &END QS
    &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.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
