&GLOBAL
  PRINT_LEVEL LOW
  PROJECT hex-ice
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TEMPERATURE 300
    TIMESTEP 0.5
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD QS
  STRESS_TENSOR ANALYTICAL
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &ALMO_SCF
      ALMO_ALGORITHM DIAG
      ALMO_EXTRAPOLATION_ORDER 3
      ALMO_SCF_GUESS ATOMIC
      DELOCALIZE_METHOD FULL_SCF
      EPS_FILTER 1.0E-8
      XALMO_EXTRAPOLATION_ORDER 2
      &ALMO_OPTIMIZER_DIIS
        EPS_ERROR 5.0E-4
        MAX_ITER 100
        N_DIIS 4
      &END ALMO_OPTIMIZER_DIIS
      &XALMO_OPTIMIZER_PCG
        CONJUGATOR LIU_STOREY
        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
    &MGRID
      CUTOFF 200
      NGRIDS 4
    &END MGRID
    &PRINT
    &END PRINT
    &QS
      ALMO_SCF T
      EPS_DEFAULT 1.0E-8
    &END QS
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      @INCLUDE '../regtest-almo-1/ice.cell'
      MULTIPLE_UNIT_CELL 1 1 1
    &END CELL
    &COORD
      @INCLUDE '../regtest-almo-1/ice.xyz'
    &END COORD
    &KIND H
      BASIS_SET SZV-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND O
      BASIS_SET SZV-GTH
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &TOPOLOGY
      MULTIPLE_UNIT_CELL 1 1 1
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
