
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 200
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-8
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 0
      &DISTRIBUTION
        BASIC_OPTIMIZATION .FALSE.
        BASIC_CLUSTER_OPTIMIZATION .TRUE.
      &END
    &END QS
    &SCF
      EPS_SCF 1.0E-4
      SCF_GUESS ATOMIC
      &OT ON
        MINIMIZER DIIS
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.0 4.0 4.0
    &END CELL
    &COORD
    O   0.000000    0.000000   -0.065587
    H   0.000000   -0.757136    0.520545
    H   0.000000    0.757136    0.520545
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PADE
      POTENTIAL GTH-PADE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O_OT_ASPC
  RUN_TYPE MD
  PRINT_LEVEL LOW
  &DBCSR
    USE_MPI_RMA T
  &END
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE LANGEVIN
    STEPS 5
    TIMESTEP 0.1
    TEMPERATURE 300.0
    &LANGEVIN
      GAMMA 0.000
      SHADOW_GAMMA 0.001
    &END
  &END MD
&END MOTION
