&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT H2O-ls-EMD
  RUN_TYPE EHRENFEST_DYN
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TEMPERATURE 300.0
    TIMESTEP [au_t] 0.25
  &END MD
&END MOTION

&FORCE_EVAL
  METHOD QUICKSTEP
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
    &LS_SCF
      EPS_FILTER 1.0E-10
      EPS_LANCZOS 1.0E-8
      MAX_ITER_LANCZOS 30
      SIGN_SQRT_ORDER 3
    &END LS_SCF
    &MGRID
      CUTOFF 150
    &END MGRID
    &PRINT
      &ENERGY_WINDOWS
        N_WINDOWS 10
        PRINT_CUBES
        &EACH
          MD 2
        &END EACH
      &END ENERGY_WINDOWS
      &MOMENTS MEDIUM
        ADD_LAST NUMERIC
        FILENAME output
        PERIODIC .FALSE.
      &END MOMENTS
    &END PRINT
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &REAL_TIME_PROPAGATION
      DENSITY_PROPAGATION .TRUE.
      EPS_ITER 1.0E-9
      EXP_ACCURACY 1.0E-11
      INITIAL_WFN SCF_WFN
      MAT_EXP TAYLOR
      MAX_ITER 7
      PROPAGATOR ETRS
      &PRINT
        &CURRENT
          STRIDE 3 3 3
          &EACH
            MD 1
          &END EACH
        &END CURRENT
      &END PRINT
    &END REAL_TIME_PROPAGATION
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 20
      SCF_GUESS ATOMIC
      &OT ON
        ROTATION
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 10
      &END OUTER_SCF
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 6.0 6.0 6.0
    &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 DZV-GTH-PBE
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-PBE
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
