&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
    &KG_METHOD
      &XC
        &XC_FUNCTIONAL
          &KE_GGA
            FUNCTIONAL LLP
          &END KE_GGA
        &END XC_FUNCTIONAL
      &END XC
    &END KG_METHOD
    &LS_SCF
      EPS_FILTER 1.0E-6
      EPS_LANCZOS 1.0E-4
      MAX_ITER_LANCZOS 30
      SIGN_SQRT_ORDER 3
    &END LS_SCF
    &MGRID
      CUTOFF 100
      &RS_GRID
        DISTRIBUTION_TYPE DISTRIBUTED
      &END RS_GRID
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-8
      KG_METHOD
      LS_SCF
    &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
      MCWEENY_MAX_ITER 1
      PROPAGATOR ETRS
      &PRINT
        &CURRENT
          STRIDE 3 3 3
          &EACH
            MD 1
          &END EACH
        &END CURRENT
      &END PRINT
    &END REAL_TIME_PROPAGATION
    &XC
      &XC_FUNCTIONAL
        &PBE
        &END PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.0 6.0 3.0
    &END CELL
    &COORD
      O   0.000000    0.000000   -0.065587 H2O
      H   0.000000   -0.757136    0.520545 H2O
      H   0.000000    0.757136    0.520545 H2O
      H   2.000000    2.500000    0.000000 H2
      H   2.000000   -2.500000    0.000000 H2
    &END COORD
    &KIND H
      BASIS_SET SZV-GTH-PADE
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET SZV-GTH-PADE
      POTENTIAL GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
