
&FORCE_EVAL
  METHOD QUICKSTEP
  &DFT
    &REAL_TIME_PROPAGATION
       MAX_ITER 7 
       MAT_EXP TAYLOR
       PROPAGATOR ETRS
       EXP_ACCURACY 1.0E-11
       EPS_ITER 1.0E-9
       INITIAL_WFN SCF_WFN
       DENSITY_PROPAGATION .TRUE.
    &END
    BASIS_SET_FILE_NAME ../../../data/BASIS_SET
    POTENTIAL_FILE_NAME ../../../data/POTENTIAL
    &MGRID
      CUTOFF 150
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
      MAP_CONSISTENT
    &END QS
    &SCF
      MAX_SCF 20
      EPS_SCF 1.0E-6
      SCF_GUESS ATOMIC
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 10
      &END
      &OT ON
        ROTATION
      &END OT
    &END SCF
    &LS_SCF
      EPS_FILTER 1.0E-10
      EPS_LANCZOS 1.0E-8
      MAX_ITER_LANCZOS 30
      SIGN_SQRT_ORDER 3
    &END LS_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
&GLOBAL
  PROJECT H2O-ls-RTP
  RUN_TYPE RT_PROPAGATION
  PRINT_LEVEL MEDIUM
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 2
    TIMESTEP [au_t] 0.25
    TEMPERATURE 300.0
  &END MD
&END MOTION
