&GLOBAL
  PRINT_LEVEL LOW
  PROJECT H2O-bs_input
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE NVE
    STEPS 5
    TEMPERATURE 300.0
    TIMESTEP 0.1
  &END MD
&END MOTION

&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
    &END QS
    &SCF
      EPS_SCF 1.0E-4
      SCF_GUESS ATOMIC
    &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
      POTENTIAL GTH
      &BASIS
        # Basis set name:  DZVP-GTH-PADE  for symbol:  H
        # Basis set read from the basis set filename: BASIS_SET
        2
        1 0 0 4 2
        8.3744350009 -0.0238943732 0.
        1.805868146 -0.1397943259 0.
        0.4852531032 -0.2530970874 0.
        0.1658235797 -0.6955307423 1.
        2 1 1 1 1
        0.7 1.
      &END BASIS
      &POTENTIAL
        # Potential name:  GTH-PADE-Q1  for symbol:  H
        # Potential read from the potential filename: POTENTIAL
        1
        0.2 2 -4.1802368 0.72507482
        0
      &END POTENTIAL
    &END KIND
    &KIND O
      POTENTIAL GTH
      &BASIS
        # Basis set name:  DZVP-GTH-PADE  for symbol:  O
        # Basis set read from the basis set filename: BASIS_SET
        2
        2 0 1 4 2 2
        8.3044042305 0.1510163077 0. -0.0995678047 0.
        2.4579452461 -0.0393193874 0. -0.3011430914 0.
        0.7597363524 -0.6971729792 0. -0.475085273 0.
        0.2136387585 -0.3841125601 1. -0.3798775565 1.
        3 2 2 1 1
        0.8 1.
      &END BASIS
      &POTENTIAL
        # Potential name:  GTH-PADE-Q6  for symbol:  O
        # Potential read from the potential filename: POTENTIAL
        2 4
        0.24762086 2 -16.58031797 2.39570092
        2
        0.22178614 1 18.26691718
        0.2568289 0
      &END POTENTIAL
    &END KIND
  &END SUBSYS
&END FORCE_EVAL
