#CPQA INCLUDE BASIS_SET
#CPQA INCLUDE POTENTIAL
&GLOBAL
  PROJECT h2o_pint_qs_nve
  RUN_TYPE                   PINT
  PRINT_LEVEL                LOW
&END GLOBAL
&MOTION
  &PINT
    P                        4
    PROC_PER_REPLICA         1
    NUM_STEPS               10
    TEMP                    50.0
    DT                       0.5
    NRESPA                   2
    TRANSFORMATION           NORMAL
  &END PINT
&END MOTION
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &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
      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
