&GLOBAL
  PRINT_LEVEL LOW
  PROJECT H2O_OT_ASPC
  RUN_TYPE MD
&END GLOBAL

&EXT_RESTART
  RESTART_FILE_NAME H2O_OT_ASPC-1.restart
&END EXT_RESTART

&MOTION
  &MD
    ENSEMBLE LANGEVIN
    STEPS 5
    TEMPERATURE 300.0
    TIMESTEP 0.1
    &LANGEVIN
      GAMMA 0.0001
      SHADOW_GAMMA 0.01
    &END LANGEVIN
  &END MD
&END MOTION

#CPQA DEPENDS H2O-OT-ASPC-5.inp
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
    WFN_RESTART_FILE_NAME RESTART
    &MGRID
      CUTOFF 200
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 0
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      EPS_SCF_HIST 1.0E-5
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 5
      MAX_SCF_HIST 2
      SCF_GUESS HISTORY_RESTART
      &OT ON
        MINIMIZER DIIS
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 10
      &END OUTER_SCF
      &PRINT
        &RESTART_HISTORY
          LOG_PRINT_KEY
        &END RESTART_HISTORY
      &END PRINT
    &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
