#CPQA DEPENDS H2O-OT-ASPC-4.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-8
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 2
    &END QS
    &SCF
      EPS_SCF 1.0E-4
      SCF_GUESS RESTART
      &OT ON
        MINIMIZER DIIS
      &END OT
      &PRINT
        &RESTART
           FILENAME =SCF_RESTART
           BACKUP_COPIES 0
        &END
        &RESTART_HISTORY
           &EACH
             __ROOT__ 1
             MD       1
             QS_SCF   0
           &END
           LOG_PRINT_KEY
           ADD_LAST NUMERIC
           FILENAME =RESTART
           BACKUP_COPIES 4
        &END
      &END
    &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
&GLOBAL
  PROJECT H2O_OT_ASPC
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL
&MOTION
  &MD
    ENSEMBLE LANGEVIN
    STEPS 5
    TIMESTEP 0.1
    TEMPERATURE 300.0
    &LANGEVIN
      GAMMA 0.0001
      SHADOW_GAMMA 0.01
    &END
  &END MD
  &PRINT
    &RESTART
      &EACH
        MD 1
      &END
    &END
  &END
&END MOTION
