&GLOBAL
  PRINT_LEVEL LOW
  PROJECT langevin_regions-7
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE LANGEVIN
    STEPS 10
    TEMPERATURE 300.0
    #    &THERMAL_REGION
    #      DO_LANGEVIN_DEFAULT T
    #      &DEFINE_REGION
    #        TEMPERATURE 300.0
    #        NOISY_GAMMA_REGION 0.5
    #        LIST  2 3 5 6
    #      &END DEFINE_REGION
    #      &DEFINE_REGION
    #        TEMPERATURE 300.0
    #        NOISY_GAMMA_REGION 0.1
    #        LIST  1  4
    #      &END DEFINE_REGION
    #      &PRINT
    #        &LANGEVIN_REGIONS
    #        &END LANGEVIN_REGIONS
    #      &END PRINT
    #    &END THERMAL_REGION
    TEMP_KIND TRUE
    TIMESTEP 0.5
    &LANGEVIN
      GAMMA 0.005
      NOISY_GAMMA 0.1
    &END LANGEVIN
    &PRINT
      &TEMP_KIND
      &END TEMP_KIND
    &END PRINT
  &END MD
  # &CONSTRAINT
  #   &FIXED_ATOMS
  #     COMPONENTS_TO_FIX  XYZ
  #     LIST  1
  #   &END FIXED_ATOMS
  # &END CONSTRAINT
&END MOTION

&FORCE_EVAL
  METHOD QS
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 120
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-5
      EXTRAPOLATION_ORDER 0
    &END QS
    &SCF
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 8
      MAX_SCF_HIST 1
      SCF_GUESS ATOMIC
      &OT
        MINIMIZER DIIS
      &END OT
      &PRINT
        &RESTART OFF
        &END RESTART
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL Pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 15 4 4
    &END CELL
    &COORD
      O   -2.1851407219936667E+00    7.2967498238341422E-02   -7.2483003164188445E-02
      H   -3.0734972313198958E+00   -2.1927059060618223E-01    2.2358930212544159E-01
      H   -1.5744577208735295E+00   -3.7320462095633145E-01    5.2420670868046348E-01
      O    2.0176117296688392E+00   -2.2462506436145036E-01   -7.7000611000571109E-02
      H    1.8710559237997963E+00   -8.0936924831478196E-01    6.7628363454123130E-01
      H    2.0137774657932774E+00    6.7378234216598987E-01    2.3030804464356511E-01
    &END COORD
    &KIND H
      BASIS_SET dZVp-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET dZVp-GTH
      POTENTIAL GTH-PADE-q6
    &END KIND
    &VELOCITY
      3.3439018996577570E-04    1.4110529033411730E-04    4.2695494810092514E-05
      1.6543642712739382E-04   -2.5666057874127140E-04   -1.7017424099408598E-04
      -1.1172261880310327E-05   -2.2670051828177089E-04   -2.0687511758215679E-05
      -2.3013742237952512E-04    1.7493505065384676E-04   -1.4668858034330300E-04
      1.6671934568516603E-05    2.6446788340866626E-04    2.1966873268873042E-04
      5.5277429519875760E-04    1.3409949983208598E-04   -2.5867505574580238E-04
    &END VELOCITY
  &END SUBSYS
&END FORCE_EVAL
