&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    &QS
      LS_SCF
    &END QS
    &POISSON
      PERIODIC NONE
      PSOLVER  MT
    &END POISSON
    &LS_SCF
      MAX_SCF     25
      EPS_SCF     1.0E-8
      EPS_FILTER  1.0E-8
      S_PRECONDITIONER  NONE
      REPORT_ALL_SPARSITIES OFF
      PURIFICATION_METHOD TRS4
      EXTRAPOLATION_ORDER  3
      MATRIX_CLUSTER_TYPE MOLECULAR
      &PAO
        PREOPT_DM_FILE H2O_ref_LS_DM_SPIN_1_RESTART.dm
        RESTART_FILE H2O_pao_exp-1_0.pao
        EPS_PAO    1.0E-6
        MAX_PAO    100
        PARAMETERIZATION EXP
        PENALTY_STRENGTH 0.0
        &LINE_SEARCH
          METHOD ADAPT
        &END LINE_SEARCH
      &END PAO
    &END
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 4.0 4.0 4.0
      PERIODIC NONE
    &END CELL
    &COORD
      O         2.6116774290        4.1629472392        4.1629480502 mol1
      H         1.8450021896        4.5850871565        4.5850871241 mol1
      H         2.2373131663        3.5277354616        3.5277353471 mol1
    &END COORD
    &KIND H
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
      PAO_BASIS_SIZE 4
    &END KIND
    &KIND O
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE
      PAO_BASIS_SIZE 4
    &END KIND
    &TOPOLOGY
       &CENTER_COORDINATES
       &END
    &END
  &END SUBSYS
&END FORCE_EVAL
&MOTION
  &MD
    TIMESTEP 0.1
    STEPS 3
    TEMPERATURE 300
    ENSEMBLE NVE
  &END
&END MOTION
&GLOBAL
  PROJECT H2O_pao_exp_cluster_MD
  RUN_TYPE MD
&END GLOBAL
