&GLOBAL
  PRINT_LEVEL LOW
  PROJECT scan_zn_1w_cp2k
  RUN_TYPE MD
&END GLOBAL

&MOTION
  &MD
    ENSEMBLE REFTRAJ
    STEPS 5
    TEMPERATURE 0.0
    TIMESTEP 0.5
    &REFTRAJ
      EVAL ENERGY
      TRAJ_FILE_NAME ../sample_xyz/ref_geos.xyz
    &END REFTRAJ
  &END MD
  &PRINT
    &FORCES OFF
    &END FORCES
    &RESTART OFF
    &END RESTART
    &RESTART_HISTORY OFF
    &END RESTART_HISTORY
    &TRAJECTORY OFF
    &END TRAJECTORY
    &VELOCITIES OFF
    &END VELOCITIES
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD QS
  &DFT
    CHARGE 2
    MULTIPLICITY 1
    &QS
      EPS_DEFAULT 1.0E-12
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
      METHOD PM6
      &SE
        &COULOMB
          CUTOFF [bohr] 24.0
          RC_RANGE [bohr] 0.1
        &END COULOMB
        &EXCHANGE
          CUTOFF [bohr] 24.0
          RC_RANGE [bohr] 0.1
        &END EXCHANGE
      &END SE
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      MAX_SCF 50
      SCF_GUESS atomic
      &MIXING
        ALPHA 0.2
        METHOD DIRECT_P_MIXING
      &END MIXING
      &OT ON
        MINIMIZER DIIS
        N_DIIS 7
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END OT
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 4
      &END OUTER_SCF
      &PRINT
        &RESTART OFF
        &END RESTART
        &RESTART_HISTORY OFF
        &END RESTART_HISTORY
      &END PRINT
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 15.0 15.0 15.0
    &END CELL
    &KIND H
      BASIS_SET TZV2P-GTH-q1
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND O
      BASIS_SET TZV2P-GTH-q6
      POTENTIAL GTH-PBE-q6
    &END KIND
    &KIND Zn
      BASIS_SET TZV-GTH-q12-confined
      POTENTIAL GTH-PBE-q12
    &END KIND
    &TOPOLOGY
      CONNECTIVITY OFF
      COORDINATE XYZ
      COORD_FILE_NAME ../sample_xyz/ref_geos.xyz
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
