&GLOBAL
  PRINT_LEVEL LOW
  PROJECT HF_MC
  RUN_TYPE MC
&END GLOBAL

&MOTION
  &MC
    ENSEMBLE traditional
    ETA 0.0
    IPRINT 1
    LBIAS no
    LSTOP yes
    NMOVES 1
    NSTEP 5
    PRESSURE 1.013
    RCLUS 3.5
    RESTART no
    RESTART_FILE_NAME mc_restart_1
    TEMPERATURE 350.0
    VIRIAL_TEMPS 300.0
    &AVBMC
      AVBMC_ATOM 1
      AVBMC_RMAX 5.0
      AVBMC_RMIN 1.0
      PBIAS 0.5
    &END AVBMC
    &MAX_DISPLACEMENTS
      &BOX_DISPLACEMENTS
        RMCLTRANS 1.0
        RMVOLUME 100.5
      &END BOX_DISPLACEMENTS
      &MOL_DISPLACEMENTS
        RMANGLE 3.0
        RMBOND 0.074
        RMDIHEDRAL 3.0
        RMROT 26.0
        RMTRANS 4.38
      &END MOL_DISPLACEMENTS
    &END MAX_DISPLACEMENTS
    &MOVE_PROBABILITIES
      PMAVBMC 0.0
      PMCLTRANS 1.0
      PMHMC 0.0
      PMSWAP 0.0
      PMTRAION 0.0
      PMTRANS 0.0
      PMVOLUME 0.0
      &BOX_PROBABILITIES
        PMCLUS_BOX 1.0
        PMHMC_BOX 1.0
        PMVOL_BOX 1.0
      &END BOX_PROBABILITIES
      &MOL_PROBABILITIES
        PMAVBMC_MOL 1.0
        PMROT_MOL 1.0
        PMSWAP_MOL 1.0
        PMTRAION_MOL 1.0
        PMTRANS_MOL 1.0
      &END MOL_PROBABILITIES
    &END MOVE_PROBABILITIES
    &MOVE_UPDATES
      IUPTRANS 50
      IUPVOLUME 50
    &END MOVE_UPDATES
  &END MC
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME GTH_BASIS_SETS
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 200
      NGRIDS 4
      REL_CUTOFF 40
    &END MGRID
    &QS
    &END QS
    &SCF
      EPS_SCF 1.00E-05
      MAX_SCF 8
      SCF_GUESS ATOMIC
      &OT
        #        ALGORITHM IRAC
        MINIMIZER DIIS
        #       N_DIIS 7
        PRECONDITIONER FULL_ALL
      &END OT
      &OUTER_SCF
        EPS_SCF 1.00E-05
        MAX_SCF 40
      &END OUTER_SCF
    &END SCF
    &XC
      &XC_FUNCTIONAL PADE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 13.8 13.8 13.8
    &END CELL
    &COORD
      F                 0.0000        13.8000         0.0000
      H                 0.2619        12.8748         0.2559
      F                 3.4500         6.9000         0.0000
      H                 3.7119         5.9748         0.2559
      F                 6.9000        13.8000         0.0000
      H                 7.1619        12.8748         0.2559
      F                10.3500         6.9000         0.0000
      H                10.6119         5.9748         0.2559
      F                 2.0000        13.8000         6.9000
      H                 2.2619        12.8748         7.1559
    &END COORD
    &KIND H
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q1
    &END KIND
    &KIND F
      BASIS_SET DZVP-GTH
      POTENTIAL GTH-BLYP-q7
    &END KIND
    &TOPOLOGY
      CONNECTIVITY MOL_SET
      &MOL_SET
        &MOLECULE
          CONN_FILE_NAME topology_atoms_hf.psf
          NMOL 5
        &END MOLECULE
      &END MOL_SET
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
