@SET PNAME Au13-ico
&GLOBAL
  FLUSH_SHOULD_FLUSH T
  IOLEVEL MEDIUM
  PREFERRED_FFT_LIBRARY FFTW
  PROJECT Au13ico_mtd
  RUN_TYPE MD
  WALLTIME 10500
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    CHARGE 0
    MULTIPLICITY 2
    POTENTIAL_FILE_NAME GTH_POTENTIALS
    UKS
    &MGRID
      CUTOFF 40
      NGRIDS 4
      &RS_GRID
        DISTRIBUTION_TYPE DISTRIBUTED
      &END RS_GRID
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
      METHOD GPW
    &END QS
    ! CHOLESKY OFF
    &SCF
      ADDED_MOS 10 10
      EPS_SCF 1.0E-5
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 30
      SCF_GUESS ATOMIC
      &MIXING
        ALPHA 0.4
        METHOD BROYDEN_MIXING
        NBUFFER 8
      &END MIXING
      &SMEAR
        ELECTRONIC_TEMPERATURE 300
        METHOD FERMI_DIRAC
      &END SMEAR
    &END SCF
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC 8 8 8
      PERIODIC NONE
    &END CELL
    &COLVAR
      &GYRATION_RADIUS
        KINDS Au
      &END GYRATION_RADIUS
    &END COLVAR
    &KIND Au
      BASIS_SET SZV-MOLOPT-SR-GTH
      ELEMENT Au
      POTENTIAL GTH-PBE-q11
    &END KIND
    &TOPOLOGY
      CONNECTIVITY OFF
      COORDINATE XYZ
      COORD_FILE_NAME ../sample_xyz/Au13-ico.xyz
    &END TOPOLOGY
    !   &COLVAR
    !     &COORDINATION
    !       KINDS_FROM  Au
    !       KINDS_TO  Au
    !        R0 3
    !        NN 8
    !        ND 12
    !     &END
    !   &END
  &END SUBSYS
&END FORCE_EVAL

&MOTION
  &FREE_ENERGY
    &METADYN
      DO_HILLS T
      LAGRANGE
      NT_HILLS 2
      WW 1.0e-3
      &METAVAR
        COLVAR 1
        LAMBDA 0.1
        MASS 20.0
        SCALE 0.05
        !       ! &WALL
        !       !   POSITION 10.0
        !       !   TYPE QUADRATIC
        !       !   &QUADRATIC
        !       !     DIRECTION WALL_PLUS
        !       !     K 1.0
        !       !   &END
        !       ! &END
      &END METAVAR
      &PRINT
        &COLVAR
          COMMON_ITERATION_LEVELS 3
          &EACH
            MD 1
          &END EACH
        &END COLVAR
        &HILLS
          COMMON_ITERATION_LEVELS 3
          &EACH
            MD 1
          &END EACH
        &END HILLS
      &END PRINT
    &END METADYN
  &END FREE_ENERGY
  &MD
    ENSEMBLE NVT
    STEPS 3
    TEMPERATURE 300.0
    TIMESTEP 1
    &PRINT
      &ENERGY
        ADD_LAST NUMERIC
        &EACH
          MD 10
        &END EACH
      &END ENERGY
    &END PRINT
    !    TEMP_TOL 150
    &THERMOSTAT
      TYPE NOSE
      &NOSE
        LENGTH 6
        MTS 2
        TIMECON 1500
        YOSHIDA 3
      &END NOSE
    &END THERMOSTAT
  &END MD
  &PRINT
    &RESTART
      &EACH
        MD 10
      &END EACH
    &END RESTART
    &TRAJECTORY
      &EACH
        MD 10
      &END EACH
    &END TRAJECTORY
  &END PRINT
&END MOTION
