! **** Generic parameters
! *** Project name
@SET PNAME Au12-rmsd
!
! dinamica di una particella di Au 13
!
@SET PPATH ../../../data 
! **** Global settings
&GLOBAL
  PROJECT Au12_rmsd_AB_mtd
 IOLEVEL      MEDIUM
 PREFERRED_FFT_LIBRARY FFTW
 RUN_TYPE     MD
 WALLTIME     10500
 FLUSH_SHOULD_FLUSH T
&END
&FORCE_EVAL
  METHOD      Quickstep
  &DFT
    ! ** PATH for potentials
    POTENTIAL_FILE_NAME ${PPATH}/GTH_POTENTIALS
    BASIS_SET_FILE_NAME ${PPATH}/BASIS_MOLOPT
    !UKS
    CHARGE 0
    !MULTIPLICITY 2
    ! CHOLESKY OFF
    &SCF
      SCF_GUESS    ATOMIC
      EPS_SCF      1.0E-3
      MAX_SCF      3
      &OUTER_SCF OFF
        EPS_SCF    1.0E-5
        MAX_SCF    50
      &END
      &OT
         MINIMIZER CG
!        MINIMIZER DIIS
        N_DIIS 7
        ! SAFE_DIIS FALSE
        PRECONDITIONER FULL_SINGLE_INVERSE
        ENERGY_GAP 0.04
      &END OT
    &END
    &XC
      &XC_FUNCTIONAL PBE
      &END
    &END
    &QS
      METHOD       GPW
      EPS_DEFAULT  1.0E-12
      MAP_CONSISTENT
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
    &END
    &MGRID
      &RS_GRID
        DISTRIBUTION_TYPE DISTRIBUTED
      &END
      CUTOFF       40
      NGRIDS        4
    &END
  &END SECTION DFT
  &SUBSYS
    &CELL
       ABC  8 8 8 
       PERIODIC NONE
    &END CELL
    &KIND  Au
      ELEMENT Au
      POTENTIAL GTH-PBE-q11
      BASIS_SET DZVP-MOLOPT-SR-GTH
    &END
    &TOPOLOGY
      COORD_FILE_NAME ../sample_xyz/Au12.xyz
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY
   &COLVAR
     &RMSD
       &FRAME
         COORD_FILE_NAME ../sample_xyz/Au12-planar.xyz
       &END
       &FRAME
         COORD_FILE_NAME ../sample_xyz/Au12-cage.xyz
       &END
       SUBSET_TYPE LIST
       ATOMS 1 3 5 6 8 9
     &END 
   &END
!   &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
     &PRINT
       &COLVAR
          COMMON_ITERATION_LEVELS 3
         &EACH
           MD 1
         &END
       &END
       &HILLS
         COMMON_ITERATION_LEVELS 3
          &EACH
            MD 1
          &END
        &END
     &END
   &END METADYN
 &END FREE_ENERGY
  &MD
    ENSEMBLE NVT
    STEPS  5
    TIMESTEP 1
    TEMPERATURE 300.0
!    TEMP_TOL 150
    &THERMOSTAT
      TYPE NOSE
      &NOSE
        LENGTH 6
        YOSHIDA 3
        TIMECON 1500
        MTS 2
      &END NOSE
    &END THERMOSTAT
    &PRINT
      &ENERGY
        &EACH
          MD 10
        &END
        ADD_LAST NUMERIC
      &END
    &END PRINT
  &END MD
  &PRINT
    &TRAJECTORY
      &EACH
        MD      10
      &END
    &END
    &RESTART
      &EACH
        MD      10
      &END
    &END
  &END
&END MOTION
