[CP2K-user] [CP2K:19852] cp2k input for semiemperical

[Saurabh Negi]

My metadynamics is not running properly 
Please check my input file

&GLOBAL
  PROJECT 1a
  RUN_TYPE MD
  PRINT_LEVEL MEDIUM
&END GLOBAL

#&EXT_RESTART
#RESTART_FILE_NAME 1a-1.restart
#&END EXT_RESTART

&MOTION
  &MD
    ENSEMBLE NVT # ENSEMBLE NVE
    STEPS 200000
    TIMESTEP 1.0
    TEMPERATURE 295.0
    &THERMOSTAT
      &NOSE
        LENGTH 3 # 3 is the default
        MTS 2 # 2 is the default
        TIMECON 300.0
        YOSHIDA 3 # 3 is the default
      &END NOSE
    &END THERMOSTAT
  &END MD
 
  &FREE_ENERGY
    &METADYN
      DO_HILLS
      NT_HILLS 100
      WW 3.0e-3


      &METAVAR
        SCALE 0.3
        COLVAR 1

        &WALL
          POSITION [angstrom] 4.0
          TYPE QUADRATIC
          &QUADRATIC
            DIRECTION WALL_PLUS
            K [kcalmol] 150
          &END QUADRATIC
&END WALL
      &END METAVAR

      &PRINT
        &COLVAR
           COMMON_ITERATION_LEVELS 3
           &EACH
             MD 1
           &END
        &END
      &END
    &END METADYN
  &END


  &PRINT
    &RESTART_HISTORY
      &EACH
        MD 100
      &END
    &END RESTART_HISTORY
    &VELOCITIES
      &EACH
        MD 1
      &END
    &END
  # Normal restart file
  &RESTART
    &EACH
      MD 1
    &END
  &END RESTART
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep              ! Electronic structure method (DFT,...)
  &DFT
    CHARGE = 0
    MULTIPLICITY = 2
    LSD
    BASIS_SET_FILE_NAME  BASIS_SET.txt
    POTENTIAL_FILE_NAME  POTENTIAL.txt
    # if WFN restart is required
    WFN_RESTART_FILE_NAME 1a-RESTART.wfn
    &MGRID
     #CUTOFF 1000
      CUTOFF 300
      NGRIDS 4
      REL_CUTOFF 60
    &END MGRID
    &QS
      METHOD PM6
      EPS_DEFAULT 1.0E-10 # 1.0E-10 is the default
    &END QS
   &SCF
     SCF_GUESS RESTART
     EPS_SCF 1.0E-5 # 1.0E-5 is the default
     MAX_SCF 600 # 50 is the default
     &OT
     MINIMIZER CG
     PRECONDITIONER FULL_ALL
     LINESEARCH 3PNT
     &END
     &OUTER_SCF
       EPS_SCF 1.0E-5 # 1.0E-5 is the default
       MAX_SCF 20 # Keep > 100 when OT is on
     &END
   &END SCF  
   &XC
     &XC_FUNCTIONAL BLYP
     &END XC_FUNCTIONAL
     &vdW_POTENTIAL
       DISPERSION_FUNCTIONAL PAIR_POTENTIAL # POTENTIAL_TYPE is alias to 
DISPERSION_FUNCTIONAL
       &PAIR_POTENTIAL
         TYPE DFTD3
         PARAMETER_FILE_NAME dftd3.dat
         REFERENCE_FUNCTIONAL PBE
       &END PAIR_POTENTIAL
    &END vdW_POTENTIAL
   &END XC
   &POISSON                    ! Solver requested for non periodic 
calculations
      PERIODIC XYZ          ! Type of solver
   &END POISSON
  &END DFT  
  &SUBSYS
    &CELL
  A     20.0000000     0.00000000     0.00000000
  B     0.00000000     20.0000000     0.00000000
  C     0.00000000     0.00000000     20.00000000

      PERIODIC XYZ              ! Non periodic calculations. That's why the 
POISSON section is needed 
    &END CELL
    &TOPOLOGY                    ! Section used to center the atomic 
coordinates in the given box. Useful for big molecules
      COORD_FILE_FORMAT xyz
      COORD_FILE_NAME  1a.xyz
    &END
    &KIND H
      ELEMENT H
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q1
    &END KIND    
    &KIND O
      ELEMENT O
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q6
    &END KIND    
    &KIND C
      ELEMENT C
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q4
    &END KIND   
      &KIND Cl
      ELEMENT Cl
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q7
    &END KIND  

     &COLVAR
      &DISTANCE
        ATOMS 2 5
      &END DISTANCE
     &END COLVAR
  &END SUBSYS
&END FORCE_EVAL


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