Input file

Sushi lennard... at gmail.com
Tue Nov 14 10:26:07 CET 2017


Dear all,

I try to run an Umbrella Sampling Simulation for the Cl- + H3C-Cl -> Cl-CH3 
+ Cl- reaction to introduce myself to CP2K and I wanted to ask whether my 
setup is okey or not. I am also very interested in possible pitfalls and so 
on and things which can be improved. 

Any help would be very appreciated
Thanks in advanced
Sushi


&GLOBAL
  PROJECT MD       
  RUN_TYPE MD           
  PRINT_LEVEL LOW            
&END GLOBAL
 
&FORCE_EVAL
  METHOD QuickStep
  &DFT                       # Use density functional theory
    BASIS_SET_FILE_NAME BASIS_MOLOPT
    CHARGE -1
    POTENTIAL_FILE_NAME POTENTIAL
    &POISSON                    
     PERIODIC NONE
     PSOLVER  WAVELET          ! Type of solver
    &END POISSON
    &SCF                              
      SCF_GUESS ATOMIC ! can be used to RESTART an interrupted calculation
      MAX_SCF 30
      EPS_SCF 1.0E-5 ! accuracy of the SCF procedure typically 1.0E-6 - 
1.0E-7
      &OT
        ! an accurate preconditioner suitable also for larger systems
        PRECONDITIONER FULL_SINGLE_INVERSE
        ! the most robust choice (DIIS might sometimes be faster, but not 
as stable).
        MINIMIZER DIIS
      &END OT
      &OUTER_SCF ! repeat the inner SCF cycle 10 times
        MAX_SCF 10
        EPS_SCF 1.0E-5 ! must match the above
      &END
      ! do not store the wfn during MD
      &PRINT
        &RESTART OFF
        &END
      &END
    &END SCF
    &MGRID
      CUTOFF 400             # plane-wave cutoff for the charge density 
[Rydbergs]
    &END MGRID  
    &XC                      # parameters for exchange-correlation 
functional
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
      &VDW_POTENTIAL
        POTENTIAL_TYPE PAIR_POTENTIAL 
        &PAIR_POTENTIAL
           PARAMETER_FILE_NAME dftd3.dat
           TYPE DFTD3
           REFERENCE_FUNCTIONAL PBE
           R_CUTOFF [angstrom] 16
        &END
      &END VDW_POTENTIAL 
    &END XC
  &END DFT
  &SUBSYS
    &CELL                    # box containing the molecule: 15x15x15 
Angstroms
      ABC [angstrom] 30 30 30
      PERIODIC NONE
    &END CELL
    &COORD                   # coordinates of the atoms in the box 
[Angstroms]
      Cl  5.047   0.000   0.000 
      C   1.244   0.000   0.000 
      Cl -0.559   0.000   0.000  
      H   1.608   0.000   1.028     
      H   1.608  -0.890  -0.514 
      H   1.608   0.890  -0.514 
    &END COORD
    &TOPOLOGY
     &CENTER_COORDINATES T
     &END
    &END
    &KIND H                  # basis sets and pseudo-potentials for atomic 
species
      ELEMENT H
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q1
    &END KIND
    &KIND C
      ELEMENT C
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q4
    &END KIND
    &KIND Cl
      ELEMENT Cl
      BASIS_SET DZVP-MOLOPT-GTH
      POTENTIAL GTH-PBE-q7
    &END KIND

    &COLVAR
     &DISTANCE
      ATOMS 1 2
      AXIS X
     &END
     &PRINT
      &PROGRAM_RUN_INFO ON
       &EACH
        MD 1
       &END
      &END PROGRAM_RUN_INFO
     &END PRINT
    &END
  &END SUBSYS
&END FORCE_EVAL

&MOTION
    &GEO_OPT
        OPTIMIZER BFGS
        MAX_ITER 100
        MAX_DR [bohr] 0.003
        &BFGS
        &END
    &END
    &CONSTRAINT
     &COLLECTIVE
      COLVAR 1
      MOLECULE 1
      INTERMOLECULAR .TRUE.
      TARGET [angstrom] 3.047
      TARGET_GROWTH [angstrom] 0.1
     &END
    &END
&MD
    ENSEMBLE NVT
    TEMPERATURE [K] 300
    TIMESTEP [fs] 0.5
    STEPS 4000
    &THERMOSTAT
     TYPE CSVR
     &CSVR
      TIMECON [fs] 20.
     &END
    &END THERMOSTAT
&END
    &PRINT
        &TRAJECTORY
            &EACH
                MD 1
            &END EACH
        &END TRAJECTORY
    &VELOCITIES OFF
    &END VELOCITIES
    &FORCES OFF
    &END FORCES
    &RESTART_HISTORY
        &EACH
            MD 500
        &END
    &END RESTART_HISTORY
        &RESTART
            BACKUP_COPIES 3
            &EACH
                MD 1
            &END
        &END RESTART
    &END PRINT
&END
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