[DFTB-Plus-User] Dispersion

[张超]

Dear all,
    I will calculate the dynamics processes of the multi-walled carbon nanotubes (MWCNTs). 
    The configuration of MWCNTs changes significantly and even completely broken during the calculation. 
    Should I use the UFF dispersion or the Slater-Kirkwood dispersion model to describe 
    the van der Waals interactions of the MWCNTs? 
    I think that the UFF dispersion is more accurate than the Slater-Kirkwood model. Right?

Geometry = GenFormat {
  <<< "geom.gen"
}
Driver = VelocityVerlet {
  MovedAtoms = 1:-1
  Steps = 10000
  KeepStationary = Yes
  TimeStep [fs] = 1
  OutputPrefix = "geom.out"
  Thermostat = None {}
  Velocities [AA/ps] = {                
   <<< "velocity.txt"
   }
   ConvergentForcesOnly = Yes 
}
Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1.0e-5
  MaxSCCIterations = 10000
  OrbitalResolvedSCC = Yes
  Mixer = Broyden {
    MixingParameter = 0.2
   }
  MaxAngularMomentum = {
    C = "p"
  }
  SpinPolarisation = {}
  Eigensolver = RelativelyRobust{}
  Filling = Fermi {
    Temperature [Kelvin] = 1000.0
  }
  SlaterKosterFiles = {
    C-C = "C-C.skf"
  }
  KPointsAndWeights = {
  0.0 0.0 0.0 1.0
  }
  OldSKInterpolation = No
  OldRepulsiveSum = No                        
  ReadInitialCharges = No
  Dispersion = LennardJones{
   Parameters = UFFParameters{}
}                    
Options = {
  WriteDetailedOut = Yes
}
ParserOptions = {
  ParserVersion = 4
}


Any comment or suggestion is appreciated.
Regards

Chao


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