[DFTB-Plus-User] Hubbard derivatives

[samala nagaprasad reddy]

Hi DFTB+ users and developers,

I am trying simulations of protonated water clusters on graphene surface. I
am not expert in DFTB+, and have some doubt regarding the technical details
of the code. I am using 1.3 version.

I am taking the input as the below (full input file has been given as
attachment), and I have doubt whether I am using correct numbers in the
sections of  KPointsAndWeights, HubbardDerivs and Dispersion. I will be
happy if some one look at the input and suggest if something is wrong. Even
I don't know how to use KPointsAndWeights, I will be happy if I get some
hints.



Driver = VelocityVerlet {
  Steps = 10000
  MovedAtoms = 113:-1
  TimeStep [Femtosecond] = 0.50000000000000
  Thermostat = None {
  InitialTemperature [Kelvin]  = 298.0
  }
  OutputPrefix = "geo_end"
}

Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1e-6
  MaxSCCIterations = 1000
  Mixer = Anderson {
    MixingParameter = 0.05
    Generations = 8
  }
  MaxAngularMomentum = {
    O = "p"
    C = "p"
    H = "s"
  }
  Charge = 1.0
  SpinPolarisation = {}
  Eigensolver = Standard {}
  Filling = Fermi {
    Temperature [Kelvin] = 298.0000
  }

  Dispersion = DftD3 {
    Damping = ZeroDamping {
      sr6 = 1.2610
      alpha6 = 14.0
    }
    s6 = 1.0
    s8 = 1.7030
    Cutoff = 60
    CutoffCN = 34
    Threebody = Yes
  }

  ThirdOrderFull = Yes
  HubbardDerivs {
    O = -0.1575
    C = -0.1492
    H = -0.1857
  }
  DampXH = Yes
  DampXHExponent = 4.05

  SlaterKosterFiles = Type2FileNames {
    Separator = "-"
    Suffix = ".skf"
  }

  KPointsAndWeights = {
  0.0 0.0 0.0 1.0
  }
}

Options = {
  WriteAutotestTag = Yes
  RandomSeed = 12459
}

ParserOptions = {
  ParserVersion = 4
}


Thanks in advance
Naga
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180507/49918dd9/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: dftb_in.hsd
Type: application/octet-stream
Size: 32749 bytes
Desc: not available
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20180507/49918dd9/attachment-0001.obj>