[DFTB-Plus-User] Cannot reproduce published geometries

Hannah Fox hfox1 at nd.edu
Fri Jan 30 18:48:46 CET 2009


Hello,

I am trying to reproduce some geometries using trans3d parameters in the JTCT
(3, 1357)
2007 paper (that is quoted in the skf files).
For TiH, for example, I take the optimised geometry from the paper, run a static
calculation (SCC, spin polarised), and find that the H-Ti distance is 1.68A,
instead of the reported 1.74A.
Below is my dftb_in.hsd.
Can anybody see if I'm doing anything wrong?

Thanks,
Hannah Fox



Geometry = GenFormat {
 <<<"in.gen"
}

Driver = ConjugateGradient {
  MovedAtoms = Range{1 -1}
  MaxSteps = 1000
  MaxForceComponent = 1.000000000000000E-006
  OutputPrefix = geom
  AppendGeometries = Yes
}

Hamiltonian = DFTB {
  SpinPolarisation = Colinear {
    UnpairedElectrons = 1
  }
  SpinConstants = {
    Ti = {
    -0.014 -0.012 -0.004 -0.012 -0.014 -0.001 -0.004 -0.001 -0.014
    }
    H = {
    -0.072
    }
  }
  SCC = Yes
  SCCTolerance = 1.0e-5
  MaxSCCIterations = 100
  Mixer = Broyden {
  }
  SlaterKosterFiles = {
    H-H = "/net/maul/Volumes/Corcelli/hfox1/dftb/H-H.skf"
    H-Ti = "/net/maul/Volumes/Corcelli/hfox1/dftb/H-Ti.skf"
    Ti-H = "/net/maul/Volumes/Corcelli/hfox1/dftb/Ti-H.skf"
    Ti-Ti = "/net/maul/Volumes/Corcelli/hfox1/dftb/Ti-Ti.skf"
  }
  MaxAngularMomentum = {
    H = "s"
    Ti = "d"
  }
  Charge = 0.0
}

Options = {
  WriteDetailedXML = Yes
}

ParserOptions = {
  ParserVersion = 3
}








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