[DFTB-Plus-User] How resolve geometry did not converge

[Bálint Aradi]

Hi,

using the following input I managed to converge the geometry in less
than 800 steps.

Driver = ConjugateGradient {
  MaxSteps = 10000
}

Hamiltonian = DFTB {
  SCC = Yes
  MaxAngularMomentum = {
    C = "p"
    H = "s"
    O = "p"
  }
  Filling = Fermi {
    Temperature [Kelvin] = 300
  }
  SlaterKosterFiles = Type2FileNames {
    Prefix = "/usr/local/share/slako/mio-1-1/"
    Separator = "-"
    Suffix = ".skf"
  }
  KPointsAndWeights {
    0.0  0.0  0.0    1.0
  }
}

  Best regards,

  Bálint

-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/


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