[DFTB-Plus-User] LBFGS Minimizer

[toufik esssakhri]

Dear DFTB users,
I am using LBFGS Minimizer for geometry relaxation of a finite system, the calculation was not able to reach convergence and I got the following error

-> Error: x need to be different in each iteration. (LBFGS Minimizer).
But the  charges.bin, detailed.out, eigenvec.bin … files are written!
I tried also ConjugateGradient but the geometry didnt converge.

DFTB+ 20.1 version and Ob2-1-1 skf files

Any idea about what is going wrong?

Geometry = xyzFormat {
  <<< c24h36.xyz
}
Driver = LBFGS {
  Memory = 15
  LatticeOpt = Yes
  MovedAtoms = 1:-1
  MaxForceComponent = 1.0e-4
  MaxSteps = 1000
  OutputPrefix = "geom.out"
  ConvergentForcesOnly = Yes
  Constraints = {}
}

Hamiltonian = DFTB {
  Scc = Yes
  SccTolerance = 1e-3
  MaxSCCIterations = 1000
  Dispersion = LennardJones {
    Parameters = UFFParameters {}
  }
  Mixer = Broyden {
    MixingParameter = 0.3
    InverseJacobiWeight = 1e-2
    MinimalWeight = 1
    MaximalWeight = 10000
    WeightFactor = 1e-2
  }
  SlaterKosterFiles = Type2FileNames {
  Prefix = "/home/dftb20.1/ob2-1-1/base/"
  Separator = "-"
  Suffix = ".skf"
  }
  MaxAngularMomentum {
    C = "p"
    H = "s"
  }
  Filling = Fermi {
    Temperature [Kelvin] = 100
  }
}

Am I missing something?

Thank you in advance.

Best regards,
Taoufik

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