[DFTB-Plus-User] Fwd: SCC convergence problem for cluster calculation

[Anjali Singh]

I am trying to relax cluster of atoms. My input file is given below

Geometry = GenFormat {
    <<< "input.gen"
}
Driver = ConjugateGradient {
    MovedAtoms = 1:-1
    MaxSteps = 500
    #LatticeOpt= Yes
    OutputPrefix = "geom.out"
    AppendGeometries = Yes
}
Hamiltonian = DFTB {
    SCC = Yes
    MaxSCCIterations = 5000
    # ReadInitialCharges = Yes
    Mixer = Broyden{
        MixingParameter = 0.001
    }
    SlaterKosterFiles = Type2FileNames {
        Prefix = "./S_Kfiles/"
        Separator = "-"
        Suffix = ".skf"
        LowerCaseTypeName = No
    }
    MaxAngularMomentum {
        B  = "p"
        N  = "p"
    }
    Filling = Fermi {
        Temperature [Kelvin] = 10
    }

Options {
#    CalculateForces = Yes
    WriteEigenVectors = Yes
    WriteDetailedXML = Yes
  WriteDetailedXML = Yes
    WriteResultsTag = Yes
    AtomResolvedEnergies = Yes
}
ParserOptions {
    ParserVersion = 4
}

I changed different parameters and every time  I am getting following error:

-- 
 Total Energy:                    -248.4588299166 H
 Total Mermin free energy:        -248.4588299166 H
ERROR!
-> SCC is NOT converged, maximal SCC iterations exceeded
It would be really great if somebody can help me. I will thankful for that.



-- 
With Thanks and Regards
Anjali Singh
Material Theory Group
Theoretical Science Unit
Jawaharlal Nehru Centre for Advanced Scientific Research
Jakkur,Bangalore 560 064
India
email id : anjalisinghromi at gmail.com
phone no:+91-89703-58107




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