[DFTB-Plus-User] (no subject)

[Anjali Singh]

Dear all,
            I want help, I am getting following error when trying to relax
cluster. Error is given below:

  ERROR!
-> Failure in diagonalisation routine dsygvd, non-positive definite
overlap! Minor     89 responsible.
-- INS
 I am giving input file also. It is showing problem in convergence of
forces also. Force component is not going below 1e-2 hartree/bohr .

Geometry = GenFormat {
    <<< "input.gen"
    }
Driver = ConjugateGradient {
    MovedAtoms = 1:-1
    MaxSteps = 500
    ConvergentForcesOnly = No
    #LatticeOpt= Yes
    OutputPrefix = "geom.out"
    AppendGeometries = Yes
    }
Hamiltonian = DFTB {
    SCC = Yes
    SCCTolerance = 1e-004
    MaxSCCIterations = 1000
    ReadInitialCharges = Yes
    Mixer = Broyden{
        MixingParameter = 0.1
    }
    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
    WriteResultsTag = Yes
    AtomResolvedEnergies = Yes
    }
ParserOptions {
   ParserVersion = 4
}

Can somebody help me ?

-- 
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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