[DFTB-Plus-User] (no subject)

[bikash sankar kanungo]

Hi,

Can you visualize the final geometry ? I suppose there must be some atoms
sitting on top of each other. If thats the case then the initial geometry
or boundary conditions seems to be faulty.

Thank you,
Bikash

On Thu, Oct 18, 2012 at 5:27 PM, Anjali Singh <anjalisinghromi at gmail.com>wrote:

> 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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>
>


-- 
BIKASH SANKAR KANUNGO
Final Year Undergraduate student,
Mechanical Engineering Department,
INDIAN INSTITUTE OF TECHNOLOGY
KHARAGPUR.
+919749935409
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