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

[R.Perez Garcia]

Dear Anjali Singh,
Did you try to add a convergence criteria?
  SCC = Yes

  SCCTolerance = 1e-005
Best regards: Rodrigo

On 17-10-12, Anjali Singh  <anjalisinghromi at gmail.com> wrote:
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 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(tel:%2B91-89703-58107)
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> 
> -
> 
> 
> 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20121017/329e564d/attachment.htm>