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

[Anjali Singh]

Dear Rodrigo
                 Thank you for your prompt reply. I tried this also but of
no use.In this case Diff electronic is varying between Ae+2 to Be-2.
Fluctuation in Diff electronic is very high.  For example I am showing a
portion of output file.

 699   -0.23134339E+03    0.10712878E+00    0.35105684E+01
  700   -0.22792289E+03    0.34205016E+01    0.35091115E+01
  701   -0.22927101E+03   -0.13481221E+01    0.35085500E+01
  702   -0.22747375E+03    0.17972663E+01    0.35065069E+01
  703   -0.22725329E+03    0.22045509E+00    0.35067307E+01
  704   -0.22726846E+03   -0.15170283E-01    0.35063614E+01
  705   -0.22726254E+03    0.59195605E-02    0.35060899E+01
  706   -0.22628763E+03    0.97490783E+00    0.35056358E+01
  707   -0.22628175E+03    0.58800736E-02    0.35058587E+01
  708   -0.22583006E+03    0.45169191E+00    0.35022957E+01
  709   -0.22580736E+03    0.22701257E-01    0.35033071E+01

On Wed, Oct 17, 2012 at 11:07 AM, R.Perez Garcia <
r.perez.garcia at student.rug.nl> wrote:

> 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
>
>
>
>
> -
>
>
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>


-- 
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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