[DFTB-Plus-User] (no subject)

[Anjali Singh]

Dear Bikash
        I can see geometry, but nothing is like that.

On Thu, Oct 18, 2012 at 6:15 PM, bikash sankar kanungo <
biku.kanungo at gmail.com> wrote:

> 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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> DFTB-Plus-User at dftb-plus.info
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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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