[DFTB-Plus-User] Iron surface distorting during minimization SCC-calculation even if using OrbitalResolvedSCC

[Dharmendra Kumar]

Dear DFTB users,
When I am running DFTB minimization it is diverging SCC error is reaching
to 10^29. Please find below the attached input file. Please help me in
resolving the issue.

Geometry = GenFormat {

<<< "input.gen"

}



Driver = ConjugateGradient {

 MovedAtoms = 1:-1

 MaxSteps = 5000

 MaxForceComponent = 1e-4

 AppendGeometries = Yes

}



Hamiltonian = DFTB {

  SCC = Yes

  SCCTolerance = 1e-6

  MaxSCCIterations = 5000

  SlaterKosterFiles = Type2Filenames {

   Prefix = "/home/trans3d-0-1/"

   Separator = "-"

   Suffix = ".skf"

   LowerCaseTypeName = No

   }

   MaxAngularMomentum {

    Fe = "d"

     C = "p"

     O = "p"

     H = "s"

   }

   OrbitalResolvedSCC = Yes

   SpinPolarisation = Colinear {

   UnpairedElectrons = 0.0

    RelaxTotalSpin = Yes

    InitialSpins = {

     AtomSpin = {

      Atoms = 1:100

      SpinPerAtom = 4.0

     }

    AtomSpin = {

      Atoms = 101:119

      SpinPerAtom = 0.0

     }



    }

    }



   SpinConstants = {

    Fe = {

    -0.016 -0.012 -0.003 -0.012 -0.029 -0.001 -0.003 -0.001 -0.015

      }

    C = {

   -0.031 -0.025 -0.025 -0.023

   }

   O = {

   -0.035 -0.030 -0.030 -0.028

   }

  H = {

   -0.072

   }

   }

  Filling = MethfesselPaxton {

    Temperature [Kelvin] = 300.0

    Order = 2

  }

  ReadInitialCharges = No

  KPointsAndWeights = SuperCellFolding {

  1 0 0

  0 1 0

  0 0 1

  0.0 0.0 0.0

  }

}



Options {

 WriteDetailedOut = Yes

}



ParserOptions {

 ParserVersion = 4

}
Regards,
Dharmendr Kumar


On Fri, Nov 17, 2017 at 6:40 PM, Dharmendra Kumar <dkumar.rav at gmail.com>
wrote:

> Dear Dr. Bálint,
> Thank you for your immediate response.
> I will incorporate the suggested change and let you know if error persists.
>
> Regards,
> Dharmendra
>
>
> Regards,
> Dharmendr Kumar
> TCS-Pune
>
> On Fri, Nov 17, 2017 at 6:29 PM, Bálint Aradi <aradi at uni-bremen.de> wrote:
>
>> Dear Dharmendra,
>>
>> > <https://www.dftb.org/parameters/download/trans3d/> parameters but the
>>
>> As the description of the parameter sets states, that set was created to
>> describe organic molecules with single 3d transition metals in it, so I
>> would not suggest to use it in general for slabs.
>>
>> On the other hand, the Fe-Fe interaction in the trans3d set happens to
>> be exactly the same as the one in the pbc-set (which was meant to be
>> used with periodic systems), so there is no reason, why it should not
>> work. However, make sure you set OrbitalResolvedScc = Yes in the
>> DFTB-block.
>>
>>   Best regards,
>>
>>   Bálint
>>
>> --
>> Dr. Bálint Aradi
>> Bremen Center for Computational Materials Science, University of Bremen
>> http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>>
>>
>>
>> _______________________________________________
>> DFTB-Plus-User mailing list
>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>>
>
>
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