[DFTB-Plus-User] Iron surface distorting during minimization SCC-calculation

[Dharmendra Kumar]

I am new to DFTB+. I am minimizing the lattice of iron subsequently iron
(001) surface using trans3d
<https://www.dftb.org/parameters/download/trans3d/> parameters but the
surface is distorting after few steps of run.
I have tried to vary k-points but it does not make any difference. Please
find below the input file.
Request you all to help me in that reference.
Thanks in advance!

Geometry = GenFormat {
<<< "input.gen"
}

Driver = ConjugateGradient {
 MovedAtoms = 1:-1
 MaxSteps = 5000
 MaxForceComponent = 1e-5
 AppendGeometries = Yes
}

Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1e-6
  MaxSCCIterations = 200
  SlaterKosterFiles = Type2Filenames {
   Prefix = "/dftb+/slako/trans3d-0-1/"
   Separator = "-"
   Suffix = ".skf"
   LowerCaseTypeName = No
  }
  MaxAngularMomentum {
   Fe = "d"
  }
  Filling = Fermi {
    Temperature [Kelvin] = 300.0
  }
  ReadInitialCharges = No
  KPointsAndWeights = SuperCellFolding {
  4 0 0
  0 4 0
  0 0 1
  0.5 0.5 0.0
  }
}

Options {
 WriteDetailedOut = Yes
}

ParserOptions {
 ParserVersion = 4
}

Regards,
Dharmendra Kumar
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