[DFTB-Plus-User] MD error in dftb+ ( SCC is NOT converged)

[刘雷]

Dear all,
I am a new user in MD by dftb+ and I have difficulties in MD simulations when I simulated SiC.
There is an error in output:
"ERROR!
-> SCC is NOT converged, maximal SCC iterations exceeded“


 Could anyone give me some suggestions? Thank you in advance.
The following is my dftb_in.hsd file,the " Geometry = GenFormat { } " part  is omitted here.

Driver = VelocityVerlet {
  MovedAtoms = 49:160 193:207
   Steps = 100000
  TimeStep [Femtosecond] = 1
  KeepStationary = Yes
  Thermostat =NoseHoover{
  Temperature [Kelvin] = 1600
  CouplingStrength[cm^-1]=830
  }
  OutputPrefix = "geom_out"

}


Hamiltonian = DFTB{
   SCC = Yes
   MaxSCCIterations = 1000
   SCCTolerance = 1.0e-5
   SlaterKosterFiles ={
    C-C = "C-C.skf"
    C-H = "C-H.skf"
    H-C = "H-C.skf"
    H-H = "H-H.skf"
    C-Si = "C-Si.skf"
    Si-C = "Si-C.skf"
    H-Si = "H-Si.skf"
    Si-H = "Si-H.skf"
    Si-Si = "Si-Si.skf"
    }
   MaxAngularMomentum ={
    C = "p"
    Si = "p"
    H = "s"
    }
    KPointsAndWeights = SupercellFolding {
    1   0   0
    0   1   0
    0   0   1
    0.0 0.0 0.0
    } 
}



Options = {}

ParserOptions = {
  ParserVersion = 4
}






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