dftb_in.hsd

Geometry = GenFormat { 
    <<< "geo_end.gen" 
} 
 
Hamiltonian = DFTB{ 
   Charge = 0 
   DampXH = Yes 
   DampXHExponent = 4.0 
   Dispersion = DftD3{ 
      Damping = BeckeJohnson{} 
   } 
   Eigensolver = RelativelyRobust{} 
   Filling = Fermi{ 
      Temperature = 0.000950044603573917 
   } 
   HubbardDerivs = { 
      C = -0.1492 
      H = -0.1857 
      O = -0.1575 
   } 
   KPointsAndWeights = {2 2 3 1.0} 
   MaxAngularMomentum = { 
      C = "p" 
      H = "s" 
      O = "p" 
   } 
   MaxSCCIterations = 1000 
   SCC = Yes 
   SCCTolerance = 0.0001 
   SlaterKosterFiles = Type2FileNames{ 
      LowerCaseTypeName = No 
      Prefix = "./dftb-param/" 
      Separator = "-" 
      Suffix = ".skf" 
   } 
   ThirdOrderFull = Yes 
   } 
Options { 
   WriteResultsTag = Yes 
   } 
ParserOptions { 
   IgnoreUnprocessedNodes = No 
   ParserVersion = 4 
} 
Analysis { 
   CalculateForces = Yes  
}