dftb_in.hsd

Geometry = GenFormat {
 <<< "geom.gen"
}
Driver = VelocityVerlet {
  MovedAtoms = 1:-1
  Timestep [fs] = 1
  OutputPrefix = "md_opt"
  Steps = 20000
  Thermostat = NoseHoover {
    Temperature [kelvin] = 300
    CouplingStrength [cm^-1] = 1000
    ChainLength = 3
    Order = 3
    IntegratorSteps = 1
    AdaptFillingTemp = No
  }
  MDRestartFrequency = 10
  KeepStationary = Yes
#  ConvergentForcesOnly = Yes, not valid in 22.2
  Masses = {}
}
Hamiltonian = DFTB {
  #Solver = DivideAndConquer {}
  Solver = DivideAndConquer {}
  Charge = -1
  SpinPolarisation = {}
  SCC = Yes
  SCCTolerance = 1.0e-6
  MaxSCCIterations = 1000
  Mixer = Broyden {
    MixingParameter = 0.05
    InverseJacobiWeight = 1.000000000000000E-002
    MinimalWeight = 1.00000000000000
    MaximalWeight = 100000.000000000
    WeightFactor = 1.000000000000000E-002
  }
  KPointsAndWeights = SupercellFolding {
1 0 0
0 1 0
0 0 1
0.0 0.0 0.0
  }
  SlaterKosterFiles = Type2FileNames {
    Prefix = "../slakos/download/3ob/3ob-3-1/"
    Separator = "-"
    Suffix = ".skf"
    LowerCaseTypeName = No
  }
  MaxAngularMomentum = {
       H = "s"
       O = "p"
       C = "p"
       N = "p"
       Cl = "d"
  }
  ThirdOrderFull = Yes
  HubbardDerivs = {
       H = -0.1857
       O = -0.1575
       Cl = -0.0697
       C = -0.1492
       N = -0.1535
  }
  Filling = Fermi {
    Temperature [Kelvin] = 300.0
    IndependentKFilling = No
  }
#following manual page 61
  Dispersion = SimpleDftD3 {
     a1 = 0.5719
     a2 = 3.6017
     s6 = 1.0
     s8 = 0.5883
  }
  Differentiation = FiniteDiff {
    Delta = 1.000000000000000E-002
  }
  #HCorrection = H5 {
  #}
  HCorrection = Damping {
    Exponent = 4.05000000000000
  }
  PolynomialRepulsive = {}
  ShellResolvedSCC = No
  OldSKInterpolation = No
  RangeSeparated = None {}
  ReadInitialCharges = No
  InitialCharges = {}
  EwaldParameter = 0.00000000000000
  EwaldTolerance = 1.000000000000000E-009
  ElectricField = {}
  OnSiteCorrection = {}
  ThirdOrder = No
  ForceEvaluation = "Traditional"
}
Options = {
  ShowFoldedCoords = Yes
  RandomSeed = 13674
  WriteDetailedOut = Yes
  WriteAutotestTag = No
  WriteDetailedXML = No
  WriteResultsTag = No
  WriteHS = No
  WriteRealHS = No
  MinimiseMemoryUsage = No
  TimingVerbosity = 1
  WriteChargesAsText = No
}
ParserOptions = {
  ParserVersion = 7
  WriteHSDInput = Yes
#  WriteXMLInput = No, not valid in 22.2
  StopAfterParsing = No
  IgnoreUnprocessedNodes = Yes
}
Analysis = {
  ProjectStates = {}
  WriteEigenvectors = No
  WriteBandOut = Yes
  MullikenAnalysis = Yes
  AtomResolvedEnergies = No
  CalculateForces = No
}
ExcitedState = {}
Parallel = {
  Groups = 1
  UseOmpThreads = Yes
  Blacs = BlockSize {
32
  }
}