[DFTB-Plus-User] TDDFT + supercell

[toufik esssakhri]

Hi All,

I've been testing the TDDFTB calculation in DFTB+, and I can get some results for a simple system containing 4 atoms But when I run the calculations for a supercell 3x3 (36 atoms) I didn’t get any results and even no error, the EXC.DAT,  TDP.DAT,  TRA.DAT, ... are empty. This is wht I get in the  EXC.DAT file:

     w [eV]       Osc.Str.         Transition         Weight      KS [eV]    Sym.

 ================================================================================

~
~
~

Attached my input file (I just change the name of the corresponding .gen file).

Geometry = GenFormat {
  <<< file.gen
}

Hamiltonian = DFTB {
  Scc = Yes
  SccTolerance = 1e-3
  MaxSCCIterations = 10000
  ReadInitialCharges = Yes
  Mixer = Broyden {
    MixingParameter = 0.1
    CachedIterations = -1
    InverseJacobiWeight = 1e-3
    MinimalWeight = 1
    MaximalWeight = 10000
    WeightFactor = 1e-2
  }
  SlaterKosterFiles = Type2FileNames {
    Prefix = "/home/bin/dftb+/pbc-0-3/"
    Separator = "-"
    Suffix = ".skf"
    LowerCaseTypeName = No
  }
  MaxAngularMomentum = {
    C = "p"
    H= "s"
  }
  Filling = Fermi {
    Temperature [Kelvin] = 300
    IndependentKFilling = No
  }
  KPointsAndWeights {
    0.0  0.0  0.0   1.0
  }
  SpinPolarisation = {}
  ElectricField = {}
}

Driver = {}
ExcitedState = Casida {
  NrOfExcitations = 50
  StateOfInterest = 2
  Symmetry = Singlet
  WriteTransitions = Yes
  WriteSPTransitions = Yes
  EnergyWindow = 0.00
  OscillatorWindow = 0.00
#  WriteMulliken = Yes
#  WriteCoefficients = Yes
#  WriteEigenvectors = Yes
#  WriteXplusY = Yes
  WriteTransitionDipole = Yes
  WriteStatusArnoldi = Yes
  TestArnoldi = Yes
}

Analysis = {
  WriteEigenvectors = Yes
  MullikenAnalysis = Yes
  ProjectStates = {}
  WriteBandOut = Yes
}

Options = {
  WriteAutotestTag = Yes
  WriteDetailedOut = Yes
  RestartFrequency = 20
  RandomSeed = 0
}

ParserOptions = {
  ParserVersion = 5
  WriteHSDInput = Yes
}

Could anybody please tell me if my input is OK? Am I missing something? What systems can I use to test the DFTB calculations?  Perhaps I can run some tests with the same input geometries in order to help figure things out.

Regards,
Taoufik

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