[DFTB-Plus-User] Failure to open external file of charge data

Mat Toliday djlets2004 at yahoo.co.uk
Mon Feb 24 16:35:39 CET 2020


 Hello,For the setting
ReadInitialCharges = Yesyou must have the file 'charges.bin' in the same location as the dftb_in.hsd file.

    On Monday, 24 February 2020, 16:27:09 CET, toufik esssakhri via DFTB-Plus-User <dftb-plus-user at mailman.zfn.uni-bremen.de> wrote:  
 
  #yiv7632341893 P {margin-top:0;margin-bottom:0;}Dear all, 

I am trying to do TDDFT calculations. I followed the manual to prepare the input file,when I execute the program, I get the following error:
Failure to open external file of charge data.
I attached the input file 

Geometry = GenFormat {
  <<< geo.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 = {} 
#  TDDFTB 
ExcitedState = Casida {
  NrOfExcitations = 10
  StateOfInterest = 2
  Symmetry = Singlet
  WriteTransitions = Yes
  WriteSPTransitions = Yes
  EnergyWindow = 0.00
  OscillatorWindow = 0.00
#  WriteMulliken = Yes       # available for StateOfInterest non zero
#  WriteCoefficients = Yes   # available for StateOfInterest non zero
#  WriteEigenvectors = Yes   # available for StateOfInterest non zero
  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
}
Any suggestions?
Best Regards

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