[DFTB-Plus-User] the code does not work when nxvv > nxov

[陈顺伟]

Dear　all,


　　When I use TD-DFTB method　doｉｎｇ Excited－state structure optimization. This error happens:sorry, the code does not work when nxvv > nxov.　Could someone please tell me the reason? Thanks　very　much.　Following is my control　file:


Geometry=GenFormat{
  <<<"in.gen"
}


Driver = SteepestDescent {
  MovedAtoms = 1:-1
  MaxForceComponent = 1.0e-6     
  MaxSteps = 2000
  OutputPrefix = "geom_out"
  # LatticeOpt = No
  # FixAngles = Yes
  # FixLengths = {Yes Yes No}
  # Pressure [Pa] =  1E+6
  }


Hamiltonian = DFTB {
  SCC = Yes
  SCCTolerance = 1.0e-7
  MaxSCCIterations = 1000
  ReadinitialCharges = No
  Filling = Fermi {
  Temperature [Kelvin] = 0.0
  }
  Dispersion = LennardJones {
  Parameters = UFFParameters {}
  }
  MaxAngularMomentum = {
  Si = "d"
  H = "s"
  }
  SlaterKosterFiles = Type2FileNames {
   Prefix = "/home/temp/pbc-0-3/"
   Separator = "-"
   Suffix =".skf"
   #   LowerCaseTypeName = Yes
  }
  LinearResponse = {
  NrOfExcitations = 100  # Gives the number of the solving states
  StateOfInterest = 1 
  Symmetry = singlet  #singlet excited state and triplet states both are calculated
  HubbardDerivatives = {
  Si = 0.2332555 0.2619625
  H  = 0.3471 0.4919
    }
  }
}


Options = {
 #CalculateForces = yes
} 


ParserOptions = {
  ParserVersion = 4
}

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