[DFTB-Plus-User] Problem in running the modes program

[Nwakamma Ahubelem]

Hello sirs,

I am trying to calculate vibrational frequencies in DFTB+ using the "modes" program?. My modes_in.hsd file format is shown below.

Geometry = GenFormat {
 <<< "1.gen"
}
Driver = {}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0e-6
MaxSCCIterations = 200
Mixer = Broyden {
MixingParameter = 0.2
}
SlaterKosterFiles = {
  C-C = "/rcg/ajp/slako/halorg-0-1/C-C.skf"
  C-H = "/rcg/ajp/slako/halorg-0-1/C-H.skf"
  C-Cl = "/rcg/ajp/slako/halorg-0-1/C-Cl.skf"
  H-C = "/rcg/ajp/slako/halorg-0-1/H-C.skf"
  H-H = "/rcg/ajp/slako/halorg-0-1/H-H.skf"
  H-Cl = "/rcg/ajp/slako/halorg-0-1/H-Cl.skf"
  Cl-C = "/rcg/ajp/slako/halorg-0-1/Cl-C.skf"
  Cl-H = "/rcg/ajp/slako/halorg-0-1/Cl-H.skf"
  Cl-Cl = "/rcg/ajp/slako/halorg-0-1/Cl-Cl.skf"
  }
MaxAngularMomentum = {
Cl = "p"
C = "p"
H = "s"
}
Hessian = {}
Charge = 0.000000
SpinPolarisation = {}
  Filling = Fermi {
    Temperature [Kelvin] = 50.000000
  }
}

Options = {
  CalculateForces = Yes
}

ParserOptions = {
  ParserVersion = 3
}

When I ran the modes program, I saw this error

ERROR!
-> Missing child: SlaterKosterFiles


I checked dftb user question and answer and realised that I need to generate a hessian.out but I don't know the input format for how to generate a hessian.out. Please can you help me with a good modes_in.hsd input format as well as hessian input format and also how to submit hessian input in order to generate hessian.out?

Thanks



Nwakamma Ahubelem

Chemistry Building

Room C118

University of Newcastle

Callaghan, NSW 2308

Australia

Phone: +61249218737

Mobile: +61406167636

e.mail: Nwakamma.Ahubelem at uon.edu.au<mailto:Nwakamma.Ahubelem at uon.edu.au>
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