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

[Iresh Shamika]

Try 2 make shortcuts of  è desired parameter file in plaz Whr u need 2 run
it .thn type as ./ Whr u need 2 è path 4 è  parameter file.
Thanks
On Apr 30, 2015 8:32 AM, "Nwakamma Ahubelem" <Nwakamma.Ahubelem at uon.edu.au>
wrote:

>  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
>
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>
>
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