[DFTB-Plus-User] Missing child: SlaterKosterfiles while running modes.

[Ben Hourahine]

Hello Siddheshwar,

The modes_in.hsd file has some errors, Try:


Geometry= Genformat {ATOM COORDS...}

SlaterKosterFiles = Type2FileNames {
    Prefix = "./"
    Separator = "-"
    Suffix = ".skf"
    LowerCaseTypeName = No
}

Hessian {
    <<< "hessian.out"
}

DisplayModes{
    PlotModes= 1:-1
    Animate= Yes
    XMakeMol= Yes
}


The Hamiltonian and the angular momentum is only relevant to DFTB+ (and
was being ignored, so removing the SK block for modes).

Regards

Ben


On 01/05/18 14:34, siddheshwar chopra wrote:
> Dear All,
> Anybody faced the same issue? I am unable to run "modes" due to this
> error. The "dftb+" is however running very well and picking up the
> .skf file easily (in the same location). Is it a bug or what?
> Any help please.
>
> Regards,
>
> On Fri, Apr 27, 2018 at 9:00 AM, siddheshwar chopra
> <sidhusai at gmail.com <mailto:sidhusai at gmail.com>> wrote:
>
>     Dear Sir,
>     I am trying to run "modes" using modes_in.hsd. But I am getting
>     the following error:  The SK file is in the same location as that
>     of the modes_in.hsd file.
>
>     modes modes_in.hsd
>     ================================================================================
>          MODES  0.01
>     ================================================================================
>
>     Interpreting input file 'modes_in.hsd'
>     --------------------------------------------------------------------------------
>     ERROR!
>     -> Missing child: SlaterKosterFiles
>     Path: modes
>     #################################################
>
>     Input file:
>
>     Geometry= Genformat {ATOM COORDS...}
>     Hamiltonian = DFTB {       # DFTB Hamiltonian
>     SCC = Yes                  # Use self consistent charges
>     SlaterKosterFiles = Type2FileNames {
>     Prefix = "./"
>     Separator = "-"
>     Suffix = ".skf"
>     LowerCaseTypeName = No
>     }
>
>     Hessian {
>     <<< "hessian.out"
>     }
>     DisplayModes{
>     PlotModes= 1:-1
>     Animate= Yes
>     XMakeMol= Yes
>     }
>
>     MaxAngularMomentum {       # Maximal l-value of the various species
>     B = "p"
>     }
>     }
>     ParserOptions {
>     ParserVersion = 5
>     }
>
>
>     Regards,
>
>     On Fri, Apr 27, 2018 at 8:58 AM, siddheshwar chopra
>     <sidhusai at gmail.com <mailto:sidhusai at gmail.com>> wrote:
>
>         Dear Sir,
>         I am trying to run "modes" using modes_in.hsd. But I am
>         getting the following error:  The SK file is in the same
>         location as that of the modes_in.hsd file.
>
>         modes modes_in.hsd
>         ================================================================================
>              MODES  0.01
>         ================================================================================
>
>         Interpreting input file 'modes_in.hsd'
>         --------------------------------------------------------------------------------
>         ERROR!
>         -> Missing child: SlaterKosterFiles
>         Path: modes
>         #################################################
>
>         Input file:
>
>         Geometry= Genformat {ATOM COORDS...}
>         Hamiltonian = DFTB {       # DFTB Hamiltonian
>         SCC = Yes                  # Use self consistent charges
>         SlaterKosterFiles = Type2FileNames {
>         Prefix = "./"
>         Separator = "-"
>         Suffix = ".skf"
>         LowerCaseTypeName = No
>         }
>
>         Hessian {
>         <<< "hessian.out"
>         }
>         DisplayModes{
>         PlotModes= 1:-1
>         Animate= Yes
>         XMakeMol= Yes
>         }
>
>         MaxAngularMomentum {       # Maximal l-value of the various
>         species
>         B = "p"
>         }
>         }
>         ParserOptions {
>         ParserVersion = 5
>         }
>
>
>         Regards,
>
>         -- 
>         *Dr. Siddheshwar chopra,*
>         /M.Sc., Ph.D (Physics)
>         Assistant Professor (Physics),
>         /
>         /Amity University, Noida, India.//
>         /
>
>
>
>
>     -- 
>     *Dr. Siddheshwar chopra,*
>     /M.Sc., Ph.D (Physics)
>     Assistant Professor (Physics),
>     /
>     /Amity University, Noida, India.//
>     /
>
>
>
>
> -- 
> *Dr. Siddheshwar chopra,*
> /M.Sc., Ph.D (Physics)
> Assistant Professor (Physics),
> /
> /Amity University, Noida, India.//
> /
>
>
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-- 
      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
            107 Rottenrow, Glasgow G4 0NG, UK.
    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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      2012/13 THE Awards UK University of the Year

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        registered in Scotland, number SC015263

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