[DFTB-Plus-User] Slater Koster Files

[Franco Bonafé]

Dear Antiopi,
The reason is a typo. You have written *Seperator *instead of
*Separator. *
Cheers,
Franco

El mié, 4 ago 2021 a las 14:59, Antiopi Politi (<antiopi.politi at strath.ac.uk>)
escribió:

> I just started using the code. I am confused about the proper use of
> Slater Koster files.
> I am trying to optimise a list of Au nanoclusters.
> I tried using the default for SK files:
>
> *Geometry = xyzFormat{*
> *     <<< "au5-brb.xyz <http://au5-brb.xyz>"*
> *}*
>
> *Driver =  LBFGS {*
> *  MovedAtoms = 1:-1*
> *  MaxForceComponent = 1.0E-4*
> *  MaxSteps = 100*
> *  OutputPrefix = "vesta"*
> *  AppendGeometries = No*
> *}*
>
> *Hamiltonian = DFTB {*
> *  Scc = Yes*
> *  MaxSccIterations = 500*
> *  SccTolerance = 1E-5*
> *  SlaterKosterFiles = Type2FileNames{*
> *    Prefix = "./"*
> *    Seperator = "-"*
> *    Suffix = ".skf"*
> *    LowerCaseTypeName = No*
> *  }*
>
> *  MaxAngularMomentum {*
> *    Au = "d"*
> * }*
>
> * ShellResolvedSpin = Yes*
> *   Filling = Fermi {*
> *        Temperature [K] = 50*
> *   }*
>
> *But the output doesn't read anything:*
>
> *Reading input file 'dftb_in.hsd'*
> *Parser version: 9*
>
>
> *--------------------------------------------------------------------------------*
> ****  Converting input from parser version  7 to parser version  9 ...*
> *WARNING!*
> *-> Set 'LineSearch = Yes'*
> *Path: dftbplusinput/Driver/LBFGS/LineSearch*
>
> *WARNING!*
> *-> Set 'oldLineSearch = Yes'*
> *Path: dftbplusinput/Driver/LBFGS/oldLineSearch*
>
> ****  Done.*
>
> *ERROR!*
> *-> SK file with generated name './AuAu.skf' does not exist.*
> *Path: dftbplusinput/Hamiltonian/DFTB/SlaterKosterFiles/Type2FileNames*
> *Line: 17-22 (File: dftb_in.hsd)*
>
> Should I create *skf files manually? If yes what do they look like?
> Many Thanks,
> A
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-- 
Dr. Franco P. Bonafé
*http://francobonafe.weebly.com <http://francobonafe.weebly.com>*
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