[DFTB-Plus-User] New SK file poblem I found.

Ben Hourahine benjamin.hourahine at strath.ac.uk
Thu Aug 13 11:17:36 CEST 2015


Dear Anurak,

the SK files are not where you asked the code to look for them. You have
set an absolute path, instead of one relative to your home directory
(probably)

cd ~/electron_local/cal-packages/DFTB/TB-paras_2015/3ob-3-1/
pwd

would give the absolute path for where you have the files.

Regards

Ben

On 13/08/15 09:37, Anurak Udomvej wrote:
> Dear DFTB Admin.
>
> I've tried to test the new sk file (3ob-3-1) for Na and Cl.
>
> But I found the error message:
>
> SK file
> '/electron_local/cal-packages/DFTB/TB-paras_2015/3ob-3-1/Na-Na.skf'
> does not exist.'
>
> My dftb input (as shows below) I have checked many times.
>
> So that's made me no idea how to solve its.
>
> #################################
> Geometry = GenFormat {
> <<< "nacl.gen"
> }
>
> Driver = {
> }
> Hamiltonian = DFTB {
>   SCC = Yes
>   SCCTolerance = 1.0e-5
>   MaxSCCIterations = 1000
>   Mixer = Broyden {
>     MixingParameter = 0.2
>   }
>   SlaterKosterFiles = {
>     Na-Na =
> /electron_local/cal-packages/DFTB/TB-paras_2015/3ob-3-1/Na-Na.skf
>     Na-Cl =
> /electron_local/cal-packages/DFTB/TB-paras_2015/3ob-3-1/Na-Cl.skf
>     Cl-Na =
> /electron_local/cal-packages/DFTB/TB-paras_2015/3ob-3-1/Cl-Na.skf
>     Cl-Cl =
> /electron_local/cal-packages/DFTB/TB-paras_2015/3ob-3-1/Cl-Cl.skf
> }
>   MaxAngularMomentum = {
>     Na = "s"
>     Cl = "p"
> }
>   Charge = 0.0
>   SpinPolarisation = {}
>   Filling = Fermi {
>     Temperature [Kelvin] = 10000.0
>   }
> }
>
> Options = {
>   WriteDetailedXML = Yes
>   WriteEigenvectors = Yes
> }
> ParserOptions = {
>   ParserVersion = 3
> } 
>  
> *************************************************************************
> Anurak Udomvech, PhD.
> Research Laboratory for Intelligence Materials Design,  Discovery and
> Developments (RLIMD^3) <http://cmslab.sci.tsu.ac.th/>
> Department of Physics, Faculty of Science,
> Thaksin University, Songkhla+Pattalung Campus, Thailand.
> ************************************************************************
>
>
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> DFTB-Plus-User at mailman.zfn.uni-bremen.de
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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

2013/4 THE Awards Entrepreneurial University of the Year
      2012/13 THE Awards UK University of the Year

   The University of Strathclyde is a charitable body,
        registered in Scotland, number SC015263

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