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

[Anurak Udomvej]

Dear Ben,
Thank you so much for your suggestion.
A problem has been solved.
Best Regards, 

Anurak *************************************************************************
Anurak Udomvech, PhD.Research Laboratory for Intelligence Materials Design,  Discovery and Developments (RLIMD^3)Department of Physics, Faculty of Science, 
Thaksin University, Songkhla+Pattalung Campus, Thailand.
************************************************************************ 


     On Thursday, 13 August 2015, 16:17, Ben Hourahine <benjamin.hourahine at strath.ac.uk> wrote:
   
 

  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) Department of Physics, Faculty of Science, 
 Thaksin University, Songkhla+Pattalung Campus, Thailand.
************************************************************************   
  
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      Dr. B. Hourahine, SUPA, Department of Physics,
    University of Strathclyde, John Anderson Building,
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    +44 141 548 2325, benjamin.hourahine at strath.ac.uk

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