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

Anurak Udomvej nu_fermi1 at yahoo.com
Thu Aug 13 10:37:39 CEST 2015


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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