[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.
************************************************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20150813/891a1341/attachment.htm>
More information about the DFTB-Plus-User
mailing list