[DFTB-Plus-User] no error message, but stopped.
Seung Mi Lee
seungmi.lee at kriss.re.kr
Tue Dec 30 08:07:43 CET 2008
Dear DFTB users,
I wonder what to do when I cannot see any error message but job stopped.
I am trying to optimize Ni(111) surface with 500 atoms, but keep failing
without any error message.
(using snapshot version, downloaded excutable file)
What shall I do?
Also, I wonder if following setting is okay for Ni.
----------------------
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0e-5
MaxSCCIterations = 1000
Mixer = Broyden {
MixingParameter = 0.2
}
SlaterKosterFiles = {
Ni-Ni = "Ni-Ni.skf"
}
MaxAngularMomentum = {
Ni = "d"
}
KPointsAndWeights = SupercellFolding {
1 0 0
0 1 0
0 0 1
0.5 0.5 0.5
}
Charge = 0.0
SpinPolarisation = {}
Filling = MethfesselPaxton {
Temperature [Kelvin] = 1000.0
Order = 2
}
}
-------------------------
Thank you in advance!
With best wishes,
Seungmi
---------------------------------------------------------
Seung Mi Lee, Ph. D
Senior Researcher
Korea Research Institute of Standards and Science (KRISS)
1 Doryong-dong, Yuseong-gu, Daejeon 305-340, Korea
Tel: +82-42-868-5780 Fax: +82-42-868-5047
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