[DFTB-Plus-User] How resolve geometry did not converge
Bálint Aradi
aradi at uni-bremen.de
Wed Apr 15 10:26:55 CEST 2015
Hi,
using the following input I managed to converge the geometry in less
than 800 steps.
Driver = ConjugateGradient {
MaxSteps = 10000
}
Hamiltonian = DFTB {
SCC = Yes
MaxAngularMomentum = {
C = "p"
H = "s"
O = "p"
}
Filling = Fermi {
Temperature [Kelvin] = 300
}
SlaterKosterFiles = Type2FileNames {
Prefix = "/usr/local/share/slako/mio-1-1/"
Separator = "-"
Suffix = ".skf"
}
KPointsAndWeights {
0.0 0.0 0.0 1.0
}
}
Best regards,
Bálint
--
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.bccms.uni-bremen.de/cms/people/b_aradi/
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