[DFTB-Plus-User] Failed geometry optimisation for 5 Au atom cluster
balint.aradi at bccms.uni-bremen.de
Tue May 10 09:30:08 CEST 2011
On 05/10/2011 05:11 AM, Tiem Leong Yoon wrote:
> We have constructed a Slater-Koster file for gold(Au) nanocluster and run on
> dftb+. The Slater- Koster information is the courtesy of Prof. Koskinen,
> author of the paper "Density-functional based tigh-binding study of small
> gold cluster, P. Koskinen et al 2006, New J. Phys. 8, 9.
> We found that geometry optimization converged for 5 atoms of gold but when
> run with 6 atoms, the geometry would not converge even after 10000 geometry
Maybe you could try to add electronic temperature to ease convergence.
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
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