[DFTB-Plus-User] Failed geometry optimisation for 5 Au atom cluster

Bálint Aradi balint.aradi at bccms.uni-bremen.de
Tue May 10 09:30:08 CEST 2011

Dear ...,

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
> step.

 Maybe you could try to add electronic temperature to ease convergence.

  Best regards,

  Bálint Aradi

Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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