[CP2K-user] [CP2K:15643] geometry optimization completed

[Thomas Kühne]

Dear Tahere, 

your geometry optimization is far from being converged. Instead of limiting the number 
of optimization steps to 30, better simply rely on the convergence criteria. 
SCF convergence, however, is much better when OT switches into the SD fallback mode 
is always bad news. Try to reduce the OT stepsize …

Best, 
Thomas

> Am 28.06.2021 um 17:39 schrieb Tahere Kheshti <tahere... at gmail.com>:
> 
> Hello everyone
> I am attaching the input and output files. As you see none of the criteria for optimized geometry has been reached. Do I need to increase the number of optimization steps? how many is enough? (my structure has 114 atoms)
> Are the number of inner and outer SCF steps appropriate?
> 
> Can you please tell me your suggestions?
> Thanks
>  
> 
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==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
thomas... at upb.de
+49/(0)5251/60-5726

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