[CP2K-user] [CP2K:13031] Difficulties with Cell optimization

[Thomas Kühne]

Dear Lucas, 

contrary to SD, CG and BFGS, the LBFGS optimizer is terminating according to 
the WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR criteria instead 
of the RMS and MAX values. The latter are only reported, but do not impact the 
optimization. Hence, this does not imply that there must be s.th. wrong with your 
simulation … 

Cheers, 
Thomas

P.S. If you want to to play it safe simply restart the final geometry of your LBFGS 
optimization using a different method. 

> Am 26.03.2020 um 19:15 schrieb Lucas Bandeira <bandeir... at gmail.com>:
> 
> Dear CP2K Community,
> 
> I'm performing cell optimization for a gold slab varying the basis sets used. The system is composed by 72 Au atoms. the basis I'm using are DZVP, TZVP and TZV2P all of them are MOLOPT. In the output, the message I get after some optimization iterations is "run CONVERGED", but I suppose the default message is "GEOMETRY OPTIMIZATION COMPLETED". What is the difference between them? Something went awry with my simulation? Moreover, not all the four convergence criteria were satisfied at the last convergence cycle. 
> 
> More exactly the message printed is:
> 
>   ***********************************************
>  * Specific L-BFGS convergence criteria
>  * WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR
>  * satisfied .... run CONVERGED!
>  ***********************************************
> 
> I hope you can help me.
> 
> Sincerely yours,
> 
> Lucas Bandeira
> 
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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
tdku... at mail.upb.de
+49/(0)5251/60-5726

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