[CP2K-user] Difficulty in geometry convergence for a single H2O molecule with the SCCS module

Ivan Clayson i.g.c... at gmail.com
Mon Jan 14 15:13:35 CET 2019


Dear Anton, 

Thank you for the advice, I have now managed to successfully converge my 
system completely to a reasonable structure.

On Sunday, 13 January 2019 15:06:09 UTC, Anton Kudelin wrote:
>
> Dear Ivan,
>
> Please, try the LBFGS optimizer. It works splendid for my SCCS systems.
>
> Anton K.
>
>
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