[CP2K-user] Is it good practice to use OT when studying reactions (e.g. when using METADYNAMICS or NEB)

[Lucas Wu]

Hi Christopher,

Sorry for digging out this thread.
Did you find the answer to your question? I also have a very large system, 
and it takes forever to get result without using OT.

Best Regards,
Lucas

On Sunday, September 20, 2015 at 11:50:47 PM UTC-4 Christopher O'Brien 
wrote:

> Does it make physical sense to use OT in conjunction with a technique 
> meant to study reactions such as METADYNAMICS or NEB?
>
> The reason I ask is that I am not entirely clear if it is possible to 
> change MULTIPLICITY (a.k.a. orbital occupation) with OT as the 
> diagonalization method. During a reaction, it seems that changing the spin 
> state is a reasonable thing to expect. I am not looking at single 
> molecules, but the interaction of a clay-like surface with an organic 
> molecule. 
>
> Judging from previous questions to the mailing list, it seems that OT 
> cannot be used with smearing and, consequently, with added MOs.
>
> OT is very fast and for my 990 atom system, it is the only way I can 
> actually make progress in the calculations. Are there any long time CP2K 
> users who can suggest a few techniques to either tune mixing parameters, 
> which combinations of preconditioners and diagonalization algorithms work 
> best? Could a tutorial be written similar to what is provided with VASP 
> that has a nice flowchart of how to handle pathological convergence 
> problems? I understand some of the algorithms are the same, but the 
> implementation is key, and there is no substitute for experience in 
> handling convergence problems. 
>
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