[CP2K-user] [CP2K:17182] Re: Convergence cutoff for Wannier localisation

[Sam Broderick]

Take a look at Martin Brehm's <https://brehm-research.de/spectroscopy.php>workshop 
tutorial and slides:


   - https://brehm-research.de/files/spec_tutorial_2018.pdf
   - 
   https://brehm-research.de/files/Vibrational_Spectroscopy_with_TRAVIS.pdf
   
He observes that Wannier centers can be, well, crazy, and proposes using 
Voronoi tessellation. Why do you want the Wannier localization? Maybe 
TRAVIS will fulfill your needs.

Kind Regards

Sam 
On Wednesday, June 15, 2022 at 5:13:14 PM UTC+2 rajors... at gmail.com wrote:

> Hello all,
>
> I am trying to do Wannier localisation in CP2K. I start with a box 
> containing around 80 water molecules at ambient conditions. I  use the 
> CRAZY localisation method and set the localisation cutoff to 10^-8 as 
> suggested in the CP2K exercise. This gives good convergence of the 
> localisation process within around 100 steps. 
>
> However, now when I add a Na+ and Cl- ion in my box, I find that the 
> localisation does not converge even after around 10000 steps for some 
> simulation steps for the above cutoff. Even if it does converge it takes a 
> significantly long time (for both JACOBI and CRAZY methods). I was thinking 
> of loosening the convergence criteria but is this a good idea ? Also, is 
> there a rule of thumb to determine the best localisation cutoff for 
> different systems. I run simulations at ambient-supercritical temperatures 
> with pure water and water with different charged ions.
>
> I thank you in advance for your comments and suggestions. 
>
> -- 
> With Regards,
> Rajorshi Chattopadhyay,
> PhD Researcher in Mineralogy/Crystallography,
> Institut für Geologie und Mineralogie,
> Universität zu Köln, Germany
>
>

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