[CP2K-user] [CP2K:17173] Convergence cutoff for Wannier localisation

Rajorshi Chattopadhyay rajorshichat at gmail.com
Wed Jun 15 15:12:58 UTC 2022

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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