implementation solid-state NEB method in CP2K

S Ling lingsa... at
Mon Apr 20 22:55:15 UTC 2015

Dear developers,

We are interested in solid state phase tranformations which involve both 
atomic and unit-cell degrees of freedom. There was a new NEB method, i.e. 
generalised solid-state NEB method (G-SSNEB), which was developed for that 
purpose several years ago. I would like to check whether you can implement 
this method into CP2K. I believe all relevant equations are included in the 
following paper:

A generalized solid-state nudged elastic band method

Many thanks!


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