implementation solid-state NEB method in CP2K

S Ling lingsa... at gmail.com
Tue Apr 21 00:55:15 CEST 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

http://scitation.aip.org/content/aip/journal/jcp/136/7/10.1063/1.3684549

Many thanks!

SL   


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