NEB calculations

Aniruddha Dive anirudd... at
Wed Jan 4 18:08:29 UTC 2017


I am new to NEB calculations using CP2K. I have run a MD simulations for a 
glass at 300K. I want to perform a NEB calculation to calculate the 
activation energy for movement of Na ions in the structure. I am having 
some confusion over the initial, final and replica images which are input 
to NEB calculations. Currently I am using directly the structures obtained 
from MD as an input to NEB calculations. Do I need to perform geometry 
optimization of these structures prior to using them in NEB calculations. 
Attached is my input file for NEB calculations. The calculations are taking 
long more than 20 hrs even though they are just for a single Na ion in the 
system. Kindly let me know what could be the possible reasons.

Aniruddha M Dive 
PhD Student
Washington State University
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