CI-NEB calculations

Conrad cjohns... at
Wed Sep 9 13:15:00 UTC 2015

Hi Nasir,

I'm not familiar with NEB, but I think one of the first responses you'll 
get from someone more knowledgeable will be to request a larger section of 
your output file. 

Additionally, what is the system you are studying? How many atoms are there?
You ran on ARCHER, but how many cores did you use? 24 hours may not 
necessarily be unreasonable. One would need more information to make that 

Best wishes,

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list