[CP2K-user] Running CP2K calc with ASE

Aniruddha Dive anirud... at gmail.com
Tue Jul 28 00:37:23 UTC 2020


I am trying to utilize ASE's "Global optimization - Basin Hopping methods" 
with CP2K. I am not sure how exactly to incorporate CP2K calculators in the 
ASE python script. Please find attached the python script I am utilizing 
currently. I am trying to read coordinates from a xyz file and then run a 
CP2K geometry optimization. The final optimized structure would then be 
input to the Basin Hopping algorithm.

However, I am stuck on the first step where I am not able to read the xyz 
file and perform a geometry optimization. My CP2K shell executable is 
working correctly.

Aniruddha M Dive
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