[CP2K-user] Running CP2K calc with ASE

Aniruddha Dive anirud... at gmail.com
Wed Aug 5 16:18:11 UTC 2020

Thanks Maxime and Hasan. I am going to try out the options you suggested.

Aniruddha M Dive

On Monday, July 27, 2020 at 5:37:23 PM UTC-7, Aniruddha Dive wrote:
> Hi, 
> 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.
> Thanks,
> Aniruddha M Dive
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