[CP2K-user] [CP2K:20638] cannot use multiple Potential files

Cheng pengc10 at gmail.com
Sat Aug 31 12:33:38 UTC 2024


Dear all,

I am currently working with CP2K v2024.2 and would like to use different 
potential files for different elements. In the &DFT& section of my input 
file, I tried adding two potential file names as follows: 
   POTENTIAL_FILE_NAME  GTH_POTENTIALS 
   POTENTIAL_FILE_NAME  LnPP1_POTENTIALS

However, I encountered the following error: "Keyword POTENTIAL_FILE_NAME in 
section DFT should not repeat."  

I would greatly appreciate any advice or suggestions on how to resolve this 
issue.

Thank you in advance for your help.
Best regards,
Cheng

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