[CP2K-user] [CP2K:19623] geometric optimization of theophylline crystals

[Lin Wang]

Hello everyone,

I just recently learned the CP2K software. I want to perform geometric 
optimization of organic crystals. I made a geometric optimization input 
file for theophylline crystals. 
The K-point I set was 1 3 2. 

Please see the attachment for input files and output files.
Please help me check if there are any errors. 

Thank you.

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