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.