[CP2K-user] [CP2K:17517] Crystal optimization with periodic boundary conditions

Victor Nazarychev nazarychev at gmail.com
Sat Aug 20 14:41:05 UTC 2022

Dear users and developers of CP2K,

I am a new user of CP2K. I want to use CP2K to simulate the DFT of a 
polymer crystal, which contains ~2500 atoms (C, N, O, H). This initial 
crystal conformation was suggested by the experimenters, and I need to 
optimize this structure to find the minimal energy state.

I'm considering using CP2K due to its ability to do periodic DFT 
calculations. My question is related to what DFT functional and basis sets 
can be used to optimize a periodic crystal structure if such a massive 
system is considered? Maybe some there exists some examples of an input 
file for the problem of optimizing crystal systems using periodic boundary 

For these calculations, I have a workstation with an AMD Ryzen 5950x and 64 
GB of memory. Also, is it possible to speed up the calculation with the GPU?

Best wishes,


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