[CP2K-user] The cutoff unit in CP2K

msha...@gmail.com mshakiba.... at gmail.com
Sat Jan 16 07:46:10 UTC 2021

Hello everyone,

I wanted to ask a question about the cutoff value unit. The unit in the 
manual is in Ry and the default value is 280 Ry and for some systems, we 
may need to increase this value. I wanted to know why would we need such 
huge values? In Quantum ESPRESSO 60-80 Ry is fine for some calculations and 
adopting higher values is computationally expensive. Can you please explain 
a bit more about the unit of the cutoff in CP2K? and why in CP2K a larger 
value is required than QE?

Thank you very much in advance.
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