[CP2K-user] [CP2K:16461] virial from Cp2K

rafal gorniak rafal.gorniak6 at gmail.com
Fri Jan 14 14:06:41 UTC 2022

Dear All,

I'm trying to calculate virial for some crystal structure using cp2k. In 
cp2k I can calculate stress tensor is that feature is exactly virial or 
contain kinetic energy part (de facto it's a pressure)?

I know from cp2k I can have a forces and atom positions thus I also should 
be able to calculate virial. am I right? 

With kind regards

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