[CP2K-user] [CP2K:17810] What's the difference of stress calculation between [CP2K_INPUT / MOTION / PRINT / STRESS] and [ CP2K_INPUT / FORCE_EVAL / PRINT / STRESS_TENSOR]

liu dongfei liudf1620 at gmail.com
Wed Oct 5 11:30:53 UTC 2022

Dear all,
I am trying to investigate how the pressure of my system changes with the 
simulation time, using AIMD method and NVT ensemble. I find that the stress 
can be calculated in both MOTION section and FORCE_EVAL section. 
Specifically, these commands' paths are /MOTION/PRINT/STRESS and 
/FORCE_EVAL/PRINT/STRESS_TENSOR.  In the AIMD simulation, I write both 
commands simultaneously, but they output different values. And I want to 
know the differences between them.

Dongfei Liu

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