[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]

[Krack Matthias (PSI)]

HI Dongfei Liu

Check this discussion<https://groups.google.com/g/cp2k/c/QYumahu4sRk/m/Z-8WGVagCAAJ> on this forum.

Best

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of liu dongfei <liudf1620 at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Wednesday, 5 October 2022 at 13:31
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: [CP2K:17810] What's the difference of stress calculation between [CP2K_INPUT / MOTION / PRINT / STRESS] and [ CP2K_INPUT / FORCE_EVAL / PRINT / STRESS_TENSOR]

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.

Regards
Dongfei Liu
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