[CP2K-user] [CP2K:18728] What's the difference of stress calculation between [CP2K_INPUT / MOTION / PRINT / STRESS] and [ CP2K_INPUT / FORCE_EVAL / PRINT / STRESS_TENSOR]

[wenxue ma]

Dear professor，

I have just learned CP2K for few months. I have met a problem, I want to 
konow how to apply a constant strain for a system. Because I want to 
calculate the strain-stress curves. Which subsection could I find command 
to calculate this in reference manual? Could you offer some advice for this 
question? 
Thank you for your reply.

Krack Matthias (PSI) 在 2022年10月5日 星期三晚上7:46:49 [UTC+8] 的信中寫道：

> HI Dongfei Liu
>
>  
>
> Check this discussion 
> <https://groups.google.com/g/cp2k/c/QYumahu4sRk/m/Z-8WGVagCAAJ> on this 
> forum.
>
>  
>
> Best
>
>  
>
> Matthias
>
>  
>
> *From: *"cp... at googlegroups.com" <cp... at googlegroups.com> on behalf of 
> liu dongfei <liud... at gmail.com>
> *Reply to: *"cp... at googlegroups.com" <cp... at googlegroups.com>
> *Date: *Wednesday, 5 October 2022 at 13:31
> *To: *"cp... at googlegroups.com" <cp... 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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> .
>
>

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