[CP2K-user] [CP2K:18315] Re: Calculate stress tensor using REFTRAJ

Marcella Iannuzzi marci.akira at gmail.com
Thu Jan 12 10:33:54 UTC 2023

Hello Rajorshi Chattopadhyay,

is  the recalculation of energy and forces activated?


On Tuesday, January 10, 2023 at 4:13:42 PM UTC+1 rajors... at gmail.com wrote:

> Hello all,
> I am trying to calculate the stress tensor for several snapshots of AIMD 
> using REFTRAJ. However, I find that the .stress file prints out 0 for all 
> the stress components in every snapshot. I have added 
>     &STRESS ON 
>       &EACH
>          MD 1
>        &END EACH
>       &END STRESS
> under &MOTION and STRESS_TENSOR NUMERICAL under &FORCE_EVAL. Am I missing 
> something else here ?
> I thank you in advance for your help/suggestions.
> -- 
> With Regards,
> Rajorshi Chattopadhyay,
> PhD Researcher in Mineralogy/Crystallography,
> Institut für Geologie und Mineralogie,
> Universität zu Köln, Germany

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