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

[Rajorshi Chattopadhyay]

Hello Marcella,

Thanks a lot for the reply.

Yes, I have the EVAL_ENERGY_FORCES under REFTRAJ switched on. I have
attached the input file for your reference. Also, I find that it writes out
only 0s in the output force file as well.



On Thu, 12 Jan 2023 at 11:33, Marcella Iannuzzi <marci.akira at gmail.com>
wrote:

> Hello Rajorshi Chattopadhyay,
>
> is  the recalculation of energy and forces activated?
>
> Regards
> Marcella
>
> 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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-- 
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

​

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