[CP2K-user] [CP2K:19768] Printing stress tensor from an existing trajectory

[Léon Luntadila Lufungula]

Dear Matthias,

Perhaps this is a stupid question, but I want to calculate the pressure 
from the stress tensor to see if my NPT trajectory is keeping the pressure 
constant along its trajectory and I'm a bit unsure about how to do this. Is 
this just taking the average of the diagonal elements of the stress tensor 
or is it more complex than this?

Kind regards,
Léon

On Friday 12 January 2024 at 12:25:29 UTC+1 Léon Luntadila Lufungula wrote:

> Dear Matthias,
>
> Thanks for the quick reply, it wasn't a very expensive calculation so it 
> doesn't matter if I'll have to re-do it. I'll keep this in mind for the 
> future so that I don't forget this again.
>
> Kind regards,
> Léon
>
> On Friday 12 January 2024 at 11:22:39 UTC+1 Krack Matthias wrote:
>
>> Dear Léon
>>
>>  
>>
>> I am afraid, it is not possible to recover the stresses a posteriori from 
>> a NpT run. The stresses obtained with REFTRAJ would miss the kinetic energy 
>> contribution to the total stress tensor.
>>
>>  
>>
>> HTH
>>
>>  
>>
>> Matthias
>>
>>  
>>
>> *From: *cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
>> Léon Luntadila Lufungula <Leon.luntad... at uantwerpen.be>
>> *Date: *Friday, 12 January 2024 at 10:16
>> *To: *cp2k <cp... at googlegroups.com>
>> *Subject: *[CP2K:19730] Printing stress tensor from an existing 
>> trajectory
>>
>> Dear all,
>>
>>  
>>
>> I calculated an NPT trajectory and wanted to see how the pressure 
>> fluctuated during the MD run, however, I forgot to add 
>> the MOTION/PRINT/STRESS keyword so I don't have my stresses. Is there a way 
>> to create the file with the stresses after the fact without re-doing the 
>> whole trajectory? Perhaps with the REFTRAJ keyword? I don't have any 
>> experience with it, but I think it might pose a solution if I read the 
>> documentation...
>>
>>  
>>
>> Kind regards,
>>
>> Léon
>>
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>

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