[CP2K-user] [CP2K:19770] Printing stress tensor from an existing trajectory

[Krack Matthias]

Dear Léon

yes, the pressure is calculated from the average of the three diagonal elements divided by the cell volume.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Léon Luntadila Lufungula <Leon.luntadilalufungula at uantwerpen.be>
Date: Wednesday, 17 January 2024 at 13:47
To: cp2k <cp2k at googlegroups.com>
Subject: Re: [CP2K:19768] Printing stress tensor from an existing trajectory
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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