[CP2K-user] [CP2K:19731] Printing stress tensor from an existing trajectory

[Krack Matthias]

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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Léon Luntadila Lufungula <Leon.luntadilalufungula at uantwerpen.be>
Date: Friday, 12 January 2024 at 10:16
To: cp2k <cp2k 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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