[CP2K-user] [CP2K:18546] analytical/numerical stress tensor mismatch

[Krack Matthias]

Hi Corrado

Repeat the debug run without the SYMMETRY ORTHORHOMBIC constraints in the &CELL sections. It might interfere with the numerical stress tensor calculation.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Corrado Bacchiocchi <bacchio at gmail.com>
Date: Thursday, 16 March 2023 at 17:01
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:18545] analytical/numerical stress tensor mismatch
Hi everyone,
I attach input/output and initial guess geometry of a DEBUG calculation on a MOF.
I run this debug since the cell was getting heavily distorted during an AIMD run.
I kindly ask what should I modify in the input to calculate the correct stress tensor.
Thank you very much for your kind attention and help
Corrado
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