[CP2K-user] [CP2K:18545] analytical/numerical stress tensor mismatch

Corrado Bacchiocchi bacchio at gmail.com
Thu Mar 16 16:00:44 UTC 2023


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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