how to choose the frequency at which stress is calculated
lar... at lbl.gov
lar... at lbl.gov
Fri Sep 11 18:47:05 UTC 2015
Dear team,
I was wondering if there is any available setting in cp2k to set the
frequency at which the stress is calculated in an AIMD simulation. I am
currently using metaGGAs in my simulations and because the only way of
calculating the pressure is numerically for this type of xc functionals the
MD simulations are painfully slow. If there would be a way to not perform
the numerical stress calculation every step that would make them
manageable. Btw, just changing how often it's printed doesn't change
anything. Thanks in advance!
Best,
Luis
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