how to choose the frequency at which stress is calculated

lar... at lbl.gov lar... at lbl.gov
Fri Sep 11 20:47:05 CEST 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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