how to choose the frequency at which stress is calculated

Matt W MattWa... at
Sun Sep 13 12:53:08 UTC 2015


the simplest way might be to post process - use the REFTRAJ ensemble in the 
MD to rerun over the frames you like. The overhead of having to redo the 
SCF from not quite as good a guess should be negligible.


On Friday, September 11, 2015 at 7:47:06 PM UTC+1, lar... at wrote:
> 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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