Hello CP2K community!<div>I am relatively new to AIMD, with only around 6 months of practice. I am currently on a project investigating activated reactions of CO2 with various mineral phases and am trying to produce some simple metadynamic simulations before proceeding to more complicated reactions with multiple CVs. The investigation I am doing today is for the reaction: CO2(dry)+Ca(OH)2 <-> Ca(OH)(HCO3) (i.e. CO2 forming a bicarbonate on a surface of portlandite, see attached animation I got from my NEB calculation). I ran an NVT (see attached nvt.in) to stabilize the system before proceeding to a metadynamics run (see met.in). During my NVT run, the "Cons Qty" did not vary significantly (<0.001 eV) or drift at all, a good sign! Moreover, the temperature fluctuations occured with the deviation expected: T_mean/sqrt(nat) (see nvt_stable.png), all well and good! Then I ran my metadynamics and I found that although the desired reaction was indeed slowly occurring, there was an uptick in my temperature, my potential energy, and more importantly a rise in my Cons Qty (see metadyn.png for the first couple hundred fs or so of my metadynics run and you can see the Cons Qty in black rise away from the equilibrium Cons Qty I had during my NVT in red). I have two questions please:</div><div>1.) What actually is Cons Qty? Why specifically are the upticks happening? Are these upticks meant to coincide with the height of my gaussians?</div><div>2.) Do i want Cons Qty to remainĀ constant during my metadynamics run just as in my NVT run? If so, how can i achieve this?</div><div>Thank you very much for any help here! If anyone is up around Scotland, reach out and we can grab a pint!</div><div>Kindest regards,</div><div>James</div>
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