Yuke Li

2 Questions 3 Answers 0 Followers

Questions related from Yuke Li

Is it unnecessary to sample the product to get the energy barrier using metadynamics?

I plan to find the O2 dissociation barrier on the surface using metadynamics. the distance between two O atoms(D(OO)) is used as CV. There are many different dissociation states of O2 on surface....

08 September 2017 9,665 1 View

My VASP self-consistency loop does not converge within 50 steps, how can I deal with this problem especially by optimizing the mixing tag?

the mixing tag can influence the electronic convergence. I want to understand the parameter deeply.

17 June 2015 9,720 3 View