how to avoid dimer search leading to TS with high barrier
Posted: Tue Aug 07, 2012 4:17 pm
Hello guys,
In a adaptive KMC step, a number of dimer searches are launched to find possible events.
But, I find that some dimer searches converge to improbable transition states with very high barriers (tens of eV).
Even worse is that these dimer searches often far from the initial state and also take a lot of computational time to converge.
I am wondering how to avoid those searches if I don't know the final states.
Thank you.
In a adaptive KMC step, a number of dimer searches are launched to find possible events.
But, I find that some dimer searches converge to improbable transition states with very high barriers (tens of eV).
Even worse is that these dimer searches often far from the initial state and also take a lot of computational time to converge.
I am wondering how to avoid those searches if I don't know the final states.
Thank you.