Hello, so if you want more than 100s kmcmultiple will assume that you want steps so you just got steps out. (Maybe we should fix that interface a bit. )
It could be that there is a bug, but KMC calculations are not easily converged so, it really depends on your energy landscape as well. Would be nice if you could post a minimal example. 张恒悦 schrieb am Mittwoch, 10. Mai 2023 um 17:01:46 UTC+2: > Hello, > > A bug was found. In the xtp tutorials of KMC, 1000 seconds of KMC > simulation was scheduled to run. However, after checking the output, I > found that only 1000 steps of KMC was executed. According to the manual, if > 'runtime' is larger than 100, it may be steps. > > What's more, another issue relating to KMC made me a bit nervous. I want > to operate a kmc simulation to calculate charge mobility. I made this > calculation with the calculator kmcmultiple. From the article [1], two > methods can be applied to calculate the mobility. One is with the Einstein > relationship, and another one is with the equation *μ=μE/E* (as shown in > the following figure). > > However, during the calculation, I changed the strength of electric field, > but *μE* dosen't change a little. And I have no idea on how to calculate > this with Einstein relationship for I found that only overall mobility was > ouputed but the mobility of every direction cannot be found. > > Sorry to disturb you! Thx a lot! > > > Best regards, > Hengyue Zhang > > [1]Reggiani, L.; Brunetti, R.; Normantas, E. Diffusion Coefficient of > Holes in Silicon by Monte Carlo Simulation. *Journal of Applied Physics* > *1986*, *59* (4), 1212–1215. https://doi.org/10.1063/1.336507. > > -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/4901d8ce-cf4a-4964-9a63-1d93b9059901n%40googlegroups.com.
