Dear professor AVDW,
Thanks for the useful tool.
I want to reproduce the calculation in the literature (Cao Liang, Niu Le, Mueller Tim, Computationally generated maps of surface structures and catalytic activities for alloy phase diagrams, https://doi.org/10.1073/pnas.1910724116).
In the article, the author expressing the ECI for each cluster as a quadratic equation of the lattice parameter a: V(cluster) =V(cluster,0)+V(cluster,1)*a+V(cluster,2)*a**2
So they get three lists of ECI by ATAT, does ATAT has this function? Or I have to handle this by myself?
I’ll appreciate if you spare some time.
Best wish.