Guys, I have been using ase for NEB calculation on solid state material looking forward to search for the transition state during the Li ion migration.
In this case, the change of cell size and shape coupled with the ion migration should be considered.
But when I tried to input the intial state atoms and final state atoms (relaxed previously, different in Unit Cell Vectors) into the objective NEB, the error says"NotImplementedError: Variable cell in periodic directions is not implemented yet for NEB"
https://doi.org/10.1063/1.3684549
I also find this paper published in 2012 said they have implemented their method dealing with such case to ASE lib.