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.
Hey, normally I tried to reoptimize one of the structure again, most times it works, but not alll the time, I’m also confused about it, have you solved it?
I think the erro occur because the lattice constant of initial state and final state I use is not the same.
ASE lib didn’t support NEB with variable cell. In this case, you should install the tsase lib (About TSASE: Transition State Library for ASE — TSASE: Transition-State Library for ASE). This lib offer the algorithm demonstrated in the paper I mentioned above. The usage of tsase is similar with the ase, so you could get on with it if you are familiar with ase. Hope this would solve your problem,
Thank you for your reply, my system have to be applied in the same unit cell which is different from yours, still appreciate for your help, and I have solved my problems and it finally woks now.