Search found 2 matches

by ypochareddy
Tue Oct 15, 2019 6:45 pm
Forum: VTSTTools
Topic: CI-NEB not converging
Replies: 4
Views: 8475

Re: CI-NEB not converging

Dear Professor, I rerelaxed the Inital and Final images with EDIFF = 1E-5 and EDIFFG = 1E-6 and then ran the NEB calculations but I am still having convergence issues. I have attached relevant files. Could you please advice me on how to proceed further? [attachment=0]Step4_POTIM_Relax2.rar[/attachme...
by ypochareddy
Thu Sep 26, 2019 1:40 am
Forum: VTSTTools
Topic: CI-NEB not converging
Replies: 4
Views: 8475

CI-NEB not converging

Dear Professor,
I am working on a Mg, Mn, Ti and S system. I am having convergence issues. Could you please help me solve this? I have attached relevant files.

Thanks