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 ...
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- Tue Oct 15, 2019 6:45 pm
- Forum: VTSTTools
- Topic: CI-NEB not converging
- Replies: 4
- Views: 17012
- Thu Sep 26, 2019 1:40 am
- Forum: VTSTTools
- Topic: CI-NEB not converging
- Replies: 4
- Views: 17012
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
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