UT theoretical chemistry code forum

Dear Prof. Henkelman, Thank you very much for your explanation on my NEB calculations. Also, for helping me to correct the INCAR file. Now, I understand the problem with my NEB calculation. I will try running the calculation as suggested and check. Once again I am so grateful for you for your help ...

Dear Prof. Henkelman,

Thank you.

Please find the files of my calculation.

Kind regards,

Nimali

Dear Prof. Henkelman, First, Thank you for developing the VTST tools. I am trying to run CI-NEB calculations for expanded graphite system. I am using 3 TS for this calculation. For my calculations I considered diffusion of Na-ions in EG from hollow to hollow position along the C-C bond. However ...