UT theoretical chemistry code forum

Dear Dr. Graeme,

Thank you for your detailed response and insights. I appreciate your suggestions regarding alternative approaches to quantify diffusion in this disordered material.

I understand the challenges of running MD at high temperatures and the potential structural changes that could arise ...

Dear Dr. Graeme,

I hope you are doing well. I wanted to share the results of my CI-NEB calculation and sincerely appreciate your insights on my approach.

For my study, I inserted a single lithium atom into my AIMD-quenched (300K) amorphous Mo₃S₁₃ structure, selecting both the initial Li placement ...

Dr. Graeme,

I appreciate your guidance on the CI-NEB calculation. I have the calculation running now, though it has not yet converged. Here are the current results:
Step Energy Change Total Energy Force
0 0.009413 -1482.799300 0.000000
1 0.090774 -1482.761300 0.038000
2 0.095373 -1482.675500 0 ...

Thank you for your response. Just to clarify, should I use the same INCAR parameters from my geometry optimization for the CI-NEB calculation, with only the necessary CI-NEB parameters added? It seems like my band calculation had different settings from the endpoints, so I want to make sure I ...

Dear All,

I am performing CI-NEB calculations to investigate Li diffusion in amorphous Mo₃S₁₃. I inserted a single lithium atom into the system and generated the initial and final structures, followed by using nebmake.pl to generate intermediate images. Both the initial and final structures were ...