UT theoretical chemistry code forum

[quote=graeme post_id=25824 time=1697140681 user_id=2] Relax image 05 (next to the final stat) and you should get a lower energy final state. Make sure that you don't have a constraint, such as ISYM, on in your final state calculation. [/quote] Hi graeme, Thank you for replying!!! I relaxed the 05 i...

Dear Community, I recently undertook an NEB calculation for an FCC structure comprising 108 atoms and 5 distinct elements. I'm reaching out to seek insights and feedback on the correctness of my procedure, settings, and the results I obtained (VASP version 5.4.4). Steps I followed: 1) Initial and Fi...