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Problem with NEB convergence
Posted: Mon Jun 30, 2025 7:59 pm
by serenity_3
Hello,
I’ve been trying to converge my NEB calculation using VASP, but so far I haven't had any success. I experimented with different settings (like IBRION, POTIM, etc.) and used 5 images to interpolate between the initial and final structures. Some of my input and output files are attached. Could someone please review them and offer suggestions on how to get the calculation to converge?
Re: Problem with NEB convergence
Posted: Wed Jul 02, 2025 9:31 pm
by andreas.singraber
Hello!
Sorry for the late reply! I am currently looking at your setup but have not yet found anything suspicious. I am continuing experimenting but in the meantime could you please provide a complete run with all the relevant output files (for all images), thank you! Have you already tried different optimizers from the VTST Tools (see IOPT tag)?
All the best,
Andreas Singraber