My Community

Hello,

I'm trying to use VASP as a calculator in ASE to obtain minimum‑energy paths with the so‑called NEB method.
Previously I used another DFT code in ASE (Siesta) and it worked well. I’d like to compare the results from the two programs, but I’m having trouble doing the same with VASP.

It seems that during a single‑point calculation VASP produces very large forces in the first optimisation step, which show up as asterisks (*) for certain atoms. For example, the output from the second image (out of seven) has this issue—only img0 and img1 ran to completion. Is there a tag or setting that can prevent this error? This is how the NEB routine in ASE launches VASP; if there’s no workaround, I may have to switch to VASP’s own NEB.