Feature request: writing out volumetric files at various intervals in AIMD
Posted: Wed Jul 08, 2026 5:15 am
I hope you don't mind a feature request!
Oftentimes, I would like to write out a data file (most commonly it is a CHGCAR, AECCAR, or ELFCAR) every N steps of an AIMD run to track its evolution over the course of the simulation. However, I do not believe there is a way to do so without editing the source code. This means that I have to run a separate (yet redundant) set of single-point calculations throughout the AIMD trajectory. It would be great if there were some flag that could specify how often these files are written out to disk, while having the filenames in such a way that they do not overwrite one another.