Feature request: writing out volumetric files at various intervals in AIMD

Queries about input and output files, running specific calculations, etc.


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asrosen
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Feature request: writing out volumetric files at various intervals in AIMD

#1 Post by asrosen » 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.


fabien_tran1
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Re: Feature request: writing out volumetric files at various intervals in AIMD

#2 Post by fabien_tran1 » Wed Jul 08, 2026 11:51 am

Such feature is indeed not available. This could possibly be added to our to-do list at some point, especially if other users make the same request.


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