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I support some users running DFT, and I have a few questions: What’s your current setup? How big are the models? Which DFT code are you running; VASP, QE, something else? How long are your runs currently taking vs. how long do you want them to be?

(Edited for an autocorrect hiccup)

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I'm currently running things locally on my MacBook Pro. The models aren't too big, just a few atoms for now as I'm still testing things. But the optimization codes runs for a couple of hours, and I wish it went down to less than a half hour. I am running GPAW.

Ok, so each instance takes a a "reasonable" amount of time and the whole structure optimization is taking hours? If you can get a setup with MPI and/or CUDA you may be able to cut the instance runtimes, but if the optimization is just slow to converge it won't help much. If it's the former then a higher end workstation or a small cluster could get you there. Cloud could be an option here too if you can aggregate the compute resources.

I'm not as familiar with GPAW but if you're able to share a minimal example I could try to take a look.

Here's a small example https://gist.github.com/killah-t-cell/d9425435732a155c8f0e72... (feel free to reach out to me at gbbinbum@gmail.com as well)

Would love to hear your thoughts

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