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mala-project / malada

MALA Data Acquisition: Helpful tools to build data for MALA.
https://mala-project.github.io/malada/
BSD 3-Clause "New" or "Revised" License
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Implement flexible k-grid calculation #5

Open RandomDefaultUser opened 3 years ago

RandomDefaultUser commented 3 years ago

Currently, every unit cell regarding of shape gets a regular cubic k-grid assigned. Here, we should have an algorithm that reflects the unit cell geometry.

elcorto commented 3 years ago

What you want is a constant k-point density. I don't get why this isn't the default input format in any DFT code, instead of "k-grid" :)

ASE:

RandomDefaultUser commented 3 years ago

Ah yes, you're absolutely right! Thanks for all the links, I will have a look :)

elcorto commented 3 years ago

I bet there are also tools for that in https://pymatgen.org

RandomDefaultUser commented 3 years ago

That's also a good idea.

elcorto commented 3 years ago

Also, the folks over at https://www.aiida.net/ and https://materialsproject.github.io/fireworks/ have to solve the same problem, so everybody doing automated ("high throughput") DFT.

RandomDefaultUser commented 3 years ago

I'll make an issue for this one. I didn't really think about maybe using other existing workflows but i might be wiser in the long run to have this repository contain the custom code we actually need (analysis of MD trajectories, LDOS analysis, maybe MD performance analysis) and do the rest by using an established workflow.