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hackingmaterials / atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.
https://hackingmaterials.github.io/atomate
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Default POTCAR settings for Lanthanides not compatible with Hybrid DFT #309

Open utf opened 4 years ago

utf commented 4 years ago

Trying to run a hybrid calculation on a systems containing Lanthanide elements (specifically Dy and Er) I ran into an error:

 internal error in SET_CORE_WF: core electrons incorrect

Apparently, this is because some of the lanthanide potentials are not compatible with hybrid DFT (https://cms.mpi.univie.ac.at/vasp-forum/viewtopic.php?t=11307). The default Dy and Er POTCARs are Dy_3 and Er_3, instead we should be using just Dy and Er.

Interestingly, my calculation with Pr ran fine even though the POTCAR used was Pr_3. Some testing to see which POTCARs are compatible with hybrid DFT is needed.

mkhorton commented 4 years ago

I'm a bit confused by that thread -- if you use, say, the Gd_3 POTCARs are your calculations charged-balanced? It says there are 18 electrons for the Gd and 9 electrons for the Gd_3. Either way that seems short an electron? Also the Gd POTCAR we're using is now almost 20 years old . . . (I understand your question is about Dy/Er)

computron commented 4 years ago

I didn't understand the part about charge-balanced (is part of the thread missing)?

But for Gd I've had problems in the past: Gd_3 doesn't play well with hybrid, but Gd is very difficult to converge for systems I've tried.

mkhorton commented 4 years ago

I'm just very confused by what these pseudopotentials are doing. It doesn't help that there's no documentation on how they were generated.

mkhorton commented 4 years ago

@utf did you find out any additional info on this? Hoping to start a conversation here about modernizing our pseudopotential choices, so this might be helpful :)

utf commented 4 years ago

After some testing, I've found this isn't an issue when using the latest pseudo potentials.