VASP Input Sets: Investigate LMAXTAU

[mkhorton]

Thanks @arosen93:

If the PAW one-center expansion of the density has component up to L, then the one-center expansion of the kinetic energy density has components up to L+2. This means that as a rule of thumb, for s-elements: LMAXTAU=2, for p: LMAXTAU=4, and for d: LMAXTAU=6. If you are willing to live with the computational costs, the default for LMAXTAU should be safe in all cases, except those involving f-elements. [emphasis mine]

via https://www.vasp.at/wiki/index.php/LMAXTAU

Will likely add appropriate logic to appropriate VASP input sets.

[mkhorton]

Notifying @rkingsbury too as likely relevant for SCAN input sets.

[Andrew-S-Rosen]

Just to clarify for my own notes too: This is really only relevant if LAPSH = True.

[rkingsbury]

Thanks @mkhorton ; if you change the SCAN sets just please make sure to check if any validation rules in the validation builder need to change (I don't think they do).

[Andrew-S-Rosen]

@munrojm, @janosh: We should probably consider updating this in the Atomate2 workflow......

[Andrew-S-Rosen]

The fix for this can ultimately be adapted from the relevant part in the Atomate2 PR: materialsproject/atomate2#362

[Andrew-S-Rosen]

Apparently there is plenty of ambiguity about this... https://www.vasp.at/forum/viewtopic.php?p=23038. I would lean towards closing this issue as a result. If Kresse says it's fine, then I'm inclined to believe him.

[janosh]

We removed the the _set_lmaxtau helper entirely in materialsproject/atomate2@75c43ba in an attempt to fix this VASP error

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|                     _    | |_) | | |__| | | |__| |    _                     |
|                    (_)   |____/   \____/   \_____|   (_)                    |
|                                                                             |
|     internal error in: asa.F  at line: 479                                  |
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|     internal error in YLM3LOOKUP: L or LP > LMAXCG                          |
|      L, LP, LMAXCG 7 1 6                                                    |
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|     If you are not a developer, you should not encounter this problem.      |
|     Please submit a bug report.                                             |
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[Andrew-S-Rosen]

@janosh: Let's close this as being not needed.