Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

BUG: LMAXTAU should be auto-set when there are f electrons and LASPH is True for meta-GGA calculations #363

Closed
Andrew-S-Rosen opened this issue Jun 4, 2023 · 1 comment · Fixed by #362 or #504
Closed

BUG: LMAXTAU should be auto-set when there are f electrons and LASPH is True for meta-GGA calculations #363

Andrew-S-Rosen opened this issue Jun 4, 2023 · 1 comment · Fixed by #362 or #504

Comments

@Andrew-S-Rosen
Copy link
Member

Andrew-S-Rosen commented Jun 4, 2023 •
edited
Loading

As noted in materialsproject/pymatgen#2325, LMAXTAU should be set to 8 if there are f electrons and LASPH is True in meta-GGA runs. This should be added to vasp/sets/base.py like the LMAXMIX swaps.
@Andrew-S-Rosen Andrew-S-Rosen mentioned this issue Jun 4, 2023
Merged
@Andrew-S-Rosen Andrew-S-Rosen changed the title BUG: LMAXTAU should be auto-set when needed BUG: LMAXTAU should be auto-set when there are f electrons and LASPH is True Jun 4, 2023
@Andrew-S-Rosen Andrew-S-Rosen changed the title BUG: LMAXTAU should be auto-set when there are f electrons and LASPH is True BUG: LMAXTAU should be auto-set when there are f electrons and LASPH is True for meta-GGA calculations Jun 5, 2023
@Andrew-S-Rosen
Copy link
Member Author

Apparently, there is some ambiguity about this... https://www.vasp.at/forum/viewtopic.php?p=23038

@janosh janosh mentioned this issue Sep 1, 2023
Merged
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
1 participant
@Andrew-S-Rosen