self consistent U for metaGGA

Queries about input and output files, running specific calculations, etc.


Moderators: Global Moderator, Moderator

Locked
Message
Author
awang95
Newbie
Newbie
Posts: 41
Joined: Thu May 26, 2022 3:50 pm

self consistent U for metaGGA

#1 Post by awang95 » Sun Jan 21, 2024 12:57 am

Hi,

I'm interested in calculating the Hubbard U parameter self consistently for meta-GGA functionals as described here https://www.vasp.at/wiki/index.php/Calc ... r_LSDA%2BU; however according to the output ICHARG>9 is currently not supported for meta-GGA functionals. Is there a workaround for this?

Or, is there any chance that ICHARG>9 will be allowed for meta-GGA functionals in the future?

Thanks,

Andrew

alexey.tal
Global Moderator
Global Moderator
Posts: 314
Joined: Mon Sep 13, 2021 12:45 pm

Re: self consistent U for metaGGA

#2 Post by alexey.tal » Mon Jan 22, 2024 1:11 pm

Dear Andrew,

At the moment it is not possible to use ICHARG>9 with meta-GGA functionals. It is on our to-do list but I can’t give you an exact timeline yet for when it will be ready.

awang95
Newbie
Newbie
Posts: 41
Joined: Thu May 26, 2022 3:50 pm

Re: self consistent U for metaGGA

#3 Post by awang95 » Tue Jan 23, 2024 1:24 am

ok thanks for letting me know

Locked