R2SCAN+rvv10

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


Moderators: Global Moderator, Moderator

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

R2SCAN+rvv10

#1 Post by awang95 » Fri Mar 17, 2023 12:18 am

Hi,

With respect to Perdew et al.'s recently published R2SCAN+rvv10 (https://journals.aps.org/prb/pdf/10.110 ... 106.075422), can I make sure if the following INCAR tags would be correct, since it hasn't been documented yet?

METAGGA = R2SCAN
LUSE_VDW = .TRUE.
BPARAM = 11.95 # (according to the recommendation in the paper)
CPARAM = 0.0093
LASPH = .TRUE.

thanks!

henrique_miranda
Global Moderator
Global Moderator
Posts: 506
Joined: Mon Nov 04, 2019 12:41 pm
Contact:

Re: R2SCAN+rvv10

#2 Post by henrique_miranda » Fri Mar 17, 2023 9:17 am

Thank you for pointing out this functional.
Your input variables seem correct.
Indeed it was missing from the list but it has now been added:
https://www.vasp.at/wiki/index.php/Nonl ... unctionals

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

Re: R2SCAN+rvv10

#3 Post by awang95 » Fri Mar 17, 2023 5:01 pm

thanks!

Post Reply