Availability of ∗_sv_GW_nc pseudopotentials

Questions will be moved to this forum when we consider them out of scope for support from our side: for instance when we do not have the necessary expertise to come up with an answer.
Another user still might, though!

Moderators: Moderator, Global Moderator

Post Reply
Message
Author
matthias_kellner
Newbie
Newbie
Posts: 2
Joined: Mon Jun 17, 2024 8:20 am

Availability of ∗_sv_GW_nc pseudopotentials

#1 Post by matthias_kellner » Thu Jul 04, 2024 11:07 am

Dear all,

In the 2017 JCP publication "NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations",

https://doi.org/10.1063/1.4975122


a set of optimal pseudopotentials with the extension "∗_sv_GW_nc" for optimal chemical shielding calculations is introduced.
I am having trouble finding the pseudopotential files in the VASP user portal files.
Could someone kindly point me to the source of these pseudopotentials or where I could download them?

Best regards

alexey.tal
Global Moderator
Global Moderator
Posts: 288
Joined: Mon Sep 13, 2021 12:45 pm

Re: Availability of ∗_sv_GW_nc pseudopotentials

#2 Post by alexey.tal » Tue Jul 09, 2024 12:53 pm

Hi Matthias,

In this paper, the _sv_GW_nc potentials were used to make a comparison to Wien2k and to yield the most accurate results, but according to Martijn Marsman, reasonably accurate results should be found with sv_GW potentials, which are available on the VASP portal. The _sv_GW_nc potentials are not distributed now, but we plan to make them available with one of the upcoming releases.
Also, these hard potentials require very large energy cutoffs and make the calculations rather heavy. Why do you want to use these hard potentials?

Post Reply