[QE-users] Issue using "b3lypv1r" keyword

[Paolo Giannozzi]

Hi, the correct name for your functional is B3LYP-V1R (case-insensitive),
the documentation is not correct. The "full name" for this functional
doesn't work and should not be used. The full names were based on short
(four letters) keywords for exchange, correlation, gradient corrections to
exchange, gradient corrections to correlation, but there is no way to fit
all the 1001 available functionals with a few four-letter labels so it is
better to stop using this logic. Note that there is no "b3lypv1r"
correlation label (code Modules/funct.f90, lines 345 ff) and also x3lyp
correlation label is missing

Paolo

On Wed, Jun 19, 2019 at 9:16 PM Zack Windom <zww4855 at gmail.com> wrote:

> Hi all,
>
> I am going through the process of testing and comparing Espresso’s version
> of B3LYP with other GTO-based software. I think I may have stumbled across
> a bug in trying to use “b3lypv1r”: notably, the output file reads:
>
> Exchange-correlation      = B3LYPV1R ( 0  3  0  0 0 0)
>
>
> Additionally, when I list the full name as "b3lp+b3lpv1r+b3lp+b3lp”, the
> output file reads:
>
> Exchange-correlation      = B3LP+B3LPV1R+B3LP+B3LP ( 7  0  9  7 0 0)
>
> Things change for the better when I use the short name “b3lyp-v1r”, as the
> output reads correctly:
>
> Exchange-correlation      = B3LYP-V1R ( 7 13  9  7 0 0)
>
>
> As I am trying to modify the source code to include a new functional based
> off B3LYP, this technicality is rather important. It seems that even using
> "b3lp-v1r” as the correlation in the full name, Espresso still interprets
> this to mean no correlation, or icorr=0. This seems like a parsing error
> somewhere; I was hoping someone could provide a patch, or give general
> guidance on files that I might need to look at to fix this.
>
>
> Thanks,
> Zachary Windom
>
>
>
> Graduate Student, Chemical Physics
> Bartlett Group, Quantum Theory Project
> University of Florida, Gainesville, FL
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190619/f44c9acc/attachment.html>