[QE-users] SCAN pseudopotential files are highly required

[Holzwarth, Natalie]

Dear Dr. Li,
       I am not sure what are the current and future plans for metaGGA
implementation of the quantum espresso package.   However, as have others,
our group has shown https://doi.org/10.1103/PhysRevB.105.125144 that the
SCAN exchange-correlation functional has serious numerical issues.
Fortunately,   the r2SCAN functional
http://dx.doi.org/10.1021/acs.jpclett.0c02405 has fixed some of those
issues.    Our group plans to work over the summer to develop some PAW
datasets based on the r2SCAN functional for possible use with quantum
espresso and abinit.   Please note that there are many literature results
reporting using the SCAN and r2SCAN functionals generated mostly with the
VASP software.      Since I personally do not have a VASP license,  I do
not know for sure, but believe that all of these results were generated
using non-metaGGA datasets  (perhaps using GGA datasets for example).   It
will be very interesting to find out whether or not the tradition of
running calculations with pseudopotential generated with the "correct"
exchange-correlation functional is numerically important or whether that
rule can be relaxed as apparently has been done in VASP.       Sorry that
this does not answer your question, but thanks for "listening"    .
Sincerely,    Natalie Holzwarth

N. A. W. Holzwarth                                       email:
natalie at wfu.edu
Department of Physics                                  web:
http://www.wfu.edu/~natalie
Wake Forest University                                 phone:
1-336-758-5510
Winston-Salem, NC 27109 USA                     office: Rm. 300 Olin
Physical Lab


On Wed, May 10, 2023 at 9:52 AM Jibiao Li via users <
users at lists.quantum-espresso.org> wrote:

> Dear ALL,
>
> One the QE website (Yi Yao's homepage), the SCAN pseudopotential files are
> only limited to  some elements. I want to use SCAN pseudopotential files for
> metals such as Pt. Where can I find them? Would anyone generously provide a
> copy of SCAN pseudopotential files for transition metals such as Pt?
>
> Thank you very much!
>
> Regards
>
> Jibiao Li
>
> Department of Materials Science and Engineering
>
> Yangtze Normal University
>
> Juxian Avenue 16, Fuling, Chongqing, China 408100
>
> Scopus Research ID: 54944118000
> <https://www.scopus.com/authid/detail.uri?authorId=54944118000>
>
> Web of Science Research ID: http://www.webofscience.com/wos/author/record/
> GLS-7259-2022
>
> <https://publons.com/researcher/2283103/jibiao-li/>
>
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