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: nata...@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@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/> > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users