<div dir="ltr"><div class="gmail_default" style="font-size:small">Dear Dr. Li,</div><div class="gmail_default" style="font-size:small"> 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 <a href="https://doi.org/10.1103/PhysRevB.105.125144">https://doi.org/10.1103/PhysRevB.105.125144</a> that the SCAN exchange-correlation functional has serious numerical issues. Fortunately, the r2SCAN functional </div><div class="gmail_default" style="font-size:small"><a href="http://dx.doi.org/10.1021/acs.jpclett.0c02405">http://dx.doi.org/10.1021/acs.jpclett.0c02405</a> 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</div><div class="gmail_default" style="font-size:small"><br></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature">N. A. W. Holzwarth email: <a href="mailto:natalie@wfu.edu" target="_blank">natalie@wfu.edu</a><div>Department of Physics web: <a href="http://www.wfu.edu/~natalie" target="_blank">http://www.wfu.edu/~natalie</a></div><div>Wake Forest University phone: 1-336-758-5510 </div><div>Winston-Salem, NC 27109 USA office: Rm. 300 Olin Physical Lab</div></div></div><br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, May 10, 2023 at 9:52 AM Jibiao Li via users <<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div><font face="Arial" size="2">Dear ALL,</font></div><div><font face="Arial" size="2"><br></font></div><div><span style="font-family:Arial;font-size:small">One the QE website (Yi Yao's homepage), the SCAN pseudopotential files are only limited to some elements. I want to use </span><span style="font-family:Arial;font-size:small">SCAN pseudopotential files</span><span style="font-family:Arial;font-size:small"> for metals such as Pt. Where can I find them? Would anyone generously provide a copy of </span><span style="font-family:Arial;font-size:small">SCAN pseudopotential files for transition metals such as Pt?</span></div><div><span style="font-family:Arial;font-size:small"><br></span></div><div><span style="font-family:Arial;font-size:small">Thank you very much!</span></div><div><span style="font-family:Arial;font-size:small"><br></span></div><div><span style="font-family:Arial;font-size:small">Regards</span></div><div></div><div><div style="font-size:14px;font-family:Verdana;color:rgb(0,0,0)"><p><font face="Arial" size="2">Jibiao Li</font></p><p><font face="Arial" size="2">Department of Materials Science and Engineering</font></p><p><font face="Arial" size="2">Yangtze Normal University</font></p><p><font face="Arial" size="2">Juxian Avenue 16, Fuling, Chongqing, China 408100</font></p><p><font face="Arial" size="2"></font></p><p><font face="Arial" size="2">Scopus Research ID: <a href="https://www.scopus.com/authid/detail.uri?authorId=54944118000" target="_blank"><font face="Arial"><font face="Arial"><font face="Arial"><font face="Arial">54944118000</font></font></font></font></a></font></p><p><font face="Arial" size="2">Web of Science Research ID: <span style="letter-spacing:inherit;text-align:inherit;text-transform:inherit;white-space:pre-wrap"><a href="http://www.webofscience.com/wos/author/record/" target="_blank">http://www.webofscience.com/wos/author/record/</a></span>GLS-7259-2022</font></p><p><font face="Arial" size="2" style="font-family:Arial;font-size:small;margin:0px;padding:0px;border:0px;outline-style:initial;outline-width:0px;font-variant-numeric:inherit;font-variant-east-asian:inherit;font-stretch:inherit;line-height:inherit;vertical-align:top;white-space:normal;color:rgb(0,0,0)"><font face="Arial"><font face="Arial"><span style="font-style:inherit;font-variant:inherit;font-weight:inherit;font-stretch:inherit;line-height:inherit;margin:0px;padding:0px;border:0px;outline:0px;vertical-align:top"><a href="https://publons.com/researcher/2283103/jibiao-li/" title="https://publons.com/researcher/2283103/jibiao-li/" target="_blank"></a></span></font></font></font><br></p></div></div><div> </div>_______________________________________________<br>
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