Dear Jürg,<div><br></div><div>thanks a lot, this is great!</div><div><br></div><div>What is the policy for including potentials in the official cp2k data directory, would it make sense to add them to https://github.com/cp2k/cp2k/blob/master/data/GTH_POTENTIALS ?</div><div>Or perhaps to link to your repository in https://github.com/cp2k/cp2k/blob/master/data/README.md ?</div><div><br></div><div>Cheers,</div><div>Leo</div><div><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, 26 March 2021 at 11:13:25 UTC+1 jgh wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi Leopold
<br>
<br>I have optimized pseudopotentials for SCAN for the main part
<br>of the periodic table and assume these would be suitable also
<br>for r2SCAN.
<br>
<br><a href="https://github.com/juerghutter/GTH/tree/master/SCAN/POTENTIAL" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://github.com/juerghutter/GTH/tree/master/SCAN/POTENTIAL&source=gmail&ust=1616845347605000&usg=AFQjCNGiNPXK1BafmaDJYTSbbqDWGDdyLA">https://github.com/juerghutter/GTH/tree/master/SCAN/POTENTIAL</a>
<br>
<br>There are now also corresponding MOLOPT basis sets of
<br>DZVP, TZVP, TZV2P form
<br>
<br><a href="https://github.com/juerghutter/BASIS/tree/master/MOLOPT/SCAN/MOLOPT_SCAN" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://github.com/juerghutter/BASIS/tree/master/MOLOPT/SCAN/MOLOPT_SCAN&source=gmail&ust=1616845347605000&usg=AFQjCNH5f8XWiGd0SgLXNbyif-lLPLCz9A">https://github.com/juerghutter/BASIS/tree/master/MOLOPT/SCAN/MOLOPT_SCAN</a>
<br>
<br>best regards
<br>
<br>Juerg
<br>--------------------------------------------------------------
<br>Juerg Hutter                         Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a>
<br>Institut für Chemie C                FAX   : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a>
<br>Universität Zürich                   E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a>
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich, Switzerland
<br>---------------------------------------------------------------
<br>
<br>-----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: -----
<br>To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<br>From: "Leopold Talirz" 
<br>Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a>
<br>Date: 03/26/2021 07:55AM
<br>Subject: [CP2K:15004] r2SCAN pseudopotentials in cp2k?
<br>
<br>Dear all,
<br>
<br>While the original SCAN functional had some issues with numerical stability, and the regularized SCAN [1] correction was violating some of the original constraints, it seems that r2SCAN [2] by Sun, Perdew and coworkers restores these constraints while maintaining numerical performance.
<br>
<br>r2SCAN is [available in libxc](<a href="https://www.tddft.org/programs/libxc/functionals/" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://www.tddft.org/programs/libxc/functionals/&source=gmail&ust=1616845347605000&usg=AFQjCNGfWp4-OPLieBBoBACiHV7Og7Cf6Q">https://www.tddft.org/programs/libxc/functionals/</a>) and we would be interested in giving it a try, if r2SCAN pseudopotentials were available in cp2k. 
<br>
<br>I'm wondering whether others share this interest and it would be worth the effort to generate such a set (we are not pseudopotential experts).
<br>
<br>Best wishes,
<br>Leopold
<br>
<br>[1] <a href="https://aip.scitation.org/doi/10.1063/1.5094646" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://aip.scitation.org/doi/10.1063/1.5094646&source=gmail&ust=1616845347605000&usg=AFQjCNH58D8vBeFsp2FNQQE2WCHz99fjiQ">https://aip.scitation.org/doi/10.1063/1.5094646</a>
<br>[2] <a href="https://pubs.acs.org/doi/10.1021/acs.jpclett.0c03077" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://pubs.acs.org/doi/10.1021/acs.jpclett.0c03077&source=gmail&ust=1616845347605000&usg=AFQjCNEDw__4tgNJ2iPbesMjGWo3J8x3rw">https://pubs.acs.org/doi/10.1021/acs.jpclett.0c03077</a>
<br>
<br>  
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