[CP2K-user] [CP2K:15004] r2SCAN pseudopotentials in cp2k?

[hut... at chem.uzh.ch]

Hi Leopold

I have optimized pseudopotentials for SCAN for the main part
of the periodic table and assume these would be suitable also
for r2SCAN.

https://github.com/juerghutter/GTH/tree/master/SCAN/POTENTIAL

There are now also corresponding MOLOPT basis sets of
DZVP, TZVP, TZV2P form

https://github.com/juerghutter/BASIS/tree/master/MOLOPT/SCAN/MOLOPT_SCAN

best regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Leopold Talirz" 
Sent by: cp... at googlegroups.com
Date: 03/26/2021 07:55AM
Subject: [CP2K:15004] r2SCAN pseudopotentials in cp2k?

Dear all,

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.

r2SCAN is [available in libxc](https://www.tddft.org/programs/libxc/functionals/) and we would be interested in giving it a try, if r2SCAN pseudopotentials were available in cp2k. 

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).

Best wishes,
Leopold

[1] https://aip.scitation.org/doi/10.1063/1.5094646
[2] https://pubs.acs.org/doi/10.1021/acs.jpclett.0c03077

  
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