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

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Mar 26 10:13:16 UTC 2021

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.


There are now also corresponding MOLOPT basis sets of


best regards

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,

[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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