[CP2K-user] r2SCAN pseudopotentials in cp2k?

Leopold Talirz leopol... at gmail.com
Fri Mar 26 06:55:08 UTC 2021

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 

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 

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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