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

[Leopold Talirz]

Dear Jürg,

thanks a lot, this is great!

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 ?
Or perhaps to link to your repository 
in https://github.com/cp2k/cp2k/blob/master/data/README.md ?

Cheers,
Leo

On Friday, 26 March 2021 at 11:13:25 UTC+1 jgh wrote:

> 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 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
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> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Leopold Talirz" 
> Sent by: c... 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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