r2SCAN pseudopotentials in cp2k?

[Leopold Talirz]

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

[hut...@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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

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

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/b5ad9c43-c0f4-4569-86e2-b06e627408aan%40googlegroups.com.

[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

[hut...@chem.uzh.ch]

Dear Leopold

I just finished with the full set (GGA/MGGA/hybrid -- PBE/SCAN/PBE0)
for PP and MOLOPT basis.
I still have to clean, annotate and compile together.
Eventually, the files will be added to the CP2K data directory.

best regards

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

-----cp...@googlegroups.com wrote: -----
To: "cp2k" <cp...@googlegroups.com>
From: "Leopold Talirz"
Sent by: cp...@googlegroups.com

Date: 03/26/2021 12:46PM
Subject: Re: [CP2K:15008] r2SCAN pseudopotentials in cp2k?

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/8df040b0-2b1c-4a25-8c40-d3388d515273n%40googlegroups.com.