[CP2K-user] [CP2K:15008] r2SCAN pseudopotentials in cp2k?

[hut... at 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... 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 12:46PM
Subject: Re: [CP2K:15008] r2SCAN pseudopotentials in cp2k?

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