[CP2K-user] [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?

[hut... at chem.uzh.ch]

Hi

1) Many people have used PBE pp previously.
   SCAN optimized pp can be found at 
   https://github.com/juerghutter/GTH/blob/master/SCAN/POTENTIAL
2) Newly published SCAN parameters for D3 are available in the current
   version of CP2K from Github. For older version you need to
   add a line in the input with the parameters.
3) Use very high cutoffs, depending on your system. If the cutoff is not
   high enough SCF will not converge smoothly to a low value (10^-7 in OT).
   I don't have experience if the smoothing methods work to reduce the cutoff.

regards

Juerg Hutter
--------------------------------------------------------------
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: "Vyacheslav Bryantsev" 
Sent by: cp... at googlegroups.com
Date: 04/09/2020 04:50PM
Subject: [CP2K:13100] SCAN XC density functional: Do we have to use specific PSEUDOPOTENTIALS for SCAN? Are they available?

Dear CP2K Community,

Is there a set or recommended setting for using SCAN in cp2k?

More specifically, 
1. Can we use PBE pseudopotentials for SCAN or this is a bad idea? If not, where one can find specific pseudopotentials reparametrized for SCAN?
2. Does the D3 correction work automatically now with SCAN. If not, how to specify it?
3. Recommendations for grid when using SCAN

Thank you,
Slava  


  
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