[CP2K:5630] Pseudopotentials and DFT functionals

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Sep 4 11:15:45 UTC 2014


NLCC with meta- or hybrid-functionals is not well defined.
I strongly advice against using it without further development.

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: cp... at googlegroups.com
From: mpol 
Sent by: cp... at googlegroups.com
Date: 09/04/2014 12:52PM
Subject: Re: [CP2K:5630] Pseudopotentials and DFT functionals

1) you can. However, I would only do it for "similar" functionals. 
   The only problem you can run into, is a reduction of accuracy. 

Does this also correspond to NLCC pseudopotentials? Can we use NLCC-PBE pseudopotentials for computations with e.g. TPSS or PBE0 functionals?

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