[CP2K:5627] Pseudopotentials and DFT functionals

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Sep 4 09:44:22 UTC 2014


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

2) Yes, the atomic code can be used to generate NLCC pseudopotentials.
   However, the PBE NLCC pseudopotentials are from the Goedecker
   group and have been optimised using another code and another
   protocol. Have a look into the papers from that group about


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: cp... at googlegroups.com
From: mpol 
Sent by: cp... at googlegroups.com
Date: 09/04/2014 08:17AM
Subject: [CP2K:5627] Pseudopotentials and DFT functionals

Dear CP2k developers and users,

1. Can one use GTH-PBE pseudopotentials with other functionals, e.g. meta-GGA or hybrid functionals? Can it cause a problem, and, if so, what kind of problem may be caused?

2. Can one use ATOMIC code to optimize NLCC pseudopotentials? As I've noticed, NLCC pseudopotentials are optimized for PBE only. Can we use them with other DFT functionals?

Best regards,
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