[CP2K:5390] Pseudopotential for M06-L

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

Hi

usually another pseudo for a functional of similar type is a good
starting point. I would use PBE in this case.

You can use LIBXC functionals in the atomic code. However, there are
some additional restrictions, e.g. no Laplace functional.
A repotimization starting from PBE values should be easy, at least for
the lighter elements.

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
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: August Melcher 
Sent by: cp... at googlegroups.com
Date: 06/10/2014 11:47PM
Subject: [CP2K:5390] Pseudopotential for M06-L

Hello all,

I'm interested in performing condensed phase AIMD simulations using the M06-L functional and I'm trying to decide which pseudopotential to use. Would anyone recommend one of the existing pseudopotentials over the others? Will libxc functionals work with the ATOM package for pseudopotential optimization? If so, is it likely to be worth optimizing new pseudopotentials?

Thanks,
August  
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