[CP2K:4636] Tran Blaha 09

hut... at pci.uzh.ch hut... at pci.uzh.ch
Tue Oct 1 09:14:56 UTC 2013


the comment in CP2K and the deactivation of the functional was done
by Fabien Tran. Apparently, he is not convinced that the implementation
of his functional in libxc is correct. I don't know if he is in contact
with the libxc guys regarding this issue.

best regards

Juerg Hutter 

Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Sascha Brück 
Sent by: cp... at googlegroups.com
Date: 09/26/2013 03:46PM
Subject: [CP2K:4636] Tran Blaha 09


why is the Tran Blaha 09 potential from Libxc deactivated? In xc_libxc.F it says "desactivated since (probably) buggy in v2.0.1 of libxc"

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