[CP2K:9301] XC_HYB_MGGA_XC_WB97M_V functional in libxc

hut... at chem.uzh.ch hut... at chem.uzh.ch
Thu Aug 17 15:03:31 UTC 2017


the problem is that the CP2K libxc interface has not been 
updated to include HYB_MGGA type functionals. 
There is a good chance that it would work out of the box,
but still it needs changing the xc/xc_libxc.F file.


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: huy pham 
Sent by: cp... at googlegroups.com
Date: 08/13/2017 07:46PM
Subject: [CP2K:9301] XC_HYB_MGGA_XC_WB97M_V functional in libxc

Hi everyone,

I am trying to run single point energy calculation using wB97M-V functional (through libxc trunk version) in cp2k-4_1.
However, I got an error:
XC_HYB_MGGA_XC_WB97M_V: this XC_FAMILY is currently not supported.

Is that really so? I check the source code of libxc, and found the file src/hyb_mgga_xc_wb97mv.c
I thought this functional should be ready to use.

Is there anyway I can use XC_HYB_MGGA_XC_WB97M_V in cp2k?
For this hybrid functional, it is really costly for periodic system that I'm going to run.
But I guess in cp2k, I can use Auxiliary Density Matrix Methods to make it possible.



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