[CP2K-user] [CP2K:9301] XC_HYB_MGGA_XC_WB97M_V functional in libxc

[Stanislav Šimko]

Hi all,

following this advice, I just tried dummy plug&play update of the interface 
to incorporate Hybrid Meta GGA methods in LibXC. 
Technically, it is working, but I don't know whether the results are OK. 
Could you please navigate me on testing the results please? We have some 
experience on running cp2k in our group, unfortunately we lack experience 
with running (meta) hybrid functionals with cp2k. According to our 
knowledge, it is quite tricky to set-up the HF part of the calculation to 
obtain proper results and we would need some help with this (my colleague 
tried setting up MP2 calculation some time ago, but she was not successful).

Evidently, I will be more than happy to provide changes to community 
afterwards, but I would like to test it at first. (either way, i'll post 
diffs in a few days).

Thank you very much.
Kind regards,
stanislav.


On Thursday, August 17, 2017 at 5:03:41 PM UTC+2, jgh wrote:
>
> Hi 
>
> 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. 
>
> regards 
>
> 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 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: -----To: cp2k <
> cp... at googlegroups.com <javascript:>> 
> From: huy pham 
> Sent by: cp... at googlegroups.com <javascript:> 
> 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. 
>
> Thanks, 
> Huy 
>
>
>
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