XC_HYB_MGGA_XC_WB97M_V functional in libxc

Matt W mattwa... at gmail.com
Thu Aug 17 14:20:58 UTC 2017


the functional may be in libxc, but there need to be interface routines to 
tell cp2k how to use the data from the library (crudely speaking). I guess 
this hasn't been implemented.

It is quite a complex functional, so whether all the tricks like ADMM will 
work out of the box would need a bit of attention.


On Sunday, August 13, 2017 at 6:46:44 PM UTC+1, huy pham wrote:
> 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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