XC_HYB_MGGA_XC_WB97M_V functional in libxc

huy pham pchu... at gmail.com
Sun Aug 13 19:46:44 CEST 2017


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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