[CP2K-user] Omega parameter in range-separated functionals

[ZC Wong]

Dear Frederick,

Thanks very much for the explanation and the suggestions.

I've tried both of your suggested methods.

The first method, reparametrising the HSE functional in Libxc, crashed CP2K.
I did a bit of testing, and apparently setting FUNCTIONAL HYB_GGA_XC_HSE03 
seems to be the cause of it.

Fortunately, the second method worked out well.
I was able to reproduce my test calculations from the other program, as 
well as those in the paper, so that solves my problem.

Thanks again!
Zi Cheng


On Tuesday, January 7, 2020 at 5:57:17 PM UTC+8, Frederick Stein wrote:
>
> Dear Zi,
>
> You have only changed the omega value in the HF section. But you also need 
> a different omega value for the Libxc functional. These omega values are 
> independent from each other.
>
> I had a look at the source code. There is no way to change any parameters 
> of the LC-wPBE functional in Libxc. I think you can reparametrize the HSE 
> functional of Libxc
>
>       &XC_FUNCTIONAL
>         &LIBXC
>           FUNCTIONAL HYB_GGA_XC_HSE03
> # According to 
> https://gitlab.com/libxc/libxc/blob/4.0.3/src/hyb_gga_xc_hse.c the 
> parameters should be (beta, omega_HF, omega_PBE)
>           PARAMETERS 0.0 0.309 0.309
>         &END LIBXC
>       &END XC_FUNCTIONAL
>
> Or you might try it with the CP2K implementation of WPBE:
>
>       &XC_FUNCTIONAL
>         &XWPBE
>           OMEGA 0.309
>           SCALE_X   1.0
>           SCALE_X0 0.0
>         &END XWPBE
>         &PBE
>           SCALE_X   0.0
>           SCALE_C   1.0
>         &END PBE
>       &END XC_FUNCTIONAL
>
> I hope I could help you.
>
> Best,
>
> Frederick
>
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