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

Frederick Stein nwfr... at googlemail.com
Tue Jan 7 09:57:16 UTC 2020

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

# 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

Or you might try it with the CP2K implementation of WPBE:

          OMEGA 0.309
          SCALE_X   1.0
          SCALE_X0 0.0
        &END XWPBE
          SCALE_X   0.0
          SCALE_C   1.0
        &END PBE

I hope I could help you.


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