[CP2K-user] [CP2K:12578] Problems with RPBE

[Patrick Gono]

Dear Wanlu,

Now you are using PBE correlation + PBE exchange (due to the PBE functional
specified), and on top of that the RPBE exchange.

Use instead:
                &XC
                        &XC_FUNCTIONAL
                                &LIBXC
                                        FUNCTIONAL GGA_X_RPBE
                                &END LIBXC
                                &LIBXC
                                        FUNCTIONAL GGA_C_PBE
                                &END LIBXC
                        &END XC_FUNCTIONAL
                        &XC_GRID
                                XC_DERIV NN50_SMOOTH
                        &END XC_GRID
                 &END XC

Yours sincerely,
Patrick Gono

On Thu, Nov 28, 2019 at 11:15 PM Wan-Lu Li <wanlu... at gmail.com> wrote:

> Dear Thomas,
> Thanks a lot.
> Now is it OK for the settings in XC part? Like:
>                 &XC
>                         &XC_FUNCTIONAL PBE
>                                 &LIBXC
>                                         FUNCTIONAL GGA_X_RPBE
>                                 &END LIBXC
>                         &END XC_FUNCTIONAL
>                         &XC_GRID
>                                 XC_DERIV NN50_SMOOTH
>                         &END XC_GRID
>                  &END XC
>
> I still found that the optimized structural parameters are unreasonable,
> such as a simple molecule CO (the bond length is calculated only to be 0.97
> angstrom)
>
> Best,
> Wanlu
>
> Thomas Kühne <tku... at gmail.com> 于2019年11月28日周四 上午1:44写道：
>
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