[CP2K-user] [CP2K:12570] Problems with RPBE

[Wan-Lu Li]

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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