[CP2K-user] [CP2K:17248] Re: Anyone know about LibXC TB09 implementation?

['Frederick Stein' via cp2k]

Dear Nick,

I am not too familiar with that functional. If I understand the 
documentation of LibXC correctly, then your setup should be correct. In the 
literatur, people apparently use the same combination of functionals.
Can you share your input file? With the scarce amount of information you 
provide, it is difficult to estimate what causes the deviation. It can be a 
too low cutoff, the wrong pseudo potential, the basis set etc.

Best,
Frederick

nwi... at berkeley.edu schrieb am Dienstag, 28. Juni 2022 um 22:26:29 UTC+2:

> Does anybody happen to know how to properly use the LIBXC implementation 
> of the TB09 meta GGA exchange functional? I've applied it to GaAs with 
> tight k-point sampling and the resultant DOS still has a band gap of ~0.7 
> eV when the literature shows TB09 should give ~1.5eV
>
> I've accessed it using 
>
> &XC_FUNCTIONAL
>   &MGGA_X_TB09
>   &END
>   &LDA_C_PW
>   &END
> &END
>
> The TB09 MGGA has a self consistent solution for the parameter "c" in the 
> original implementation, is that not being done here?
>
> Not too familiar with how libxc works under the hood but maybe someone 
> else does.
>
> -Nick
>

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