[CP2K-user] [CP2K:14415] Potential type in hybrid functional calculations using LIBXC

[msha...@gmail.com]

Dear Professor Krack, Thank you so much for your fast and useful reply.

On Sunday, December 20, 2020 at 6:15:35 PM UTC+3:30 Matthias Krack wrote:

> Hi
>
>  
>
> You may find a BLYP GTH PP q4 for Pb here 
> <https://github.com/mkrack/cp2k-data/blob/master/potentials/Goedecker/cp2k/blyp/Pb-q4> 
> or in this GTH_POTENTIALS file 
> <https://github.com/mkrack/cp2k-data/blob/master/potentials/Goedecker/cp2k/GTH_POTENTIALS>. 
> The PBE and BLYP PPs can be used for runs with the hybrid functionals PBE0 
> and B3LYP, respectively.
>
>  
>
> Matthias
>
>  
>
> *Von:* c... at googlegroups.com <c... at googlegroups.com> *Im Auftrag von *
> msha... at gmail.com
> *Gesendet:* Sonntag, 20. Dezember 2020 09:54
> *An:* cp2k <c... at googlegroups.com>
> *Betreff:* [CP2K:14415] Potential type in hybrid functional calculations 
> using LIBXC
>
>  
>
> Hello everyone,
>
>  
>
> I want to perform hybrid functional calculations using the LIBXC in CP2K 
> using the functionals in here 
> <https://www.tddft.org/programs/libxc/functionals/>. The system I want to 
> simulate contains Pb atom. I cannot find any potential with BLYP or 
> ALLLECTRON for that in the potential files in data folder. I can run the 
> hybrid calculations when I set the potential to PBE but I wanted to know is 
> it acceptable to use the PBE as the potential and also use the LIBXC and HF 
> part in our calculations?
>
>  
>
> Thanks in advance for your help.
>
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