[Pw_forum] B3LYP in PWscf

[Stefano de Gironcoli]

One needs to recompile the code switching on the exact exchange feature.
have a look at the README example in EXX_example

Stefano de Gironcoli


On 02/10/2011 04:18 PM, Dabrowski Jaroslaw wrote:
> The list of functionals available for PWscf, posted (e.g.) on the QE home page includes B3LYP and several other hybrid potentials. Still, attempts to use BL3YP with pw.x from versions 4.1.1 or 4.2.1 of QE and with calculation="scf" result in the error message from setup.f90: "HYBRID XC not implemented in PWscf". Was B3LYP removed from recent distributions, or I miss something else? I could not find any information on this subject. But I found several remarks indicating that people used PWscf with B3LYP, and this confuses me even more.
>
> Cheers -- Jarek
>
>
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