[QE-users] LDA+U+V inclusion of Hubbard U term on f and d electrons simultaneously

[Matteo Cococcioni]

Dear William,

the DFT+U+V code is not yet public. We have had some technical difficulties
in porting it to the distributed version of QE so we haven't been able to
complete the task yet. We will work on this in the near future.
Best regards,

Matteo


Il giorno lun 9 dic 2019 alle ore 04:22 William Hewett <
williamholmeshewett1 at gmail.com> ha scritto:

> Hi QE users,
>
>
>
> I’m working on some calculations on rare earth systems, specifically rare
> earth nitrides. The most successful calculations so far have been using the
> LDA+U+V method (applying different U corrections on f and d channels on the
> same atomic species simultaneously). As far as I can tell this is not
> possible currently in QE without manually editing the code.
>
> I’ve investigated this a bit and found forum posts going back to 2014
> asking the same question, with the answer that LDA+U+V it should be
> ‘available soon’.
>
> https://lists.quantum-espresso.org/pipermail/users/2014-June/029818.html
>
> I’ve also had a dig around in the code and found various references to the
> 'Hubbard_V' parameter specifically in hp_summary.f90 which are commented
> out.
>
> There also are various group who have achieved LDA+U+V in QE I guess by
> editing the code themselves.
>
> J. Phys.: Condens. Matter 22 (2010) 055602
>
> Computational Materials Science 95 (2014) 263–270
>
>
>
> Does anyone have an idea of when LDA+U+V may be available in the stable
> release of QE? Or can anyone offer some guidance on manually editing the
> code to make this possible?
>
>
>
> Kind regards
>
>
>
> Will Hewett
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