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

[William Hewett]

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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