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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