[Pw_forum] LDA+U+Phonons in QE 5.3.0

[Matteo Cococcioni]

Dear Paul,

yes, the implementation that allows DFPT calculations from a DFT+U ground
state is quite substantial (especially with US PPs). Unfortunately, we
could only work on this project intermittently for the past years, and the
progress has been slow. We are still working to improve the code and clear
some problems; it will be released in some form when we feel it is ready.

Matteo


On Sun, Jan 17, 2016 at 2:10 AM, W2AGZ <w2agz at w2agz.com> wrote:

> I just had a quick look at the source code, phq.readin.f90 in QE release
> 5.3.0, and see that support of lda_plus_u is still not supported for the
> calculation of electron-phonon interactions in Hubbard manifolds.  It’s
> been a number of years since this issue was originally posted on pw_forum.
> Is their a particular problem within the QE formalism, maybe in the basis
> set resulting from a Hubbard calculation, that would make this extremely
> difficult…or impossible…to implement?   What source code routines would
> need modification/replacement?
>
>
>
> Thanks, -Paul
>
>
>
> *Paul Michael Grant, PhD*
>
> *Physicist and Science Writer*
>
> *Senior Life Fellow, American Physical Society*
>
> *Fellow, Institute of Physics, United Kingdom*
>
> *APS Distinguished Lecturer on Applications of Physics (2014-15) *
>
> *Staff Associate, Jet Propulsion Laboratory, NASA (2011-15)*
>
> *Visiting Scholar, Applied Physics, Stanford (2005-2008)*
>
> *EPRI Science Fellow (Retired)*
>
> *IBM Research Staff Member/Manager Emeritus*
>
> *Principal, W2AGZ Technologies*
>
> *w2agz at w2agz.com <w2agz at w2agz.com>*
>
> *http://www.w2agz.com* <http://www.w2agz.com/>
>
>
>
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