[Pw_forum] LDA+U+Phonons in QE 5.3.0

W2AGZ w2agz at w2agz.com
Sun Jan 17 02:10:43 CET 2016

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


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

 <mailto:w2agz at w2agz.com> w2agz at w2agz.com

 <http://www.w2agz.com/> http://www.w2agz.com


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