[Pw_forum] LDA+U+Phonons in QE 5.3.0

[W2AGZ]

Matteo, thanks for getting back.  If there’s any “simple” chore I might be able to help with, let me know.  Hope to see you at APS March Baltimore upcoming.

 

Ciao, -Paul

 

From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Matteo Cococcioni
Sent: Thursday, January 21, 2016 11:08 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] LDA+U+Phonons in QE 5.3.0

 

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

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

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

 


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