[Pw_forum] Queries regarding fixed-spin moment phonon calculations and DFPT+U

Subhradip Ghosh subhra at iitg.ernet.in
Wed Sep 19 08:14:19 CEST 2012

The Developers of QE,

I am curious to know whether the following would be possible by QE-5.0.1?

1) Fixed-spin moment phonon calculation for a metallic system.
2) Is DFPT+U (PRB 84, 161102(R)) implemented in QE-5.0.1?

I would really appreciate a response.


              Dr. Subhradip Ghosh
              Associate Professor
              Department of Physics
            Indian Institute of Technology
               E-mail:subhra at iitg.ernet.in
               Phone: +91 361 2582717(O)
                      +91 361 2584717(R)
                Fax:  +91 361 2582749 (Physics)
                      +91 361 2690762 (General)

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