[QE-developers] QE phonon dispersion calculation with PBE+SOC+U

[Hong Tang]

Dear QE team,

Is it possible to do the phonon dispersion calculations with PBE+SOC+U in
QE?

I tried some calculations. It looks that:
1. If I want to do with phonopy for finite displacement, then both qe7.0
qe7.2 cannot calculate forces on atoms with PBE+SOC+U.
2. Can I do DFPT in QE for this?  I tried to do scf with PBE+SOC+U,in which
lda_plus_u_kind=1.   However, both qe7.0and qe7.2 ran errors when doing
ph.x.
3. With qe7.2, I do scf with PBE+SOC+U and with "
HUBBARD (atomic)
U Ti-3d 4.45D0
 "
however, the out file shows " Atomic wfc used for Hubbard projectors are
orthogonalized ", it is strange. I used full relativistic pseudopotentials.
Can I do "  HUBBARD (atomic)  "  in qe7.2 with PBE+SOC+U?

If I can do "  HUBBARD (atomic)  "  in qe7.2 with PBE+SOC+U, then, can I
proceed to do ph.x after it?

Please help!

Best,
Hong Tang
Researcher
Tulane University
New Orleans
USA
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