[QE-users] (1) QE-7.1 supports SR NCPP, not FR NCPP. (2) phonon does not support "ortho-atomic" HUBBARD options

[None]

(1)  The same question was reported here "https://www.mail-archive.com/users@lists.quantum-espresso.org/msg42402.html "
Specifically, the vc-relax with HUBBARD U does not support fully relativistic  NCPP.
     %%%%%%%%%%%%%%
     Error in routine offset_atom_wfc (1):
     Mismatch between the requested and available manifolds
     %%%%%%%%%%%%%%

    The mainly input parameters are:
    calculation   = 'vc-relax'
    HUBBARD {atomic}
    U Ru-4d 4.0
    The fully relativistic NCPP is Ru_ONCV_PBE_FR-1.0.upf. 
%%%%%%%%%%%%%%%%%%%%%
    However, when I test the SR pseudopotential, the vc-relax with atomic-type Hubbard options works successfully.
There might be some bug here for fully relativistic pseudopotential.


(2) I also tested the GRBV fully relativistic pseudopotential to calculate phonon spectrum: ru_pbesol_v1.2.uspp.F.UPF, it works successfully.
    Specifically, I find that only the "atomic" Hubbard option works when calculating phonon spectrum, that is "HUBBARD {atomic}", just like the LiCoO2 case in ./QE/PH/example18 dir with "atomic" Huubard option.
    Sadly, the "ortho-atomic" Hubbard option does not work when calculating phonon, and the code reports an error, "The phonon code for this Hubbard projectors type is not implemented".
    Acturally, I used HP code to calculate the self-consistent U. The "atomic" type calculation would result in much larger U value than "ortho-atomic", the difference is about 1 eV. Here, http://theossrv1.epfl.ch/Main/DFTHubbard, tell us that "the values of U depend strongly on the technical details of calculations, and Ortho-atomic orbitals provide more accurate results - maybe because if atomic (i.e. non-orthogonal) orbitals are used, the Hubbard correction can be added twice in the regions where orbitals overlap."
    So, would it be possible to calculate phonon with "the "ortho-atomic" Hubbard option soon ?

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