(1) The same question was reported here
"https://www.mail-archive.com/[email protected]/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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