[QE-developers] QE 7.1 Hubbard card - Mismatch between the requested and available manifolds

[William Hewett]

Dear Iurii,

Thank you for your reply, I suspected it might be something like this. I've
added the 'label' tag to the PPs and the code now works fine with pw.x.
Thank you and the others for all your work, the new Hubbard input is really
great.

I tried continuing the calculation using ph.x, this was mostly successful,
however, I got the following error, only when attempting a ph.x calculation
after applying two Hubbard Us to *the same *atom.

     N pseudopotential contains the orbitals:  2S 2P

     Requested Hubbard manifold (2nd) from the input: 0S



%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     Error in routine offset_atom_wfc (2):

     Mismatch between the requested and available manifolds


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


This resulted from the pw.x input:

...

 Gd 157.250 Gd.GGA-PBE-paw-v1.0.UPF

 N  14.0067 N.pbe-kjpaw.UPF

...


HUBBARD {atomic}

U N-2p 5.0

U N-2s 5.0

To be clear, the error above was from running ph.x after a successful pw.x
calculation. The error always referred to Requested Hubbard manifold (2nd) i.e.
always the second one listed in the HUBBARD card, and always had the
requested n=0 i.e 0S rather than 2S.

I'm not sure if ph.x is expected to work with this configuration (i.e. two
Us on the same atom)?

I had tried this in past versions (6.7) using Hubbard_U_back(1) but at the
time got a different error.

Thanks again,

Will Hewett
Postdoctoral researcher
Victoria University of Wellington
New Zealand
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