Dear QE users,
I am running a QE job using the QE-v7.1.
In the input, I would like to add the Hubbard U on the 4f orbital of Ce,
So I added following lines using the new QE syntax,
HUBBARD (ortho-atomic)
U Ce-4f 4.5
However, pw.x complains that:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine offset_atom_wfc (1):
The pseudo for Ce does not contain labels for atomic orbitals! Please add
them by hand in the pseudo.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
It is not clear to me how to modify the pseudopotential file and add the labels.
Is there a step by step tutorial for modifying the pseudopotential?
Thank you very much,
Best,
Geng
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