[QE-users] How to add Hubbard U manifold labels to a PP?

[Christoph Wolf]

Dear All,

I am trying the new (QE 7.1) Hubbard U implementation and I am struggling
with a pseudopotential that seems to have a format mismatch because it
complains:

Error in routine offset_atom_wfc (1):
The pseudo for Gd  does not contain labels for atomic orbitals! Please add
them by hand in the pseudo.


The Gd pseudo is from the "RE Wentzcovitch" set of pseudopotentials (PAW
PPs: https://arxiv.org/abs/1408.0863 )

It is true that their header looks very different from the PSLibrary ones,
but after trying to figure out how to insert the labels for quite some time
I still don't really understand how that works.

Is  it sufficient to label the WFCs in the PP with an label="5D", for
example in the lines that look like this:

<PP_PSWFC.6 type="real" size="  1110" l="2" columns="3">

change them to:

 <PP_PSWFC.1 type="real" size="  1110" l="0" columns="3" index="1"
label="5S">
 <PP_PSWFC.2 type="real" size="  1110" l="0" columns="3"  index="2"
label="6S">
 <PP_PSWFC.3 type="real" size="  1110" l="1" columns="3"  index="3"
label="5P">
 <PP_PSWFC.4 type="real" size="  1110" l="1" columns="3"  index="4"
label="5P">
 <PP_PSWFC.5 type="real" size="  1110" l="2" columns="3"  index="5"
label="5D">
 <PP_PSWFC.6 type="real" size="  1110" l="2" columns="3"  index="6"
label="5D">
 <PP_PSWFC.7 type="real" size="  1110" l="3" columns="3"  index="7"
label="4F">
 <PP_PSWFC.8 type="real" size="  1110" l="3" columns="3" index="8"
label="4F">

Because that still leads to the error I got in the beginning.

Any help is much appreciated!

Chris

-- 
Group Leader "Theory of Quantum Systems at Surfaces"
IBS Center for Quantum Nanoscience
Seoul, South Korea
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