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

[Iurii TIMROV]

Dear Chris,


The atomic labels must be added in "PP_CHI".


In the future versions of the pseudopotentials generated using the ATOMPAW code the atomic labels will be already added (so no need to add them by hand).


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Christoph Wolf <wolf.christoph at qns.science>
Sent: Wednesday, October 5, 2022 4:51:32 PM
To: Quantum Espresso users Forum
Subject: [QE-users] How to add Hubbard U manifold labels to a PP?

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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