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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