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Lumo index not matching initial number of electrons in spin channel 1/2 #208

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cpignedoli opened this issue Feb 29, 2024 · 0 comments

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cpignedoli commented Feb 29, 2024

I do not understand this and looks like a potential bug.
Can anyone provide me with an example calculation?

aiida-cp2k/aiida_cp2k/parsers/__init__.py

Line 225 in 01564a7

if (lumo_spin1_idx > len(result_dict["eigen_spin1_au"]) - 1) or (

cpignedoli added the question label

cpignedoli assigned yakutovicha

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