Dear all. Thibault, thank you very much for your help. Just realized that I used the vacuum level in eV, while it should be in Ry, as all output quantities of pp.x are in ATOMIC (RYDBERG) UNITS (unless otherwise explicitly specified). Thanks, Thibault, for pointing this out. Now, with the correct units, the results with and without "assume_isolated=2D" are consistent.
Best regards, Juliana Morbec -- Juliana Morbec, PhD Research Associate - Prof. Kratzer's group University of Duisburg-Essen, Germany https://jmmorbec.wordpress.com/
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