I am trying to calculate DFT-derived charges for a MOF structure and have encountered a question that I cannot find the answer to. Any help would be appreciated! I am using CP2K with the parameters taken from this paper: https://pubs.acs.org/doi/10.1021/acscentsci.9b00619 The final electron density comes up short of the total number of valence electrons, ~690 vs 732, see below, which prevent…