<div dir="ltr">Dear CP2K users and developers, I am trying to run a charge constrained MD, setting up the constraint on the difference of charge between two groups of atoms. What I am observing,independently from the parameter STRENGHT, is that, while the inner SCF converges, the outer does not. The non-convergence of the outer SCF occurs even for the calculation of the ET_COUPLING element. I attach here the two input files (one for the MD, the other for the COUPLING). Is there something wrong? Thank you very much for your help. Kind regards, Marta </div>