<div>Hello cp2k community, </div><div><br /></div><div>I want to calculate the RESP charges of a structure respecting periodic boundaries in a solvent of epsilon=8. For that I want to do a geometric optimization using the implicit solvent model. However, after some outer SCF iterations I get the following:<br /><br />*** WARNING in qs_sccs.F:458 :: The system (solute) has a non-negligible ***<br /> *** charge of +.000002. It is recommended to use non-periodic boundary ***<br /> *** conditions (PERIODIC none) combined with an appropriate Poisson ***<br /> *** solver (POISSON_SOLVER MT or analytic)</div><div> </div><div>This charge deviation propagates until the end where I have a charge of 73! </div><div>I attached input and output file. I do not understand why suddenly I have a leftover charge, which then goes wild. Is it not possible to use SCCS in periodic systems?</div><div><br /></div><div>Cheers, </div><div>Andreas</div><div><br /></div><div><br /></div>
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