Dear All, I am trying to optimize a kind of organic polymer named PEDOT in cp2k and comparing the results with gaussian calculations. I already optimized the C2H4 in cp2k and the results are well matched with Gaussian. To do this, I tried my best to follow the computational methods in the conversation "How to optimized dimer or higher cluster in cp2k". But when I do the same for PEDOT the SCF does not converge and I am getting the error: *********************************************************************** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** *************************************************************************** Can someone help me with this error? I do not really know how to decide the parameters for the Poisson solver, EPS_SCF, EPS_DEFAULT, EPS_FIT. Any insights will be greatly appreciated. I have attached my input file. Thank you so much for your time and help in advance!! -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f16cc403-8e0d-40f9-9c96-5194de2c1b0en%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f16cc403-8e0d-40f9-9c96-5194de2c1b0en%40googlegroups.com</a>.