Dear ..<div><br></div><div>It should be sufficient to define a larger simulation cell.</div><div>Regards</div><div>Marcella<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, February 17, 2022 at 12:32:55 AM UTC+1 n.zaha...@gmail.com wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear All,<br><br>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: <br>*********************************************************************** *** WARNING in pw/ps_wavelet_methods.F:235 :: Density non-zero on the ***<br> *** edges of the unit cell: wrong results in WAVELET solver ***<br>***************************************************************************<br>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. <br>Any insights will be greatly appreciated.<br>I have attached my input file.<br>Thank you so much for your time and help in advance!!<br></blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> 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>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/14816a35-94f5-4609-9480-1a05babcb07an%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/14816a35-94f5-4609-9480-1a05babcb07an%40googlegroups.com</a>.<br />