Dear Martin,<div><br></div><div>Thanks for your suggestion.</div><div>But what I want to do here actually is just do a single point non-sc calculation. Because this geometry is extracted from P doped system and I want to calculate the charge density difference so I need to obtain the charge density cube files seperately for both Si and P extracted from P doped Si.</div><div><br></div><div>Best,</div><div>Hongyang<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年12月3日星期五 UTC+11 23:32:24<konop...@gmail.com> 写道：<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"><div dir="ltr"><div>Dear Hongyang,</div><div><br></div><div>One reason of convergence difficulties may be the geometry that is far from a relaxed one. In such cases I try to set a very loose SCF criterion (in the initial stage of the relaxation). After some number of geometry steps, I tighten the SCF criterion. </div><div><br></div><div>Best regards</div><div>Martin.<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">pi 3. 12. 2021 o 1:25 <a href data-email-masked rel="nofollow">ma455...@gmail.com</a> <<a href data-email-masked rel="nofollow">ma455...@gmail.com</a>> napísal(a):<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"></blockquote></div><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hi all,<div><br></div><div>I'm new in using CP2K.</div><div>I'm currently calculating pure silicon with one vacancy, but the SCF calcualtion is very hard to converge. Could you please provide me some suggestions on improving this issue?</div><div><br></div><div>Best,</div><div>Hongyang</div>

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