<div dir="ltr">I've just done these type of computations with metals and I didn't have any issues.</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, May 18, 2021 at 9:00 AM <a href="mailto:cp...@gmail.com">cp...@gmail.com</a> <<a href="mailto:cpash...@gmail.com">cpash...@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Okay, thank you! I'll give it a try and post updates if it does not. Have you had any issues with particular materials - say metals vs semiconductors?<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, May 17, 2021 at 6:16:11 PM UTC+2 ASSIDUO Network wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr">Matt is correct, I have done a few dipole correction calculations and it only seems to work once you use a converged non-dipole correction structure.</div><br><div class="gmail_quote"></div><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, May 17, 2021 at 5:47 PM Matt W <<a rel="nofollow">mat...@gmail.com</a>> wrote:<br></div></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">Only comment is to always start from a converged calculation without the correction applied.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, May 17, 2021 at 2:36:20 PM UTC+1 <a rel="nofollow">cp...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello,<div><br></div><div>I have been attempting to calculate a few thin films between 1nm and 5nm in thickness but I often get moments during the optimization cycles where the dipole correction that I enforce aborts the calculation.</div><div><br></div><div>I find this incredibly odd given that the amount of vacuum to offset this error I have recently applied is 50 A.</div><div><br></div><div>My current compilation where I have discovered this issue is cp2k 6.1, and I have encountered this across a few materials.</div><div><br></div><div>Any ideas on how to solve these issues? I can provide more details upon request.</div><div><br></div><div>Christopher</div></blockquote></div>
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