What would be the complications in doing something like that? From a simplistic view, since it's periodic, the small unit cell wavefunction should also be periodic?<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, September 13, 2022 at 8:38:11 AM UTC-4 mattwa...@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;">No that is not possible within cp2k.<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, 12 September 2022 at 19:33:53 UTC+1 <a href data-email-masked rel="nofollow">mdsimula...@gmail.com</a> 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">Hello,<div><br></div><div>Is it possible to converge an SCF for a small unit cell and then use that as the guess for a supercell?</div><div><br></div><div>Thanks,</div><div>Frank</div></blockquote></div></blockquote></div>

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