<div dir="ltr">Thanks Matt,<div>Best wishes</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, 6 May 2021 at 16:15, Matt W <<a href="mailto:mattwa...@gmail.com">mattwa...@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">No.<div><br></div><div>What you can do is set a use a CELL_REF</div><div><a href="https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL/CELL_REF.html" target="_blank">https://manual.cp2k.org/cp2k-8_1-branch/CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL/CELL_REF.html</a></div><div>to fix the plane wave basis whilst doing a cell_opt. If you set this 10-20% bigger than your expected cell dimensions you should get a fairly unbiased optimisation.</div><div>Matt<br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, May 6, 2021 at 9:17:30 AM UTC+1 <a href="mailto:iva...@gmail.com" target="_blank">iva...@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">Dear CP2K community,<div><br></div><div>Is it possible to optimise a simulation cell for a bulk system by changing the angles (shape) of the cell while keeping the cell volume fixed?</div><div><br></div><div>Thanks a lot.</div></blockquote></div>

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