<html><head></head><body><div class="ydp6361e73yahoo-style-wrap" style="font-family: verdana, helvetica, sans-serif; font-size: 13px;"><div dir="ltr" data-setdir="false">Hi there</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I have cell-optimized a MOF structure (<a href="https://pubs.rsc.org/en/content/articlelanding/2013/ta/c2ta00030j/unauth#!divAbstract" class="">CYCU-3</a>) using cp2k and it converged nicely but the resultant structure looks a little weird, which means the ligands are kind of twisted and I thought that could be the minimum structure. Just to double-check, I used another software CASTEP but that resulted in a reasonable geometry (with respect to the experimental structure). This is not for a comparison between cp2k and CASTEP but I would like to learn where I was wrong in the cp2k input description/model. The input geometry and the cut-off value (925) for both cp2k and CASTEP are the same but CASTEP used PBESol where cp2k used PBE. In both cases, the Hexagonal symmetry was fixed.</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">I know both packages are completely different in various means, especially pseudopotentials and plane waves, etc. </div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Any help would be highly appreciated. </div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">P.S. All the input/output structures and files attached. </div><div><br></div><div><br></div><div dir="ltr" data-setdir="false">-Monu Joy</div><div class="ydp6361e73signature"><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><span><div class="ydp54233f76pasted-link"><div dir="ltr"><div class="ydp230fadf1pasted-link"><div class="ydpa17c8b88pasted-link"><br></div></div></div></div></span></div></div></div></body></html>