<html><head></head><body><div class="ydpa3313070yahoo-style-wrap" style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><div><div dir="ltr" data-setdir="false">Thanks, Marcella, for the suggestions. I just increased the Z direction by <span>MULTIPLE_UNIT_CELL 1 1 2. Albeit it's not yet converged, the intermediate geometries are reasonable (no twisting so far). </span></div><div dir="ltr" data-setdir="false"><span><br></span></div><div dir="ltr" data-setdir="false"><span>By the way, I wanted to try PBESol as well but it ended up getting an error "<span>invalid value for enumeration:PBESol</span>" and when I checked the manual, I haven't seen PBESol so I am wondering where I am wrong in the input...</span></div><div dir="ltr" data-setdir="false"><span><br></span></div><div dir="ltr" data-setdir="false"><span>Thanks in advance!</span></div><div dir="ltr" data-setdir="false"><span><br></span></div><div dir="ltr" data-setdir="false"><span><img title="Inline image" alt="Inline image" src="cid:cb900abc-a62a-39...@yahoo.com" class="yahoo-inline-image" draggable="false" style="max-width: 800px; width: 100%;" data-id="<cb900abc-a62a-397b...@yahoo.com>"><br></span></div><div dir="ltr" data-setdir="false">-Monu</div><div class="ydpa3313070signature"><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>
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On Tuesday, 12 January, 2021, 04:03:52 am GMT-5, Marcella Iannuzzi <mar...@gmail.com> wrote:
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<div><div id="yiv4483836327"><div>Dear Monu Joy<div><br clear="none"></div><div>Your input seems OK. </div><div>It might be an issue of the functional or of the pseudo potentials. Have you tried PBESol with cp2k?</div><div>Things that I would test are : increasing the PW cutoff, increasing the system size in z, the basis sets, and maybe also another vdw. <br clear="none"></div><div><br clear="none"></div><div>Kind regards</div><div>Marcella</div><div><br clear="none"></div><div class="yiv4483836327yqt4404838583" id="yiv4483836327yqt48347"><div class="yiv4483836327gmail_quote"><div class="yiv4483836327gmail_attr">On Friday, January 8, 2021 at 3:21:50 AM UTC+1 Monu Joy wrote:<br clear="none"></div><blockquote class="yiv4483836327gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204, 204, 204);padding-left:1ex;"><div><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><div dir="ltr">Hi there</div><div dir="ltr"><br clear="none"></div><div dir="ltr">I have cell-optimized a MOF structure (<a rel="nofollow noopener noreferrer" shape="rect" target="_blank" href="https://pubs.rsc.org/en/content/articlelanding/2013/ta/c2ta00030j/unauth#!divAbstract">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"><br clear="none"></div><div dir="ltr">I know both packages are completely different in various means, especially pseudopotentials and plane waves, etc. </div><div dir="ltr"><br clear="none"></div><div dir="ltr">Any help would be highly appreciated. </div><div dir="ltr"><br clear="none"></div><div dir="ltr">P.S. All the input/output structures and files attached. </div><div><br clear="none"></div><div><br clear="none"></div><div dir="ltr">-Monu Joy</div><div><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><span></span><div><div dir="ltr"><div><div><br clear="none"></div></div></div></div></div></div></div></div></blockquote></div></div>
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