Hi, I suggest to use a cif file instead an xyz one for a complex structure, such as a MOF. In your case, you have a poblem with the periodicity of the crystal structure. In the inp, file the cell parameters need to be those reported in the cil file. See attached an inp and a cif files, with which you can try to optimize the structure. Regards, Rabdel <div class="gmail_quote"><div dir="auto" class="gmail_attr">El miércoles, 18 de enero de 2023 a las 10:28:55 UTC+1, jgh escribió: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi most likely your lattice vectors are not correct. I would delete the HEXAGONAL keyword and check the reported lattice vectors. You can also directly input the lattice vectors. regards JH ________________________________________ From: 'Kusum Kumari' via cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Sent: Wednesday, January 18, 2023 6:11 AM To: cp2k Subject: Re: [CP2K:18342] Creating a guess structure for MOF for optimization on CP2K I agree that this might be due to the lattice vectors translations some atom replicating into the same position as the another existing atom. But how can we overcome this, can someone please suggest about the modelling part of MOF for creating a correct guess structure which can get optimized on CP2K. It would be a great help! Regards Kusum On Tuesday, January 17, 2023 at 9:59:19 PM UTC+5:30 <a href data-email-masked rel="nofollow">anton.s.l...@gmail.com</a> wrote: Hi, probably you've got the same issue: <a href="https://groups.google.com/g/cp2k/c/N9PCXBoL8ao/m/ahOJfQjsCQAJ" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=es&q=https://groups.google.com/g/cp2k/c/N9PCXBoL8ao/m/ahOJfQjsCQAJ&source=gmail&ust=1674388643896000&usg=AOvVaw3PpfuMg2OfokXAZNyLDzij">https://groups.google.com/g/cp2k/c/N9PCXBoL8ao/m/ahOJfQjsCQAJ</a> Yours, Anton 17.01.2023 17:14, 'Kusum Kumari' via cp2k пише: Hi all, I am actually a new user to CP2K software, i just wanted to optimize the NU-1000 mof on CP2K, i have used material studio to create my guess structure however, after submitting job ,it gives following error: GEOMETRY wrong or EMAX_SPLINE too small! I am attaching my input file, kindly suggest.Thanks in advance. 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