I agree that this might be due to the lattice vectors translations some atom<br />replicating into the same position as the another existing atom.<div><b>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.</b></div><div>It would be a great help!<br /><br />Regards </div><div>Kusum<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, January 17, 2023 at 9:59:19 PM UTC+5:30 anton.s.l...@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;">
<div>
<p>Hi,</p>
<p>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=en&q=https://groups.google.com/g/cp2k/c/N9PCXBoL8ao/m/ahOJfQjsCQAJ&source=gmail&ust=1674104838970000&usg=AOvVaw3kz_IlEPXsEmh1kwEpk5L_">https://groups.google.com/g/cp2k/c/N9PCXBoL8ao/m/ahOJfQjsCQAJ</a></p>
<p>Yours,</p>
<p>Anton<br>
</p>
<div>17.01.2023 17:14, 'Kusum Kumari' via
cp2k пише:<br>
</div>
<blockquote type="cite"></blockquote></div><div><blockquote type="cite">
Hi all,
<div>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:</div>
<div><br>
</div>
<div> GEOMETRY wrong or EMAX_SPLINE too small! <br>
</div>
<div><br>
</div>
<div>I am attaching my input file, kindly suggest.Thanks in
advance.</div>
<div><br>
</div>
<div><br>
</div>
<br>
</blockquote></div><div><blockquote type="cite"><span>
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