Thank you for your helps, Anton Lytvynenko and Jürg Hutter.<br /><br /><br />Following your advices, I have reviewed the calculation conditions. I have created a new input file, and Could you please verify this?<div><br /></div><div> I would proceed with the calculation under these conditions. Now, the calculation time is approximately 120 s per step.<br /><br />Also, this is a general question, but what should I do if the calculation does not converge in the periodic boundary calculation?</div><div><br /></div><div><br /></div><div>Many thanks,</div><div><br /></div><div>K.AK<br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">2023年11月23日木曜日 22:07:19 UTC+9 Jürg Hutter:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi
<br>
<br>a few general remarks:
<br>
<br>For the use of hybrid functionals in PBC, you should use an interaction
<br>potential with a cutoff (6 Angstrom should be ok).
<br>
<br>Make sure that you have enough memory to keep the integrals in core
<br>(print HF_INFO, set MEMORY).
<br>
<br>EPS_SCHWARZ can most likely be set to 1.E-08.
<br>
<br>Restart from a GGA wavefunction and set SCREEN_ON_INITIAL_P true.
<br>
<br>EPS_DEFAULT 1.E-10 is most likely good enough.
<br>
<br>Don't set EPS_FIT and EPS_PGF_ORB, defaults will be good enough.
<br>Ignore the HFX warning about occupation or follow advice in comment.
<br>
<br>REL_CUTOFF should be 60
<br>
<br>GAPW with 6-31G basis might not be a good choice. Consider GPW/MOLOPT basis sets. In the latter case use ADMM!
<br>
<br>For MOFs I would advice to use vdW corrections.
<br>
<br>I don't know what the reason behind the fixed K atom is. But this will cause
<br>convergence problems in the geometry optimization. It might also
<br>interfere with CENTER_COORDINATES (why use it for a periodic system?).
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>From: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of K.AK <<a href data-email-masked rel="nofollow">kosh...@gmail.com</a>>
<br>Sent: Thursday, November 23, 2023 10:10 AM
<br>To: cp2k
<br>Subject: [CP2K:19549] MOF optimization
<br>
<br>Dear experts,
<br>
<br>I try to optimize MOF structure by performing periodic DFT calculations.
<br>
<br>I have performed the calculations under the periodic conditions of the attached input file.
<br>
<br>But, the computation time is very long and the convergence is not good.
<br>
<br>Please advise about the cp2k simulation method and input file.
<br>
<br>The input files have been attached below.
<br>
<br>
<br>Many thanks,
<br>K.AK
<br>
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