<div><span style="color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px; text-wrap: nowrap;">Dear cp2k users</span></div><span style="color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px; text-wrap: nowrap;"><div><span style="color: rgb(32, 33, 36); font-family: Roboto, Arial, sans-serif; letter-spacing: 0.25px; text-wrap: nowrap;"><br /></span></div>Thank you, Krack Matthias.</span><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap: nowrap;"><br /></span></font></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap: nowrap;">I would like to simulated MOF fragment (188 atoms) because unit cell of this MOF included 2040 atoms.</span></font></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap: nowrap;"><br /></span></font></div><div>The cif file and VASP bu VESTA files of unit cell have been attached below.<font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap: nowrap;"><br /></span></font></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap: nowrap;"><br /></span></font></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap: nowrap;">Is it common to optimize a fairly large unit cell of MOF in this case?</span></font></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap: nowrap;"><br /></span></font></div><div><div><br /></div><div><div>Many thanks,</div><div>K.AK.</div></div></div><div><font color="#202124" face="Roboto, Arial, sans-serif"><span style="letter-spacing: 0.25px; text-wrap: nowrap;"><br /></span></font><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">2023年11月27日月曜日 23:34:09 UTC+9 Krack Matthias:<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 lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt">Hi K.AK<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">The atomic coordinates in your input file does not seem to represent any reasonable MOF structure. Check unit cell and atomic coordinates carefully. I suggest to use the POSCAR(VASP) export of VESTA. Then convert that file to a xyz file by hand or use babel.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">HTH<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">Matthias<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <div> <div></div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-right:0cm;margin-bottom:12.0pt;margin-left:36.0pt"> <b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black">From: </span></b><span style="font-size:12.0pt;font-family:"Aptos",sans-serif;color:black"><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> <b>Date: </b>Monday, 27 November 2023 at 07:50<br> <b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:19581] SCF convergence of PBC<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Dear experts,<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I asked the same question in an earlier email.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Now, I performed MOF structure optimization by cp2k software. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I have performed the calculations under the default periodic conditions of the attached input file.But, SCF did not converge. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I changed OT from default to PRECONDITIONER FULL_SINGLE_INVERSE.<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">The SCF convergence did not change before and after. <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Could you advice me what I should modify in the input file? Should I change the cell structure and how do I modify it?<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">The input and output files have been attached below.<u></u><u></u></span></p> </div> </div> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Many thanks,<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">K.AK.<u></u><u></u></span></p> </div> </div></div></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><div><div><p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">-- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/34092f0e-5c5e-4854-aa89-b21e4a95fdfen%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=ja&q=https://groups.google.com/d/msgid/cp2k/34092f0e-5c5e-4854-aa89-b21e4a95fdfen%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1701182405613000&usg=AOvVaw04pmQBgr5p4d32SXLQIWRY"> https://groups.google.com/d/msgid/cp2k/34092f0e-5c5e-4854-aa89-b21e4a95fdfen%40googlegroups.com</a>.<u></u><u></u></span></p> </div> </div> </div> </div> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/9bd29d26-b712-4b11-9049-0b58f12d17a9n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/9bd29d26-b712-4b11-9049-0b58f12d17a9n%40googlegroups.com</a>.<br />