<div dir="auto">I see, Thank you!!</div><div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sun, May 16, 2021 at 9:07 PM Krack Matthias (PSI) <<a href="mailto:matthi...@psi.ch">matthi...@psi.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"> <div lang="EN-US" link="blue" vlink="purple"> <div class="m_1576006728478526869WordSection1"> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">I guess you have been using DFT-PBE as level of theory for fcc Cu. In that case, a deviation of only 0.03 A for the relaxed lattice constant compared to experiment seems to me acceptable. DFT-GGA is known to give often too large lattice constants.<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">M.<u></u><u></u></span></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p> <div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"></div></div></div><div lang="EN-US" link="blue" vlink="purple"><div class="m_1576006728478526869WordSection1"><div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"> <div> <div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> <b>Im Auftrag von </b>Hasan Al-Mahayni<br> <b>Gesendet:</b> Sonntag, 16. Mai 2021 18:54<br> <b>An:</b> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a><br> <b>Betreff:</b> Re: [CP2K:15386] Unreasonable CELL_OPT result obtained for TiO2<u></u><u></u></span></p> </div> </div> <p class="MsoNormal"><u></u> <u></u></p> <div> <div> <p class="MsoNormal">Hi,<u></u><u></u></p> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> </div> <div> <p class="MsoNormal">I’m gonna jump in if you don’t mind. I am trying to do cell optimization of fcc copper. I used k points and got 3.65A which is different from the 3.62 that was expected. I was wondering for your latter option (using a large simulation cell) , would Run CELL_OPT or GEO_OPT?<u></u><u></u></p> </div> </div> <div> <p class="MsoNormal"><u></u> <u></u></p> <div> <div> <p class="MsoNormal">On Sun, May 16, 2021 at 8:46 PM Krack Matthias (PSI) <<a href="mailto:matthi...@psi.ch" target="_blank">matthi...@psi.ch</a>> wrote:<u></u><u></u></p> </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi Yike</span><u></u><u></u></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span><u></u><u></u></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Your simulation cell is small and you use no k point sampling. Either you use k point sampling or you enlarge your simulation cell to at least a cell edge length of 12 A in each direction. I suggest the latter option for CP2K. Furthermore, you could reduce EPS_DEFAULT to 1.0E-12 and increase REL_CUTOFF to 60.</span><u></u><u></u></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span><u></u><u></u></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">HTH</span><u></u><u></u></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span><u></u><u></u></p> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias</span><u></u><u></u></p> </div> </div> <div> <div> <p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"> </span><u></u><u></u></p> <div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"> <div> <div style="border:none;border-top:solid #e1e1e1 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal"><b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif">Von:</span></b><span lang="DE" style="font-size:11.0pt;font-family:"Calibri",sans-serif"> <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a> <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>> <b>Im Auftrag von </b>Yike Huang<br> <b>Gesendet:</b> Sonntag, 16. Mai 2021 18:23<br> <b>An:</b> cp2k <<a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>><br> <b>Betreff:</b> [CP2K:15385] Unreasonable CELL_OPT result obtained for TiO2</span><u></u><u></u></p> </div> </div> <p class="MsoNormal"> <u></u><u></u></p> <p class="MsoNormal">Hello, cp2k developers and users,<u></u><u></u></p> <div> <p class="MsoNormal"> <u></u><u></u></p> <div> <p class="MsoNormal">I try to optimize primitive cell of rutile TiO2 by running CELL_OPT calculation at PBE+U(presently set to 0 eV)/DZVP level, but I find cell parameters deviate from experimental values quite quickly during calculation.<u></u><u></u></p> </div> <div> <p class="MsoNormal">I have tried changing STRESS_TENSOR to both NUMERICAL and ANALYTICAL but it does not help, I also think it may be not the reason why I get this kind of strange result.<u></u><u></u></p> </div> <div> <p class="MsoNormal">I attach my input script and CIF file below, are there any parameters in input script I forget?<u></u><u></u></p> </div> <div> <p class="MsoNormal">In addition, anatase TiO2 CELL_OPT task also has such problem, but I remember that primitive cell of Co3O4 can be successfully optimized.<u></u><u></u></p> </div> <div> <p class="MsoNormal"> <u></u><u></u></p> </div> <div> <p class="MsoNormal">Thanks in advance.<u></u><u></u></p> </div> </div> <div> <p class="MsoNormal"> <u></u><u></u></p> </div> <div> <p class="MsoNormal">Yike Huang<u></u><u></u></p> </div> <p class="MsoNormal">-- <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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/11f85e5a-b3f6-45b2-b164-11f12644f358n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/11f85e5a-b3f6-45b2-b164-11f12644f358n%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </div> <p class="MsoNormal">-- <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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/b6c6bd92f59a4a41b1155ab00ac8bfc4%40psi.ch?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/b6c6bd92f59a4a41b1155ab00ac8bfc4%40psi.ch</a>.<u></u><u></u></p> </blockquote> </div> </div> </div></div></div><div lang="EN-US" link="blue" vlink="purple"><div class="m_1576006728478526869WordSection1"><div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"><p class="MsoNormal"></p></div></div></div><div lang="EN-US" link="blue" vlink="purple"><div class="m_1576006728478526869WordSection1"><div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"><p class="MsoNormal">-- <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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br></p></div></div></div><div lang="EN-US" link="blue" vlink="purple"><div class="m_1576006728478526869WordSection1"><div style="border:none;border-left:solid blue 1.5pt;padding:0cm 0cm 0cm 4.0pt"><p class="MsoNormal"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAECRhQz-SYS1NPxvZ_D5F40dOxKD84M%3DDE37m_sGs0-285Amzg%40mail.gmail.com?utm_medium=email&utm_source=footer" target="_blank"> https://groups.google.com/d/msgid/cp2k/CAECRhQz-SYS1NPxvZ_D5F40dOxKD84M%3DDE37m_sGs0-285Amzg%40mail.gmail.com</a>.<u></u><u></u></p> </div> </div> </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:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/aebdfa971c58464cb9595f9b255d765c%40psi.ch?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/aebdfa971c58464cb9595f9b255d765c%40psi.ch</a>.<br> </blockquote></div></div>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Hasan Al-Mahayni</div></div>