<div>Hey Matthias,</div><div>Thanks a lot for your fast reply. I will try again with the missing correlation part.</div><div>Best,</div><div>Miriam<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">Le jeudi 15 septembre 2022 à 10:36:09 UTC+2, Matthias Krack a écrit :<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
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<p class="MsoNormal"><span lang="DE-CH">Hi<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">you specify in your input file only an exchange part as &MGGA_X_SCAN for the XC functional, but a corresponding correlation part like &MGGA_C_SCAN or &MGGA_C_SCAN_RVV10 is missing.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">HTH<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Matthias<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Reply to: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Date: </b>Thursday, 15 September 2022 at 10:22<br>
<b>To: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:17685] Unphysical structure upon optimisation with SCAN and RVV10<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear all,<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">I performed a Cell-Optimization of an experimental Metal-Organic Framework. Using PBE and GrimmeD3 dispersion functional, I got an optimized cif, where the XRD pattern agrees well with experiments and the structure
looks fine. I wanted to do a systematic studies to test different functionals. When I optimised the structure using the SCAN and RVV10 functional, the resulting system seems to be under a lot of strain and the diffraction pattern doesn't agree with the experiments
anymore. I attach my input, output and cif for the scan run and the optimised structure with the PBE functional.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Does anyone have an idea what went wrong here/what tests I can perform?<br>
I was thinking it might be a problem with my SCF, so doing a convergence test or maybe a test in the basis or grid.<u></u><u></u></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thank you!<u></u><u></u></p>
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