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<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language: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.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">HTH<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></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">"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Date: </b>Thursday, 15 September 2022 at 10:22<br>
<b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br>
<b>Subject: </b>[CP2K:17685] Unphysical structure upon optimisation with SCAN and RVV10<o:p></o:p></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Dear all,<o:p></o:p></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.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></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.<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:36.0pt">Thank you!<o:p></o:p></p>
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