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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Yes. GEO_OPT relaxes only the atomic positions while the cell parameters are kept fixed. CELL_OPT relaxes both concurrently.<o:p></o:p></span></p>
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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">M.<o:p></o:p></span></p>
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<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"> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>sumit agrawal<br>
<b>Gesendet:</b> Donnerstag, 13. Mai 2021 10:05<br>
<b>An:</b> cp...@googlegroups.com<br>
<b>Betreff:</b> [CP2K:15350] GEO_OPT and CELL_OPT difference<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Hi everyone,<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">What is the difference between RUN TYPE: GEO_OPT and CELL_OPT ? Since both are doing optimization. <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Can we do GEO_OPT for crystal lattice ?<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Thanks,<o:p></o:p></p>
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<p class="MsoNormal">Sumit<o:p></o:p></p>
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