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<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Hi Brian<o:p></o:p></span></p>
<p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Indeed, the lattice constant of Cu is about 3.61A, but, as far as I know, Cu has a fcc and not a diamond structure.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-GB" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><b>Von:</b> cp...@googlegroups.com <...@googlegroups.com> <b>
Im Auftrag von </b>Brian Day<br>
<b>Gesendet:</b> Freitag, 5. April 2019 22:04<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> Re: [CP2K:11546] Lattice Constant Optimization<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">Upon deleting the multiple unit cell line, I still see the same behavior, albeit with slightly shifted energies. The updated input file is attached. Any thoughts?<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"> Cu - PBE<o:p></o:p></p>
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<p class="MsoNormal">3.50 -380.74710511332722<o:p></o:p></p>
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<p class="MsoNormal">3.55 -381.21046655400443<o:p></o:p></p>
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<p class="MsoNormal">3.60 -381.62830854872220<o:p></o:p></p>
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<p class="MsoNormal">3.65 -382.00504077482100<o:p></o:p></p>
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<p class="MsoNormal">3.70 -382.34485794111555<o:p></o:p></p>
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<p class="MsoNormal">3.75 -382.64897897633034<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">N.B. The lattice constant of Cu is around 3.60.<o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal">-Brian<o:p></o:p></p>
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