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<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Hi<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Check
</span><span lang="DE-CH" style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><a href="https://groups.google.com/g/cp2k/c/yiWz3DmrnAE"><span lang="EN-US">this discussion</span></a></span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">
from yesterday.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D">Matthias<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1F497D"><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>Cheng Qian<br>
<b>Gesendet:</b> Montag, 17. Mai 2021 17:12<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> [CP2K:15402] how to calculate the iron<o:p></o:p></span></p>
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<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Hello,<o:p></o:p></p>
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<p class="MsoNormal"> I have some problems when I use cp2k to optimize the bcc iron lattice. The lattice I got is the 2.648 A<span style="font-family:"MS Gothic"">，</span>which is quite different with 2.866A obtain by VASP<span style="font-family:"MS Gothic"">。</span>
I do not know whether I do the right calculation. Here I submit my input and output files. Thank you and looking for your kindly reply.<o:p></o:p></p>
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