Hi Matthias. <div><br></div><div>Thanks for your warm reply. I will have a try tomorrow. <div><br></div><div>Cheng Qian<br><br></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2021年5月18日星期二 UTC+9 上午12:27:10<Matthias Krack> 写道：<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 style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Hi<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></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" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/g/cp2k/c/yiWz3DmrnAE&source=gmail&ust=1621352120233000&usg=AFQjCNFj16xXZxxQDoJ4wDO41uD_MxoLeg"><span lang="EN-US">this discussion</span></a></span><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">
 from yesterday.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d">Matthias<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt;font-family:"Calibri",sans-serif;color:#1f497d"><u></u> <u></u></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"> <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>>
<b>Im Auftrag von </b>Cheng Qian<br>
<b>Gesendet:</b> Montag, 17. Mai 2021 17:12<br>
<b>An:</b> cp2k <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>><br>
<b>Betreff:</b> [CP2K:15402] how to calculate the iron<u></u><u></u></span></p>
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<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal">Hello,<u></u><u></u></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.<u></u><u></u></p>
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