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<p class="MsoNormal"><span style="mso-fareast-language:EN-US">Hi<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">You could try a larger smearing value. 300 K correspond to roughly 0.026 eV only. I guess you are using a larger ISMEAR value with VASP.<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">HTH<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>
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<p class="MsoNormal" style="margin-left:35.4pt"><b>Von:</b> cp...@googlegroups.com <...@googlegroups.com>
<b>Im Auftrag von </b>Ohaya lawrence<br>
<b>Gesendet:</b> Montag, 14. Dezember 2020 03:12<br>
<b>An:</b> cp2k <...@googlegroups.com><br>
<b>Betreff:</b> [CP2K:14388] Struggling with getting converge for Zr(110) optimisation<o:p></o:p></p>
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<p class="MsoNormal" style="margin-left:35.4pt"><o:p> </o:p></p>
<p class="MsoNormal" style="margin-left:35.4pt">Hello everyone, I'm a green hand of CP2K. I try to compare the speed of CP2K and Vasp with Zr(110) optimization. But I fail to get converge for Zr(110) optimization after 11 hours-running. Here are my input
and output files. I want to know why the same system in CP2K is so slow (compare with 2 hours-running in Vasp) and how to get a faster calculation in CP2K. <o:p></o:p></p>
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