Hi Matthias, <div><br></div><div>I am very glad to receive your reply. Now it is running ,and to see the first SCF result.<br></div><div><br></div><div>I have a question about &MIXING and &SMEAR sections , what does ALPHA parameter and ELECTRONIC_TEMPERATURE mean? I want to know what  will be  controlled by this parameter?</div><div><br></div><div>I am sorry that the last message was replied in the wrong place.<br></div><div>Best regards!</div><div>Andy</div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年4月6日星期三 UTC+8 18:48:27<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 lang="EN-US">Hi Andy<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">For metallic systems (no band gap), you need to apply “<a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/SMEAR.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/SMEAR.html&source=gmail&ust=1649329825674000&usg=AOvVaw2kdI9Moz1qtCB0yzEZ-1iG">smearing</a>” and possibly also
<a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html&source=gmail&ust=1649329825674000&usg=AOvVaw1u57cMqAc8xSPklVAZkHqQ">
k point</a> sampling.<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="EN-US"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US">Matthias<u></u><u></u></span></p></div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div>
<p class="MsoNormal"><span><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><b><span style="font-size:12.0pt;color:black">From:
</span></b><span style="font-size:12.0pt;color:black">"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of ce fu <<a href data-email-masked rel="nofollow">flan...@gmail.com</a>><br>
<b>Reply to: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Date: </b>Wednesday, 6 April 2022 at 12:27<br>
<b>To: </b>"<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:16813] SCF didn't cocnverge<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p>
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<p style="margin-left:36.0pt">Dear CP2K All,<u></u><u></u></p>
<p style="margin-left:36.0pt">      Recently, I used CP2K to calculating a alloy structure. I had download a .cif file from materials project, and then to added a CO molecule, it couldn’t to converge. I have tried to decrease ALPHA value from 0.4 to 0.05 and
 increase cutoff value, unfortunately, that seem dose not work.<u></u><u></u></p>
<p style="margin-left:36.0pt">       So, I need some help to fix this problem ,to be a toddler ,I hope some expert can tell me what should I do or learn . I will be very glad for any response.<u></u><u></u></p>
<p style="margin-left:36.0pt">Andy<u></u><u></u></p>
</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div><p class="MsoNormal" style="margin-left:36.0pt">-- <br>
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