Hi<div><br></div><div>I know what to do, okay</div><div><br></div><div>Thanks for your patient help<br><br></div><div>Andy</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2022年4月7日星期四 UTC+8 00:32:40<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;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="EN-US">Hi<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">ALPHA is the mixing fraction of the new density with the old one from the previous iteration step, i.e. ALPHA=0.2 will mix 20% of the new with 80% of the old density.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US">You may try values between 600K and 2000K as ELECTRONIC_TEMPERATURE.<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> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <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 "<a href data-email-masked rel="nofollow">flan...@gmail.com</a>" <<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 13:42<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>Re: [CP2K:16815] SCF didn't cocnverge<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">Hi Matthias, <u></u><u></u></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I am very glad to receive your reply. Now it is running ,and to see the first SCF result.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">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?<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I am sorry that the last message was replied in the wrong place.<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Best regards!<u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Andy<u></u><u></u></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><u></u> <u></u></p> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span lang="EN-GB" style="font-family:"MS Gothic"">在</span>2022<span lang="EN-GB" style="font-family:"MS Gothic"">年</span>4<span lang="EN-GB" style="font-family:"MS Gothic"">月</span>6<span lang="EN-GB" style="font-family:"MS Gothic"">日星期三</span> UTC+8 18:48:27<Matthias Krack> <span lang="EN-GB" style="font-family:"MS Gothic""> 写道：</span><u></u><u></u></p> </div> <blockquote style="border:none;border-left:solid #cccccc 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm"> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">Hi Andy</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <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=1649383794019000&usg=AOvVaw2g9ck01bIX600N1K9Px-fk">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=1649383794019000&usg=AOvVaw1KZs8PGZOxmRqEusYjCL6c"> k point</a> sampling.</span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US"> </span><u></u><u></u></p> <p class="MsoNormal" style="margin-left:36.0pt"> <span lang="EN-US">Matthias</span><u></u><u></u></p> </div> </div> <div> <div> <p class="MsoNormal" style="margin-left:36.0pt"> <u></u><u></u></p> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="margin-left:72.0pt"> <b><span style="font-size:12.0pt;color:black">From: </span></b><span style="font-size:12.0pt;color:black">"<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>" <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>> on behalf of ce fu <<span><a href data-email-masked rel="nofollow">flan...@gmail.com</a></span>><br> <b>Reply to: </b>"<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>" <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Date: </b>Wednesday, 6 April 2022 at 12:27<br> <b>To: </b>"<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>" <<span><a href data-email-masked rel="nofollow">cp...@googlegroups.com</a></span>><br> <b>Subject: </b>[CP2K:16813] SCF didn't cocnverge</span><u></u><u></u></p> </div> <div> <p class="MsoNormal" style="margin-left:72.0pt"> <u></u><u></u></p> </div> <p style="margin-left:72.0pt">Dear CP2K All,<u></u><u></u></p> <p style="margin-left:72.0pt"> 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:72.0pt"> 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:72.0pt">Andy<u></u><u></u></p> </div> </div> <div> <div> <p class="MsoNormal" style="margin-bottom:12.0pt;margin-left:72.0pt"> -- <br> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <span><a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a></span>.<br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/a854367c-a8f8-4e68-8c28-13ad2bd1c3b6n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/a854367c-a8f8-4e68-8c28-13ad2bd1c3b6n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1649383794019000&usg=AOvVaw0Sg5v1jm5gV6IbyAmIcBWr"> https://groups.google.com/d/msgid/cp2k/a854367c-a8f8-4e68-8c28-13ad2bd1c3b6n%40googlegroups.com</a>.<u></u><u></u></p> </div> </div> </blockquote> </div> </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> You received this message because you are subscribed to the Google Groups "cp2k" group.<br> To unsubscribe from this group and stop receiving emails from it, send an email to <a href data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>.<br></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"> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/36632c46-76fd-413f-8b9c-869a5446f04en%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/36632c46-76fd-413f-8b9c-869a5446f04en%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1649383794019000&usg=AOvVaw2dT1NtY4O9MXBB-DuN41Ll"> https://groups.google.com/d/msgid/cp2k/36632c46-76fd-413f-8b9c-869a5446f04en%40googlegroups.com</a>.<br> <br> <u></u><u></u></p> </div> </div> </blockquote></div> <p></p> -- <br /> You received this message because you are subscribed to the Google Groups "cp2k" group.<br /> To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>.<br /> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f0cd0f5c-b1a8-4f62-8fe5-664feec34009n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/f0cd0f5c-b1a8-4f62-8fe5-664feec34009n%40googlegroups.com</a>.<br />