<html xmlns:o="urn:schemas-microsoft-com:office:office" xmlns:w="urn:schemas-microsoft-com:office:word" xmlns:m="http://schemas.microsoft.com/office/2004/12/omml" xmlns="http://www.w3.org/TR/REC-html40"> <head> <meta http-equiv="Content-Type" content="text/html; charset=utf-8"> <meta name="Generator" content="Microsoft Word 15 (filtered medium)"> <style></style> </head> <body lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div class="WordSection1"> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Hi<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language: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.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">You may try values between 600K and 2000K as ELECTRONIC_TEMPERATURE.<o:p></o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US"><o:p> </o:p></span></p> <p class="MsoNormal"><span lang="EN-US" style="mso-fareast-language:EN-US">Matthias<o:p></o:p></span></p> <p class="MsoNormal"><span style="mso-fareast-language:EN-US"><o:p> </o:p></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">"cp2k@googlegroups.com" <cp2k@googlegroups.com> on behalf of "flancli97@gmail.com" <flancli97@gmail.com><br> <b>Reply to: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Date: </b>Wednesday, 6 April 2022 at 13:42<br> <b>To: </b>"cp2k@googlegroups.com" <cp2k@googlegroups.com><br> <b>Subject: </b>Re: [CP2K:16815] SCF didn't cocnverge<o:p></o:p></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt">Hi Matthias, <o:p></o:p></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></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.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></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?<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">I am sorry that the last message was replied in the wrong place.<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Best regards!<o:p></o:p></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt">Andy<o:p></o:p></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><o:p> </o:p></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><o:p></o:p></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="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US">Hi Andy</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;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">smearing</a>” and possibly also <a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS.html" target="_blank"> k point</a> sampling.</span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US"> </span><o:p></o:p></p> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <span lang="EN-US">Matthias</span><o:p></o:p></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:36.0pt"> <o:p></o:p></p> <div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;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 class="MsoHyperlink">cp...@googlegroups.com</span>" <<span class="MsoHyperlink">cp...@googlegroups.com</span>> on behalf of ce fu <<span class="MsoHyperlink">flan...@gmail.com</span>><br> <b>Reply to: </b>"<span class="MsoHyperlink">cp...@googlegroups.com</span>" <<span class="MsoHyperlink">cp...@googlegroups.com</span>><br> <b>Date: </b>Wednesday, 6 April 2022 at 12:27<br> <b>To: </b>"<span class="MsoHyperlink">cp...@googlegroups.com</span>" <<span class="MsoHyperlink">cp...@googlegroups.com</span>><br> <b>Subject: </b>[CP2K:16813] SCF didn't cocnverge</span><o:p></o:p></p> </div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;mso-margin-bottom-alt:auto;margin-left:72.0pt"> <o:p></o:p></p> </div> <p style="margin-left:72.0pt">Dear CP2K All,<o:p></o:p></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.<o:p></o:p></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.<o:p></o:p></p> <p style="margin-left:72.0pt">Andy<o:p></o:p></p> </div> </div> <div> <div> <p class="MsoNormal" style="mso-margin-top-alt:auto;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 class="MsoHyperlink">cp2k+uns...@googlegroups.com</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"> https://groups.google.com/d/msgid/cp2k/a854367c-a8f8-4e68-8c28-13ad2bd1c3b6n%40googlegroups.com</a>.<o:p></o:p></p> </div> </div> </blockquote> </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="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/36632c46-76fd-413f-8b9c-869a5446f04en%40googlegroups.com?utm_medium=email&utm_source=footer"> https://groups.google.com/d/msgid/cp2k/36632c46-76fd-413f-8b9c-869a5446f04en%40googlegroups.com</a>.<br> <br> <o:p></o:p></p> </div> </body> </html> <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/EB68DC88-254D-4510-B3B2-53EF539D2C58%40psi.ch?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/EB68DC88-254D-4510-B3B2-53EF539D2C58%40psi.ch</a>.<br />