<html><head><meta http-equiv='Content-Type' content='text/html; charset=UTF-8'></head><body style=line-height: 1.5;font-family: "微软雅黑"><div style="font-family: 微软雅黑;"><div>Thank you, Marcella. I will try it .</div><div>Best regards </div><div>Xiangyan Hou </div><div><br></div><div spellcheck="false" id="ntes-pcmac-signature" style="font-family:微软雅黑" data-ntes-signature="true"><div style="font-size:14px;padding:0;margin:0"></div></div></div><div class="J-reply ntes-mailmaster-quote" style="padding-top: 1px; padding-bottom: 1px; font-family: 微软雅黑;"><div style="margin:2em 0 1em;font-size:14px;line-height:1.25;color:#78787a">---- Replied Message ----</div><div style="margin-bottom:1em;font-size:12px;line-height:1.25;color:#232324;padding:0.5em 0.25em;border-radius:0.67em;background-color:#f0f0f0"><table width="100%" cellpadding="0" cellspacing="9" border="0" id="ntes_editor_table_10010" class="ntes_editor_table ntes_editor_ext_table "><tbody><tr><td valign="top" style="width:4.25em;font-size:12px;line-height:1.25;color:#78787a">From</td><td class="" valign="top" style="font-size:12px;line-height:1.25;color:#232324;word-break:break-all"><a class="mail-from" style="color:#3061f2;text-decoration:none" href="mailto:marci.akira@gmail.com">Marcella Iannuzzi<marci.akira@gmail.com></a></td></tr><tr><td valign="top" style="width:4.25em;font-size:12px;line-height:1.25;color:#78787a">Date</td><td class="mail-date" valign="top" style="font-size:12px;line-height:1.25;color:#232324;word-break:break-all">4/6/2025 17:26</td></tr><tr><td valign="top" style="width:4.25em;font-size:12px;line-height:1.25;color:#78787a">To</td><td class="" valign="top" style="font-size:12px;line-height:1.25;color:#232324;word-break:break-all"><a class="mail-to" style="color:#3061f2;text-decoration:none" href="mailto:cp2k@googlegroups.com">cp2k<cp2k@googlegroups.com></a></td></tr><tr><td valign="top" style="width:4.25em;font-size:12px;line-height:1.25;color:#78787a">Subject</td><td class="" valign="top" style="font-size:12px;line-height:1.25;color:#232324;word-break:break-all">[CP2K:21325] Re: Optimization of Pt111 structure with dipole correction is difficult to converge</td></tr></tbody></table></div>Dear <span style="font-family: 微软雅黑;">Xiangyan Hou</span><div><font face="微软雅黑"><br></font></div><div><font face="微软雅黑">Try to reduce the mixing parameter ALPHA</font></div><div><font face="微软雅黑">Regards</font></div><div><font face="微软雅黑">Marcella<br></font><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, April 4, 2025 at 5:05:07 PM UTC+2 tianko...@gmail.com wrote:<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><div style="font-family:微软雅黑"><div><br></div><div>Dear CP2K Community,</div><p>I hope this message finds you well.</p><p>I am currently attempting to calculate the work function of the Pt 111 surface but am encountering difficulties with convergence when applying dipole correction. Conversely, removing the dipole correction results in rapid convergence. Could you please offer any advice on how to achieve convergence with dipole correction enabled? The cp2k input and output files are in the attachment</p><p>Thank you for your help!</p><p>Best regards, </p><p>Xiangyan Hou</p><div><br></div><div style="font-family:微软雅黑"><div style="font-size:14px;padding:0;margin:0"><div style="padding-bottom:6px;margin-bottom:10px;display:inline-block"> <a style="display:block;background:#fff;max-width:400px;padding:15px 0 10px 0;text-decoration:none;outline:none" rel="nofollow"> <table style="width:100%;max-width:100%;table-layout:fixed;border-collapse:collapse;color:#9b9ea1;font-size:14px;line-height:1.3" cellpadding="0"> <tbody style="font-family:'PingFang SC','Hiragino Sans GB','WenQuanYi Micro Hei','Microsoft Yahei','\005fae\008f6f\0096c5\009ed1',verdana!important;word-wrap:break-word;word-break:break-all"> <tr> <td style="padding:0;box-sizing:border-box;width:38px" width="38"> <img src="https://ci6.googleusercontent.com/proxy/O_ih4S5xnHxCOzOFiFAm37_aOM7snTPxhLbKuOsHH6mOIcBiDd_im1A2alxvIXO5ifM0K6vTJlLIbNn7mVOgBlXEcvYEi_x_lWmSBQNTPg=s0-d-e1-ft#https://mail-online.nosdn.127.net/qiyelogo/defaultAvatar.png" style="vertical-align:middle;width:38px;min-height:38px;border-radius:50%" height="38" width="38"> </td> <td style="padding:0 0 0 10px;color:#31353b"> <div style="font-size:16px;font-weight:bold;width:100%;white-space:nowrap;overflow:hidden;text-overflow:ellipsis">tiankongbuyi</div> </td> </tr> <tr style="font-size:14px!important;width:100%" width="100%"> <td style="padding:10px 0 0 0;font-size:14px!important;width:100%" colspan="2"> <div style="width:100%;font-size:14px!important;word-wrap:break-word;word-break:break-all">tianko...@gmail.com</div> </td> </tr> </tbody> </table> </a></div></div></div></div></div></blockquote></div> -- <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 visit <a href="https://groups.google.com/d/msgid/cp2k/10e7d691-5641-41fb-8c80-c225c3667e18n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/10e7d691-5641-41fb-8c80-c225c3667e18n%40googlegroups.com</a>.<br></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 visit <a href="https://groups.google.com/d/msgid/cp2k/E0CF3532-5C97-4CCD-B813-E4B23300A33F%40gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/E0CF3532-5C97-4CCD-B813-E4B23300A33F%40gmail.com</a>.<br />