<div>Hi <br /></div><div><br /></div><div>Thanku for ypur respons sir, I"ve reduced the ALPHA value to 0.1 but the results are still same. Even after 1500 SCF loops it does not get converged. I"ve attached the input and output files here. someone help me with this.</div><div><br /></div><div><br /></div><div>Thanks a lot<br /></div><br /><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Friday, April 21, 2023 at 4:06:13 PM UTC+5:30 Krack Matthias 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 lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt">Hi<u></u><u></u></span></p> <p class="MsoNormal"><span lang="DE-CH" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">A smaller </span><span lang="DE-CH" style="font-size:11.0pt"><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MIXING.html#ALPHA" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MIXING.html%23ALPHA&source=gmail&ust=1682492666740000&usg=AOvVaw3Y3yd10GeqW7KdUJsQcdc_"><span lang="EN-US">ALPHA</span></a></span><span lang="DE-CH" style="font-size:11.0pt"> </span><span lang="EN-US" style="font-size:11.0pt">value, e.g. 0.1 instead of the default value 0.4, might help.<u></u><u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt"><u></u> <u></u></span></p> <p class="MsoNormal"><span lang="EN-US" style="font-size:11.0pt">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 lang="EN-US" style="font-size:11.0pt"><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-right:0cm;margin-bottom:12.0pt;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 Puneet Chandel <<a href data-email-masked rel="nofollow">puneetch...@gmail.com</a>><br> <b>Date: </b>Friday, 21 April 2023 at 11:34<br> <b>To: </b>cp2k <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>><br> <b>Subject: </b>[CP2K:18689] SCF run not converged<u></u><u></u></span></p> </div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Hello Everyone<u></u><u></u></span></p> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"> <u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">I have done geometry optimization using the crystal structure of the electrolyte, but it does not get converged in any step and shows "Leaving inner SCF loop after reaching 1500 steps". My system contains a total of 100 atoms. During the GO some bonds between the molecules also break, can someone help me with this?<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt">Thanks a lot<u></u><u></u></span></p> </div> <div> <p class="MsoNormal" style="margin-left:36.0pt"><span style="font-size:11.0pt"><u></u> <u></u></span></p> </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"><span style="font-size:11.0pt">-- <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> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/13734f6c-54a4-4b2e-b83c-bb225809ce99n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/13734f6c-54a4-4b2e-b83c-bb225809ce99n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1682492666740000&usg=AOvVaw1Sl5mlo6DqI4QAePp9YWLp"> https://groups.google.com/d/msgid/cp2k/13734f6c-54a4-4b2e-b83c-bb225809ce99n%40googlegroups.com</a>.<u></u><u></u></span></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/81bf50b8-266a-47f6-88a7-75fce40a70fcn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/81bf50b8-266a-47f6-88a7-75fce40a70fcn%40googlegroups.com</a>.<br />