<div dir="ltr">you added LDA and PBE in the kind block and in the xc_functional block you wrote PBE !! I am not so sure if this is correct <div>try to use either LDA or PBE as in the xc_functional block. </div><div><br></div><div>In addition, LDA never converges with me as well. </div><div>Also 1500 as max iteration is just too much. why wait for 1500 iterations??, is this even possible, that a system converges after 1500 iterations ?? and if it does I don't think It will give you precise numbers; I only use 300. </div><div><br></div><div>Also I think the CG minimizer is not always good to use because the line search is not always stable. I prefer BFGS. </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Apr 25, 2023 at 9:08 AM Puneet Chandel <<a href="mailto:puneetchandel1997@gmail.com">puneetchandel1997@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt">Hi<u></u><u></u></span></p>
<p class="MsoNormal"><span lang="DE-CH" style="font-size:11pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">A smaller
</span><span lang="DE-CH" style="font-size:11pt"><a href="https://manual.cp2k.org/cp2k-2023_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF/MIXING.html#ALPHA" rel="nofollow" target="_blank"><span lang="EN-US">ALPHA</span></a></span><span lang="DE-CH" style="font-size:11pt">
</span><span lang="EN-US" style="font-size:11pt">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:11pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt">Matthias<u></u><u></u></span></p></div></div><div lang="en-CH" style="overflow-wrap: break-word;"><div>
<p class="MsoNormal"><span lang="EN-US" style="font-size:11pt"><u></u> <u></u></span></p>
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<b><span style="font-size:12pt;color:black">From: </span></b><span style="font-size:12pt;color:black"><a rel="nofollow">cp...@googlegroups.com</a> <<a rel="nofollow">cp...@googlegroups.com</a>> on behalf of Puneet Chandel <<a rel="nofollow">puneetch...@gmail.com</a>><br>
<b>Date: </b>Friday, 21 April 2023 at 11:34<br>
<b>To: </b>cp2k <<a rel="nofollow">cp...@googlegroups.com</a>><br>
<b>Subject: </b>[CP2K:18689] SCF run not converged<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Hello Everyone<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"> <u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">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>
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<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p>
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<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt">Thanks a lot<u></u><u></u></span></p>
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<p class="MsoNormal" style="margin-left:36pt"><span style="font-size:11pt"><u></u> <u></u></span></p>
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