<div>Sir,</div><div> Regarding additional information, I have attached my output file. Please let me where is the mistake.</div><div><br></div><div>With regards</div><div>Shamimul Ahsan<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, November 15, 2021 at 10:25:18 PM UTC+5:30 tkuehne 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 style="word-wrap:break-word;line-break:after-white-space">Hard to say without any additional informations such as output, etc. <div><br></div><div>Best, </div><div>Thomas Kühne<br><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 15.11.2021 um 17:33 schrieb shamimul Ahsan <<a href data-email-masked rel="nofollow">shamim...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><div>Sir,</div><div>Thank you very much for your reply. I have increased MAX_SCF from 20 to 50. But still, it is not converging. Is convergence related to any other issue?</div><div><br></div><div>With Regards</div><div>Shamimul Ahsan<br></div><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Monday, November 15, 2021 at 9:34:01 PM UTC+5:30 tkuehne 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 style="word-wrap:break-word;line-break:after-white-space">Dear Shamimul Ahsan, <div><br></div><div>MAX_SCF is set to just 20, so CP2K will throw a not converged warning, </div><div>when convergence is not achieved within 20 OT minimization stops. So </div><div>you 1st should increase this number. </div><div><br></div><div>Best, </div><div>Thomas Kühne</div><div><div><br><blockquote type="cite"></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>Am 14.11.2021 um 20:36 schrieb shamimul Ahsan <<a rel="nofollow">shamim...@gmail.com</a>>:</div><br></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div><div>Dear cp2k users,</div><div>I am new in cp2k. I am trying to run Ab initio NPT simulation in cp2k (version cp2k-6.1.0). But my SCF is not converging. It is showing a warning in output file. I have attached my input file. Kindly have a look at it and tell me where is my mistake. <br></div><div><br></div><div>With Regards</div><div>Shamimul Ahsan<br></div><div><br></div><div><br></div><div><br></div></div></blockquote></div></div></div><div style="word-wrap:break-word;line-break:after-white-space"><div><div><blockquote type="cite"><div>
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