<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Dear Tahere, <div class=""><br class=""></div><div class="">your geometry optimization is far from being converged. Instead of limiting the number </div><div class="">of optimization steps to 30, better simply rely on the convergence criteria. </div><div class="">SCF convergence, however, is much better when OT switches into the SD fallback mode </div><div class="">is always bad news. Try to reduce the OT stepsize …</div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas<br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 28.06.2021 um 17:39 schrieb Tahere Kheshti <<a href="mailto:tahere...@gmail.com" class="">tahere...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Hello everyone</div><div class="">I am attaching the input and output files. As you see
none of the criteria for optimized geometry
has been reached.
<span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span class="">Do I need to increase the number of optimization steps?</span></span></span> how many is enough? (my structure has 114 atoms)</div><div class=""><span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span class="">Are the number of inner and outer SCF steps appropriate?</span></span></span></div><div class=""><span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span class=""><br class=""></span></span></span></div><div class=""><span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span class="">
<span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span class="">Can you please tell me your suggestions?</span></span></span></span></span></span></div><div class=""><span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span class=""><span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span class="">Thanks<br class=""></span></span></span>
</span></span></span></div><div class=""><span class="gmail-VIiyi" lang="en"><span class="gmail-JLqJ4b gmail-ChMk0b"><span class=""> <br class=""></span></span></span>
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Kühne</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Dynamics of Condensed Matter</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Chair of Theoretical Chemistry</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">University of Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Warburger Str. 100</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">D-33098 Paderborn</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">Germany</div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class=""><a href="mailto:thomas...@upb.de" class="">thomas...@upb.de</a></div><div style="color: rgb(0, 0, 0); font-family: Helvetica; font-size: 12px; font-style: normal; font-variant-ligatures: normal; font-variant-caps: normal; font-variant-east-asian: normal; font-variant-position: normal; font-weight: normal; letter-spacing: normal; line-height: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div></div></div>
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