<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 Lucas, <div class=""><br class=""></div><div class="">contrary to SD, CG and BFGS, the LBFGS optimizer is terminating according to </div><div class="">the WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR criteria instead </div><div class="">of the RMS and MAX values. The latter are only reported, but do not impact the </div><div class="">optimization. Hence, this does not imply that there must be <a href="http://s.th" class="">s.th</a>. wrong with your </div><div class="">simulation … </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas</div><div class=""><br class=""></div><div class="">P.S. If you want to to play it safe simply restart the final geometry of your LBFGS </div><div class="">optimization using a different method. </div><div class=""><div><br class=""><blockquote type="cite" class=""><div class="">Am 26.03.2020 um 19:15 schrieb Lucas Bandeira <<a href="mailto:bandeir...@gmail.com" class="">bandeir...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><div class="">Dear CP2K Community,</div><div class=""><br class=""></div><div class="">I'm performing cell optimization for a gold slab varying the basis sets used. The system is composed by 72 Au atoms. the basis I'm using are DZVP, TZVP and TZV2P all of them are MOLOPT. In the output, the message I get after some optimization iterations is "run CONVERGED", but I suppose the default message is "GEOMETRY OPTIMIZATION COMPLETED". What is the difference between them? Something went awry with my simulation? Moreover, not all the four convergence criteria were satisfied at the last convergence cycle. <br class=""></div><div class=""><br class=""></div><div class="">More exactly the message printed is:</div><div class=""><br class=""></div><div class=""> ***********************************************<br class=""> * Specific L-BFGS convergence criteria<br class=""> * WANTED_PROJ_GRADIENT and WANTED_REL_F_ERROR<br class=""> * satisfied .... run CONVERGED!<br class=""> ***********************************************</div><div class=""><br class=""></div><div class="">I hope you can help me.</div><div class=""><br class=""></div><div class="">Sincerely yours,</div><div class=""><br class=""></div><div class="">Lucas Bandeira<br class=""></div></div><div class=""><br class="webkit-block-placeholder"></div>
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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:tdku...@mail.upb.de" class="">tdku...@mail.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>
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