<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Dear YGH, <div class=""><br class=""></div><div class="">you may try the so called Peintinger condensed phase all-electron basis sets, </div><div class="">which should be in the EMSL_BASIS. Otherwise, please contact me again. </div><div class=""><br class=""></div><div class="">Best, </div><div class="">Thomas </div><div class=""><br class=""><div><blockquote type="cite" class=""><div class="">Am 14.02.2019 um 09:42 schrieb <a href="mailto:yghua...@gmail.com" class="">yghua...@gmail.com</a>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class=""><p class="separator" style="text-align: center; clear: both;"><br class=""></p>Dear all: <div class=""><br class=""><div class="">When I try to test the AIMD running of condensed water, with PBE-XC and 6-311++g** basis sets, the simulations always stop at several hundreds steps with a <b class="">sudden temperature increase</b> and<b class=""> the error </b>message as : </div><div class=""><br class=""></div><div class=""><div class=""> ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_decompose processor ***</div><div class=""> *** 0 :: err=-300 condition FAILED at line 100 </div></div><div class=""><br class=""></div><div class="">I have followed the suggestions existing in several posts, to use CSVR with very short TIMECON (5); use SCF_GUESS ATOMIC; try different PRECONDITIONER; try different Minimizer of OT. But the problem is not resolved...</div><div class=""><br class=""></div><div class="">If the number of basis of 6-311++g** is <b class="">over full</b>,<b class=""> is there any suggestion, which basis set is suitable</b> for water with core electrons?</div><div class=""><br class=""></div><div class="">The input is attached. </div><div class=""><br class=""></div><div class="">Thanks for any response!</div><div class=""><br class=""></div><div class="">Best regards, </div><div class=""><br class=""></div><div class="">YGH</div><div class=""><br class=""></div><div class=""><p class="separator" style="text-align: center; clear: both;"><span id="cid:1f8848ed-0308-4a7b-9f71-8a29d073668f"><output.png></span></p><p class="separator" style="text-align: center; clear: both;"><span id="cid:cf834519-fee0-41e2-b9c6-5265de5852f9"><ener.png></span></p></div><div class=""><br class=""></div></div></div><div class=""><br class="webkit-block-placeholder"></div>
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<div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; 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; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; 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; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; 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; orphans: 2; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; border-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-stroke-width: 0px;"><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><span style="text-align: -webkit-auto;" class="">==============================</span></div><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div apple-content-edited="true" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div style="orphans: 2; widows: 2;" class="">Prof. Dr. Thomas D. Kühne</div><div style="orphans: 2; widows: 2;" class="">Dynamics of Condensed Matter</div><div style="orphans: 2; widows: 2;" class="">Chair of Theoretical Chemistry</div><div style="orphans: 2; widows: 2;" class="">University of Paderborn</div><div style="orphans: 2; widows: 2;" class="">Warburger Str. 100</div><div style="orphans: 2; widows: 2;" class="">D-33098 Paderborn</div><div style="orphans: 2; widows: 2;" class="">Germany</div><div style="orphans: 2; widows: 2;" class=""><a href="mailto:tdku...@mail.upb.de" class="">tdku...@mail.upb.de</a></div><div style="orphans: 2; widows: 2;" class="">+49/(0)5251/60-5726</div></div></div></div></div></div></div></div></span></div></span></div></span></div></div></div>
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