<div dir="ltr">Dear Thomas: <div><br><div>Many thanks for your help! </div><div>I found the reference paper about the Peintinger all-enectron basis sets. </div><div>But I can not find the basis set file in the lib of cp2k. </div><div>Could you help to point out how can I get the basis file?</div><div><br></div><div>Best regards, </div><div><br></div><div>YGH</div><div><br>在 2019年2月14日星期四 UTC上午8:54:44，tkuehne写道：<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word">Dear YGH, <div><br></div><div>you may try the so called Peintinger condensed phase all-electron basis sets, </div><div>which should be in the EMSL_BASIS. Otherwise, please contact me again. </div><div><br></div><div>Best, </div><div>Thomas </div><div><br><div><blockquote type="cite"><div>Am 14.02.2019 um 09:42 schrieb <a href="javascript:" target="_blank" gdf-obfuscated-mailto="0-mibVgYGgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">yghu...@gmail.com</a>:</div><br><div><div dir="ltr"><p style="text-align:center;clear:both"><br></p>Dear all: <div><br><div>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>sudden temperature increase</b> and<b> the error </b>message as : </div><div><br></div><div><div> ERRORL2 in cp_fm_cholesky:cp_fm_cholesky_<wbr>decompose processor ***</div><div> *** 0 :: err=-300 condition FAILED at line 100 </div></div><div><br></div><div>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><br></div><div>If the number of basis of 6-311++g** is <b>over full</b>,<b> is there any suggestion, which basis set is suitable</b> for water with core electrons?</div><div><br></div><div>The input is attached. </div><div><br></div><div>Thanks for any response!</div><div><br></div><div>Best regards, </div><div><br></div><div>YGH</div><div><br></div><div><p style="text-align:center;clear:both"><span><output.png></span></p><p style="text-align:center;clear:both"><span><ener.png></span></p></div><div><br></div></div></div><div><br></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;word-wrap:break-word"><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;word-wrap:break-word"><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;word-wrap:break-word"><span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;border-spacing:0px"><div style="word-wrap:break-word"><span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:-webkit-auto;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;border-spacing:0px"><div style="word-wrap:break-word"><span style="border-collapse:separate;color:rgb(0,0,0);font-family:Helvetica;font-style:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;border-spacing:0px"><div style="word-wrap:break-word"><span style="text-align:-webkit-auto">==============================</span></div><div style="word-wrap:break-word"><div><div style="word-wrap:break-word"><div style="word-wrap:break-word"><div style="word-wrap:break-word"><div style="word-wrap:break-word"><div style="word-wrap:break-word"><div>Prof. Dr. Thomas D. Kühne</div><div>Dynamics of Condensed Matter</div><div>Chair of Theoretical Chemistry</div><div>University of Paderborn</div><div>Warburger Str. 100</div><div>D-33098 Paderborn</div><div>Germany</div><div><a href="javascript:" target="_blank" gdf-obfuscated-mailto="0-mibVgYGgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">tdk...@mail.upb.de</a></div><div>+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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