<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="">Hello,<div class=""><br class=""></div><div class="">I am trying to optimize a cubic structure with the version 23.2. At the end of the first step of the SCF (1st structure), I get the following error:</div><div class="">(standard_in) 1: illegal character: N</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">I wonder if I make a mistake or not. There are old emails (2010-2011) in the mailing-list with similar messages, but they seem to relate to MacOS while I am running the job on a linux supercomputer.</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">The *.error files are all empty.</div><div class=""><br class=""></div><div class="">The case.dayfile contains:</div><div class=""><div class=""> start (Wed Mar 15 18:48:44 CET 2023) with lapw0 (40/99 to go)</div><div class=""><br class=""></div><div class=""> cycle 1 (Wed Mar 15 18:48:44 CET 2023) (40/99 to go)</div><div class=""><br class=""></div><div class="">> lapw0 -p (18:48:44) starting parallel lapw0 at Wed Mar 15 18:48:44 CET 2023</div><div class="">-------- .machine0 : 6 processors</div><div class="">0.134u 0.152s 0:12.26 2.2% 0+0k 32+120io 0pf+0w</div><div class="">> lapw1 -p -c (18:48:56) starting parallel lapw1 at Wed Mar 15 18:48:57 CET 2023</div><div class="">-> starting parallel LAPW1 jobs at Wed Mar 15 18:48:57 CET 2023</div><div class="">running LAPW1 in parallel mode (using .machines)</div></div><div class=""><div class=""> Summary of lapw1para:</div><div class=""> irene4046 k=68 user=0.139 wallclock=446.43</div><div class="">1.426u 2.104s 4:59.35 1.1% 0+0k 136+496io 1pf+0w</div><div class="">> lapw2 -p -c (18:53:56) running LAPW2 in parallel mode</div><div class=""> irene4046 0.082u 0.042s 0:38.98 0.3% 0+0k 0+32io 0pf+0w</div><div class=""> irene4046 0.064u 0.062s 1:11.18 0.1% 0+0k 8+32io 0pf+0w</div><div class=""> Summary of lapw2para:</div><div class=""> irene4046 user=0.146 wallclock=110.16</div><div class="">0.981u 0.592s 1:15.49 2.0% 0+0k 10088+10672io 0pf+0w</div><div class="">> lcore (18:55:12) 0.112u 0.032s 0:00.76 18.4% 0+0k 2856+856io 0pf+0w</div><div class="">> mixer (18:55:13) 0.099u 0.057s 0:00.78 17.9% 0+0k 4520+8064io 0pf+0w</div><div class="">:ENERGY convergence: 0 0.0001 2.0245185500000000</div><div class="">:CHARGE convergence: 0 0.01 94.5554737</div><div class=""><br class=""></div><div class="">> stop error</div></div><div class=""><br class=""></div><div class="">I can see this error in a log file:</div><div class="">ERROR status in Cu12Sb4S13_vol____0.50</div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">There is a ‘tmp1247146’ file present in the directory that contains:</div><div class=""><div class="">0.0</div><div class=""> NaN</div><div class=""> NaN</div><div class=""> NaN</div><div class=""> 246361.85088</div></div><div class=""><br class=""></div><div class=""><br class=""></div><div class="">Any hints would be welcome.</div><div class=""><br class=""></div><div class="">Thank you</div><div class="">Pascal</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><br class=""><div class="">
<div dir="auto" style="caret-color: rgb(0, 0, 0); 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; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class=""><font face="Brush Script MT" size="4" class="">Pascal Boulet</font></div><div class=""><span style="font-size: 21px; font-family: "Lucida Handwriting";" class="">—</span></div><div class=""><em class="" style="color: rgb(34, 187, 234); font-family: verdana; font-size: 11px; line-height: 22px;">Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY</em></div><div class=""><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">University of Aix-Marseille </span><span class="" style="font-size: 11px; font-family: verdana;">- Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div class=""><font face="Verdana" class=""><span style="font-style: normal; font-size: 11px;" class=""><font class=""><span class="" style="line-height: 22px;">Email : </span></font><font color="#22bbea" class=""><span style="line-height: 20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a></span></font></span></font></div><div class=""><font color="#22bbea" face="verdana" class=""><br class=""></font></div></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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