<div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Also, the output of Check-mixing is often useful.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Mar 15, 2023 at 4:04 PM Peter Blaha <<a href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"> > :CHARGE convergence: 0 0.01 94.5554737<br>
<br>
Such a large :DIS means that something is wrong.<br>
<br>
It could be the starting density for this structure (volume) is very bad <br>
or some other mistake.<br>
Did you make a complete scf for some other volume without problems ?<br>
<br>
I also do not understand your dayfile.<br>
In lapw1 there is only one line:<br>
irene4046 k=68 user=0.139 wallclock=446.43<br>
in lapw2 there are 2 lines ???<br>
<br>
What is your .machines file ?<br>
<br>
Check :NEC01 and :ENE, :WAR<br>
<br>
----------------------<br>
A first guess to try:<br>
<br>
x dstart<br>
optimize.job<br>
<br>
<br>
Am 15.03.2023 um 20:52 schrieb pboulet:<br>
> Hello,<br>
> <br>
> I am trying to optimize a cubic structure with the version 23.2. At the <br>
> end of the first step of the SCF (1st structure), I get the following error:<br>
> (standard_in) 1: illegal character: N<br>
> <br>
> <br>
> I wonder if I make a mistake or not. There are old emails (2010-2011) in <br>
> the mailing-list with similar messages, but they seem to relate to MacOS <br>
> while I am running the job on a linux supercomputer.<br>
> <br>
> <br>
> The *.error files are all empty.<br>
> <br>
> The case.dayfile contains:<br>
> start (Wed Mar 15 18:48:44 CET 2023) with lapw0 (40/99 to go)<br>
> <br>
> cycle 1 (Wed Mar 15 18:48:44 CET 2023) (40/99 to go)<br>
> <br>
> > lapw0 -p (18:48:44) starting parallel lapw0 at Wed Mar <br>
> 15 18:48:44 CET 2023<br>
> -------- .machine0 : 6 processors<br>
> 0.134u 0.152s 0:12.26 2.2% 0+0k 32+120io 0pf+0w<br>
> > lapw1 -p -c (18:48:56) starting parallel lapw1 at Wed Mar <br>
> 15 18:48:57 CET 2023<br>
> -> starting parallel LAPW1 jobs at Wed Mar 15 18:48:57 CET 2023<br>
> running LAPW1 in parallel mode (using .machines)<br>
> Summary of lapw1para:<br>
> irene4046 k=68 user=0.139 wallclock=446.43<br>
> 1.426u 2.104s 4:59.35 1.1% 0+0k 136+496io 1pf+0w<br>
> > lapw2 -p -c (18:53:56) running LAPW2 in parallel mode<br>
> irene4046 0.082u 0.042s 0:38.98 0.3% 0+0k 0+32io 0pf+0w<br>
> irene4046 0.064u 0.062s 1:11.18 0.1% 0+0k 8+32io 0pf+0w<br>
> Summary of lapw2para:<br>
> irene4046 user=0.146 wallclock=110.16<br>
> 0.981u 0.592s 1:15.49 2.0% 0+0k 10088+10672io 0pf+0w<br>
> > lcore (18:55:12) 0.112u 0.032s 0:00.76 18.4% 0+0k 2856+856io <br>
> 0pf+0w<br>
> > mixer (18:55:13) 0.099u 0.057s 0:00.78 17.9% 0+0k <br>
> 4520+8064io 0pf+0w<br>
> :ENERGY convergence: 0 0.0001 2.0245185500000000<br>
> :CHARGE convergence: 0 0.01 94.5554737<br>
> <br>
> > stop error<br>
> <br>
> I can see this error in a log file:<br>
> ERROR status in Cu12Sb4S13_vol____0.50<br>
> <br>
> <br>
> There is a ‘tmp1247146’ file present in the directory that contains:<br>
> 0.0<br>
> NaN<br>
> NaN<br>
> NaN<br>
> 246361.85088<br>
> <br>
> <br>
> Any hints would be welcome.<br>
> <br>
> Thank you<br>
> Pascal<br>
> <br>
> <br>
> <br>
> Pascal Boulet<br>
> —<br>
> /Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/<br>
> University of Aix-Marseille - Avenue Escadrille Normandie Niemen - <br>
> F-13013 Marseille - FRANCE<br>
> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50<br>
> Email : <a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-amu.fr</a> <mailto:<a href="mailto:pascal.boulet@univ-amu.fr" target="_blank">pascal.boulet@univ-amu.fr</a>><br>
> <br>
> <br>
> <br>
> <br>
> <br>
> _______________________________________________<br>
> Wien mailing list<br>
> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
> SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
-- <br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300<br>
Email: <a href="mailto:peter.blaha@tuwien.ac.at" target="_blank">peter.blaha@tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at</a><br>
-------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div><br clear="all"><div><br></div><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr">Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a href="http://www.numis.northwestern.edu" target="_blank">https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en</a> <br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi</div></div>