Hello, 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: (standard_in) 1: illegal character: N
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. The *.error files are all empty. The case.dayfile contains: start (Wed Mar 15 18:48:44 CET 2023) with lapw0 (40/99 to go) cycle 1 (Wed Mar 15 18:48:44 CET 2023) (40/99 to go) > lapw0 -p (18:48:44) starting parallel lapw0 at Wed Mar 15 > 18:48:44 CET 2023 -------- .machine0 : 6 processors 0.134u 0.152s 0:12.26 2.2% 0+0k 32+120io 0pf+0w > lapw1 -p -c (18:48:56) starting parallel lapw1 at Wed Mar 15 > 18:48:57 CET 2023 -> starting parallel LAPW1 jobs at Wed Mar 15 18:48:57 CET 2023 running LAPW1 in parallel mode (using .machines) Summary of lapw1para: irene4046 k=68 user=0.139 wallclock=446.43 1.426u 2.104s 4:59.35 1.1% 0+0k 136+496io 1pf+0w > lapw2 -p -c (18:53:56) running LAPW2 in parallel mode irene4046 0.082u 0.042s 0:38.98 0.3% 0+0k 0+32io 0pf+0w irene4046 0.064u 0.062s 1:11.18 0.1% 0+0k 8+32io 0pf+0w Summary of lapw2para: irene4046 user=0.146 wallclock=110.16 0.981u 0.592s 1:15.49 2.0% 0+0k 10088+10672io 0pf+0w > lcore (18:55:12) 0.112u 0.032s 0:00.76 18.4% 0+0k 2856+856io 0pf+0w > mixer (18:55:13) 0.099u 0.057s 0:00.78 17.9% 0+0k 4520+8064io 0pf+0w :ENERGY convergence: 0 0.0001 2.0245185500000000 :CHARGE convergence: 0 0.01 94.5554737 > stop error I can see this error in a log file: ERROR status in Cu12Sb4S13_vol____0.50 There is a ‘tmp1247146’ file present in the directory that contains: 0.0 NaN NaN NaN 246361.85088 Any hints would be welcome. Thank you Pascal Pascal Boulet — Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Email : pascal.bou...@univ-amu.fr <mailto:pascal.bou...@univ-amu.fr>
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