[Wien] illegal character: N in optimize job

[pboulet]

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.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>




-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230315/f0096af8/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: smime.p7s
Type: application/pkcs7-signature
Size: 1821 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230315/f0096af8/attachment.p7s>