[Wien] illegal character: N in optimize job

[Peter Blaha]

 > :CHARGE convergence:  0 0.01 94.5554737

Such a large :DIS means that something is wrong.

It could be the starting density for this structure (volume) is very bad 
or some other mistake.
Did you make a complete scf for some other volume without problems ?

I also do not understand your dayfile.
In lapw1 there is only one line:
irene4046     k=68    user=0.139      wallclock=446.43
in lapw2 there are 2 lines ???

What is your .machines file ?

Check    :NEC01  and :ENE, :WAR

----------------------
A first guess to try:

x dstart
optimize.job


Am 15.03.2023 um 20:52 schrieb 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>
> 
> 
> 
> 
> 
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-- 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
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