[Wien] [SPAM?] Re: illegal character: N in optimize job

[Laurence Marks]

Also, the output of Check-mixing is often useful.

On Wed, Mar 15, 2023 at 4:04 PM Peter Blaha <peter.blaha at tuwien.ac.at>
wrote:

>  > :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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>
> --
> --------------------------------------------------------------------------
> 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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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
<http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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