[Wien] a question about using 'mini' procedure

[L. D. Marks]

I call this is "death by quotes". Exactly where, and what quotes to use is
often dependent upon how shells are implimented on a particular computer,
and sometimes is surprisingly different from system to system and (in my
opinion) rather illogical. A simple way around is to have a file called
Job.sh in the directory which contains

runsp_lapw -NI -fc 0.5 -i 40

(and anything else you want). Make sure that it has execution rights
(chmod +x) then use -j Job.sh. This avoids quotes.

On Thu, 9 Dec 2004, kuznetsov wrote:

> Dear Wien2k Users,
>
> I'm trying to perform a spin-polarized calculation - full relaxation calculation -  of a magnetite slab with hexagonal symmetry using the 'mini' procedure. This job is run at the parallelized computers. I tried this optimization trice with different command options (the following are results from the :log-file):
>
> >   (min_lapw) options: -j runsp_lapw -NI -fc 0.5 -i 40
> >>> (min_lapw) option 0.5 does not exist -> exit
> >   (min_lapw) options: -j runsp_lapw -NI -fc 1.0 -i 40
> >>> (min_lapw) option 1.0 does not exist -> exit
> >   (min_lapw) options: -i 50 -j ./runsp_lapw -fc 0.5 -p -NI
> >>> (min_lapw) option -p does not exist -> exit
>
> In all cases the job crashes in a few seconds after start.
>
> Could anybody please tell me what the right command notation should be? Should it use 'mini':
>
> mini -j ``runsp_lapw -NI -fc 0.5 -i 40'' or 'min_lapw':
>
> min_lapw -j './runsp_lapw -fc 0.5 -p -NI' ? Should one use " or ' when righting the command?
>
> Thank you very much in advance.
>
> With best regards,
> Aleksey.
> --------------------------------------------------------------------------------
>   Dr. Aleksey Kuznetsov  phone: +49 (30) 8413-4828
>                                         e-mail: kuznetso at fhi-berlin.mpg.de
>    Fritz-Haber-Institut
>    Faradayweg 4-6
>    D-14195 Berlin (Dahlem)
>    Germany
> ----------------------key:1-0.0735-11600-23.05:fhi--------------------
>

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2225 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L - marks @ northwestern . edu
http://www.numis.northwestern.edu
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