[Wien] Re: Wien digest, Vol 1 #84 - 59 msgs

[kuznetsov]

Dear Javad,

thank you for your help.

With best regards,
Aleksey Kuznetsov.

> From: Javad Hashemifar <s_javad at yahoo.com>
> Subject: Re: [Wien] a question about using 'mini' procedure
> To: wien at zeus.theochem.tuwien.ac.at
> Reply-To: wien at zeus.theochem.tuwien.ac.at
>
>
> Hello,
> For my cases I am using this command:
>
> min_lapw -I -j "runsp_lapw -p -I -cc 0.001 -fc 1.0 -p -in1new 4 -i 100"
>
> It should be noted that I am using the latest version of Wien2k
(Wien2k_04).
> I hope it helps you
> Regards.
> Javad Hashemifar
>
> >
> > 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?
>
>
> =====
> Javad Hashemifar
> --------------------------------------------------------------------------
-----------------------------
> Ph.D. student
> Phone : ++98-311-391 3700
> Address : Physics Department, Isfahan University of Technology, Isfahan,
Iran
> E-mail:  hashemifar at ph.iut.ac.ir
> --------------------------------------------------------------------------
------------------------------
>
>
>
>
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