[Wien] Wien 2K Startup

[Javad hashemifar]

To have the case.scf file, after finishing every iteration you can
simply do as follows:
cat case.scf0  >> case.scf
cat case.scf1  >> case.scf
cat case.scf2  >> case.scf
cat case.scfc  >> case.scf
cat case.scfm >> case.scf

Regards
Javad Hashemifar


On 11/29/06, Torsten Andersen <thor at physik.uni-kl.de> wrote:
> Dear Malik,
>
> this is normal. Read the shell-scripts!!!! AND the manual!!! in order to
> find out how to do this correctly. And if you can't decipher the
> shell-scripts, read a book on scripts and one on standard UNIX commands.
> The scf* files are concatenated (in the correct order) into the
> scf-file. The number of sets of scf*-files in the scf file determines
> the number of iterations. Use the _lapw scripts to run the programs
> unless you know what you are doing - otherwise nothing is recorded about
> the iterations.
>
> Best regards,
> Torsten Andersen.
>
> Malik wrote:
> > Hi all,
> >
> > During the run_lapw phase the whole scf cycle is repeated a number of
> > times. how do we calculate the iterations if we perform the process
> > manualy just by calling the binaries.
> > After i completed the one iteration of the commands,
> > lapw0, lapw1, lapw2, lcore, and mixer
> > i got the following scf files
> > -rw-r--r--  1 malik dps    0 Nov 29 13:24 atype.scf
> > -rw-r--r--  1 malik dps 5995 Nov 29 13:13 atype.scf0
> > -rw-r--r--  1 malik dps 2966 Nov 29 13:23 atype.scf1
> > -rw-r--r--  1 malik dps 4251 Nov 29 13:24 atype.scf2
> > -rw-r--r--  1 malik dps 1659 Nov 29 13:24 atype.scfc
> > -rw-r--r--  1 malik dps 1790 Nov 29 13:26 atype.scfdm
> > -rw-r--r--  1 malik dps 1234 Nov 29 13:24 atype.scfm
> > -rw-r--r--  1 malik dps  127 Nov 29 13:15 atype.scforb
> >
> > You can see the atype.scf file has a size 0 what is the reason for that.
> > is it normal or i just missed something.
> >
> > many thanks in anticipation.
> >
> > best regards,
> >
> > Malik
> >
> > _______________________________________________
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> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
>
> --
> Dr. Torsten Andersen        TA-web: http://deep.at/myspace/
> AG Hübner, Department of Physics, Kaiserslautern University
> http://cmt.physik.uni-kl.de    http://www.physik.uni-kl.de/
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>


-- 
======================================
Seyed Javad  Hashemifar,    Ph.D.
[current:]
Tel:+49-203-3794743        Fax:+49-203-3794742
Fachbereich Physik, Universitat Duisburg-Essen
47048 Dusiburg, Germany
[permanent:]
Tel:  +98-311-3912375       Fax: +98-311-3912376
Physics Department, Isfahan University of Technology
84156 Isfahan, Iran
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