[Wien] quick start

[Javad hashemifar]

>
> I appreciate Dr. Javad hashemifar for his help.
> I missunderstood the usersguide.
> I think the file presented in Fig.34 is generated after the action of "save
> file and clean up".
>
> There is a sentence that "When you are done, exit the StructGen with "save
> file and clean up".
> This will generate the file TiC.struct (shown now in view-only mode with a
> different background color), which is the
> master input file for all subsequent programs. This step also automatically
> generates the input file
> for the free atom program lstart (atomic configurations) tic.inst." in p.17
> of the usersguide,
> and
> "3.7 Initialization of the calculation (init lapw)
> After the two basic input files have been created, initalization of the
> calculation is done by "Execution
>  initialize calc.". This will guide you through the steps necessary to
> initialite the calculation.
> Simply follow the steps that are highlighted in green and follow the
> instructions."
>
> But I can not get the lstart (atomic configurations) tic.inst


After clicking on "save file and clean up" the file tic.inst should be
created in you working directory. Please look at this directory before
starting initialization to see whether this file exist. If NOT then there is
something wrong in your struct generation or even may be in your wien2k
installation.

But if you see this file after cammand "save file and clean up" then you
should be able to do inialization without any problem

SJ Hashemifar


> and highlighted in RED! in the initialization step.
> Of cource I can not get proper files as those in the usersguide.
>
>  Any help would be appreciated
>  Thanks
>
> Javad hashemifar さんは書きました:
> >I am running wien version 08 on a machine of DELL PRECISION T5400 with
> operating system Fedora9,
> >Fortran compiler Intel Fortran 10.1.015 and math libraries Intel MKL
> 10.0.1.014<http://10.0.1.014>.
> >I escaped from the troble of the userconfig_lapw last week.
> >Thank you for the helps of Dr. Peter Blaha and Dr. Tomo.
> >Now, I go to the next step, trying the quick start.
> >I accessed w2web and try to create the master input file, "TiC",
> >but StructGen does not calcurate symmetry.
> >
> >the job of StructGen is streuct file generaration not symmetry
> calculation. After generation of the struct file by using
> structgen you are recommended to verify it (for example by xcrysden) and
> then start initialization. The second (sgroup)
> and third (symetry) stages of initialization procedure are responsible for
> symmetry analysis.
> >
> >SJ Hashemifar
> >
> >
> >
> >
> >--
> >======================================
> >Seyed Javad Hashemifar, Ph.D.
> >current address:
> >Physics Department, University of Duisburg-Essen,
> >47057 Duisburg, Germany
> >Tel:+49 203 379 4743 Fax:+49 203 379 4742
> >permanent address:
> >Physics Department, Isfahan University of Technology
> >84154 Isfahan, Iran
> >Tel: +98 311 391 2375 Fax:+98 311 3912376
>
> >---------------------------------------------------------------------------
>
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>
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>
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-- 
======================================
Seyed Javad Hashemifar, Ph.D.
current address:
Physics Department, University of Duisburg-Essen,
47057 Duisburg, Germany
Tel:+49 203 379 4743 Fax:+49 203 379 4742
permanent address:
Physics Department, Isfahan University of Technology
84154 Isfahan, Iran
Tel: +98 311 391 2375 Fax:+98 311 3912376
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