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Re: [lammps-users] Regarding examples/user/diffraction results for XRD Ni and my result
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Re: [lammps-users] Regarding examples/user/diffraction results for XRD Ni and my result


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Fri, 7 Jul 2017 09:57:39 -0400

On Fri, Jul 7, 2017 at 9:34 AM, Anil Mangla <anildcet@...24...> wrote:
> Respected All,
>
> I used the input script file given in example/user/diffraction directory to
> carry out xrd for pure Ni.
>
> I ran it and compared the result 'bulkNi.hist.xrd'  with the result given by
> author in file 'bulkNi.hist.xrd.correct'.
>
> They don't match at all.
> I am attaching the result file and graphs.
>
> Please help me in fixing this error.

if you compare the log files, you should see, that the output in the
Output folder was created with a different input: the one contained in
that same folder.
when running that input, the resulting output *does* match with the
*.correct files.

axel.

>
> --
> Regards
> Anil Mangla
> PhD. Scholar (Statistical Thermodynamics)
> CHE,I.I.T.  Kanpur, India
> 8090162821
>
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-- 
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.