[Wien] Orientation sensitive TELNES3 calculations

[Kevin Jorissen]

Thank you for providing support for this question.  In addition I'll
emphasize that NR,NT determine a numerical integration mesh and should
simply be converged.  I'd expect NR=50 to be pretty good, and NT=1 to be ok
at that level.  The value *you* need will depend on the edge and on the
values of the collection and convergence angle.  (If you go out to large
scattering angles, the logarithmic mesh can help doing so with a reasonable
number of points without losing the small angle part.)  Note that the mesh
contains NR^2 NT points, so the telnes program slows down significantly as
you increase NR.


To the OP: if you're unsure about the outcome of your calculations, feel
free to send to me to look over and make sure you're getting sensible
results.  The whole Euler angle setup is perhaps not the most intuitive way
of doing things; you are certainly not the first to be confused by it.


cheers,


Kevin Jorissen


2011/12/6 Y.Shinoda <shinoda at eels.kuicr.kyoto-u.ac.jp>

> Dear Dr. Che R. Seabourne
>
> Hello.
> I contacted Prof. Kevin Jorissen, who is the main developer of TELNES,
> with Prof. Peter Blaha's help.
> The Euler angles (0,0,0) of "Orientation Sensitive" means that the
> electron beam is parallel to the c-axis
> of the crystal.
>
>
> ORIENTATION SENSITIVE
> alpha beta gamma
> →
> 1.rotate alpha degrees about z-axis
> 2.rotate beta degrees about y-axis
> 3.rotate gamma degrees about z-axis
>
>
> In addition, ORIENTATION SENSITIVE mode needs bigger values of NR and/or
> NT as far as I know.
> In my case, NR is 50.(30 was too small)
>
> Best wishes
>
> Y. Shinoda
>
> --
>
>
> **************************************
> Yasuhiro Shinoda
> Institute for Chemical Research,
> Kyoto University, Uji, Kyoto 611-0011, Japan
> TEL: +81-774-38-3054
> FAX: +81-774-38-3055
> Email: shinoda at eels.kuicr.kyoto-u.ac.jp
> ****************************************
>
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