[Wien] Orientation sensitive TELNES3 calculations

[Che Seabourne]

I am trying to achieve beam sensitive core-loss predictions using Wien2k.
Specifically, two problems / different instances. I've illustrated these
with attached jpgs, shown using a simply functionalised benzene ring.

- Firstly, a system where I build the molecule orientated so that I would
like the beam to be down a specific axis (say the x axis in this case, with
the ring in the x y plane), then 'rotate' the beam in the x-y plane to
various angles up to 90 degrees, in the style as illustrated. (Illustrated
in simple_case_axis_beam)

-Secondly, probably more complex, a situation in which the bond axis of
interest is 'randomly' orientated in structure file, i.e. from say a
crystal structure. By way of illustration, again a benzene molecule
(functionalised) randomly orientated as it has been derived from a crystal
structure. I'd like to 'put the beam' along the bond with the green line on
it, then again vary the angle in the plane of the ring. (Shown as
complex_case_axis_beam)


Essentially, I am confused as to how to use the Euler angles to control the
beam orientation in this fashion, if indeed that is possible. Hopefully the
questions make sense!

Best wishes,

Che

------------------------------
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Dr. Che R. Seabourne
Post-doctoral research fellow
Institute for Materials Research, SPEME
*Ab-initio* Modelling Group, Room B20c
Engineering Building (formerly Houldsworth Building)
University of Leeds
Woodhouse Lane
LS2 9JT
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0113 343 2385
cheseabourne at gmail.com
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