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. <br>
<br>- 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)<br>
<br>-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)<br>
<br><br>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!<br><br>Best wishes,<br><br>Che<br><br clear="all">
------------------------------<div id=":16k">--------------------------------------------------------------------<br>Dr. Che R. Seabourne<br>Post-doctoral research fellow<br>Institute for Materials Research, SPEME<br><i>Ab-initio</i> Modelling Group, Room B20c<br>
Engineering Building (formerly Houldsworth Building)<br>University of Leeds<br>Woodhouse Lane<br>LS2 9JT<br>--------------------------------------------------------------------------------------------------<br>0113 343 2385<br>
<a href="mailto:cheseabourne@gmail.com" target="_blank">cheseabourne@gmail.com</a></div><br>