<div dir="ltr">PS If anyone would be interested in building a little XCrysDen interface or similar, where a user can click to rotate the crystal into the path of the beam to set the orientation, that would be awesome.<div><br></div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Apr 7, 2015 at 6:43 PM, Kevin Jorissen <span dir="ltr"><<a href="mailto:kevinjorissenpdx@gmail.com" target="_blank">kevinjorissenpdx@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Thanks, Gavin: 1/ yes, and 2/ yes. I admit that the Euler angle approach gets confusing in a very general crystal, but for most simpler structures e.g. hexagonal systems like graphite, using just the beta angle (second angle) is all you need.<div><br></div><div>Cheers,</div><div><br></div><div>Kevin</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Mon, Apr 6, 2015 at 1:30 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5">
<div bgcolor="#FFFFFF" text="#000000">
<div>1) You might want to see K. Jorissen's
PhD thesis [
<a href="http://www.wien2k.at/reg_user/textbooks/thesis_jorissen_telnes.pdf" target="_blank">http://www.wien2k.at/reg_user/textbooks/thesis_jorissen_telnes.pdf</a>
]. It looks like he developed Telnes while studying graphene
sheets, where the c-axis was the z-axis. So the beam goes along
the z-axis [
<a href="https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00306.html" target="_blank">https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00306.html</a>
].<br>
<br>
2) I think the rotation matrices used for the Orientation
Sensitive are likely those given in SRC_telnes3/rotation.f. It
looks like the rotation matrices are those of the zyz convention
for the Euler angles [
<a href="http://www.ccp14.ac.uk/ccp/web-mirrors/klaus_eichele_software/klaus/nmr/conventions/euler/euler.html" target="_blank">http://www.ccp14.ac.uk/ccp/web-mirrors/klaus_eichele_software/klaus/nmr/conventions/euler/euler.html</a>
]. If you set g2 (i.e., beta) as 90 degrees, it looks like the
beam will be incident on the xy-plane of the sample.<br>
<br>
On 4/6/2015 12:08 AM, Hajar Nejati wrote:<br>
</div>
<blockquote type="cite">
<div style="color:#000;background-color:#fff;font-family:times new roman,new york,times,serif;font-size:16px">
<div style="text-indent:0in"><span style="font-family:'Times New Roman',serif">Dear Wien2k users<u></u><u></u></span></div>
<div style="text-indent:0in"><span style="font-family:'Times New Roman',serif"> </span></div>
<div style="text-indent:0in"><span style="font-family:'Times New Roman',serif">I am interested in
calculating the ELNES spectrum for a crystal
and I am faced with the following problems:<u></u><u></u></span></div>
<div style="text-indent:0in"><span style="font-family:'Times New Roman',serif"> </span></div>
<div style="text-indent:0in"><b><span style="font-family:'Times New Roman',serif">1)</span></b><span style="font-family:'Times New Roman',serif"> For an
"Orientation Sensitive" calculation, the Euler angles
(alpha, beta,
gamma) are required.<u></u><u></u></span></div>
<div style="text-indent:0in"><span style="font-family:'Times New Roman',serif">The crystal structure
is described with respect to an Oxyz system.
However it is not clear to me what this relative orientation
corresponds to
when for example the input (alpha, beta, gamma)=(0,0,0) is
used. How</span><span style="font-family:'Times New Roman',serif"> </span><span style="font-family:'Times New Roman',serif">is </span><span style="font-family:'Times New Roman',serif;text-indent:0in">the
option (0,0,0) corresponded to the electron-beam parallel to
the c-axis?</span></div>
<div style="text-indent:0in"><span style="font-family:'Times New Roman',serif"> </span></div>
<div style="text-indent:0in"><b><span style="font-family:'Times New Roman',serif">2)
</span></b><span style="font-family:'Times New Roman',serif">What
should be the input
for (alpha, beta, gamma) in order to have the electron beam
along the x-axis or
y-axis or particularly in the xy-plane?<u></u><u></u></span></div>
<div style="text-indent:0in"><span style="font-family:'Times New Roman',serif"> </span></div>
<div style="text-indent:0in"><span style="font-family:'Times New Roman',serif">I searched the mailing
list but I could not found a clear
response.<u></u><u></u></span></div>
<div style="text-indent:0in"><span style="font-family:'Times New Roman',serif"><br>
</span></div>
<div style="text-indent:0in"><span style="font-family:'Times New Roman',serif">All the best.<u></u><u></u></span></div>
<div>
</div>
<div style="text-indent:0in"><span style="font-family:'Times New Roman',serif"><br>
</span></div>
<div style="text-indent:0in"><span style="font-family:'Times New Roman',serif">Hajar</span></div>
</div>
</blockquote>
</div>
<br></div></div>_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br></blockquote></div><br></div>
</blockquote></div><br></div>