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<div class="moz-cite-prefix">1) You might want to see K. Jorissen's
PhD thesis [
<a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/thesis_jorissen_telnes.pdf">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 class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00306.html">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 class="moz-txt-link-freetext" href="http://www.ccp14.ac.uk/ccp/web-mirrors/klaus_eichele_software/klaus/nmr/conventions/euler/euler.html">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
cite="mid:669584526.21314.1428300498397.JavaMail.yahoo@mail.yahoo.com"
type="cite">
<div style="color:#000; background-color:#fff; font-family:times
new roman, new york, times, serif;font-size:16px">
<div class="" style="text-indent:0in;tab-stops:45.8pt 91.6pt
137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt
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id="yui_3_16_0_1_1428300310145_2640"><span style="font-family:
'Times New Roman', serif;" class=""
id="yui_3_16_0_1_1428300310145_2641">Dear Wien2k users<o:p
class="" style=""></o:p></span></div>
<div class="" style="text-indent:0in;tab-stops:45.8pt 91.6pt
137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt
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id="yui_3_16_0_1_1428300310145_2588"><span style="font-family:
'Times New Roman', serif;" class=""> </span></div>
<div class="" style="text-indent:0in;tab-stops:45.8pt 91.6pt
137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt
458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"
id="yui_3_16_0_1_1428300310145_2631"><span style="font-family:
'Times New Roman', serif;" class=""
id="yui_3_16_0_1_1428300310145_2630">I am interested in
calculating the ELNES spectrum for a crystal
and I am faced with the following problems:<o:p class=""
style=""></o:p></span></div>
<div class="" style="text-indent:0in;tab-stops:45.8pt 91.6pt
137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt
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id="yui_3_16_0_1_1428300310145_2632"><span style="font-family:
'Times New Roman', serif;" class=""> </span></div>
<div class="" style="text-indent:0in;tab-stops:45.8pt 91.6pt
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id="yui_3_16_0_1_1428300310145_2634"><b class="" style=""><span
style="font-family: 'Times New Roman', serif;" class="">1)</span></b><span
style="font-family: 'Times New Roman', serif;" class=""
id="yui_3_16_0_1_1428300310145_2633"> For an
"Orientation Sensitive" calculation, the Euler angles
(alpha, beta,
gamma) are required.<o:p class="" style=""></o:p></span></div>
<div class="" style="text-indent:0in;tab-stops:45.8pt 91.6pt
137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt
458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"
id="yui_3_16_0_1_1428300310145_2636"><span style="font-family:
'Times New Roman', serif;" class=""
id="yui_3_16_0_1_1428300310145_2635">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;" id="yui_3_16_0_1_1428300310145_2726" class=""> </span><span
style="font-family: 'Times New Roman', serif;" class="">is </span><span
style="font-family: 'Times New Roman', serif; text-indent:
0in;" class="" id="yui_3_16_0_1_1428300310145_2731">the
option (0,0,0) corresponded to the electron-beam parallel to
the c-axis?</span></div>
<div class="" style="text-indent:0in;tab-stops:45.8pt 91.6pt
137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt
458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"
id="yui_3_16_0_1_1428300310145_2637"><span style="font-family:
'Times New Roman', serif;" class=""> </span></div>
<div class="" style="text-indent:0in;tab-stops:45.8pt 91.6pt
137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt
458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"
id="yui_3_16_0_1_1428300310145_2639"><b class="" style=""><span
style="font-family: 'Times New Roman', serif;" class="">2)
</span></b><span style="font-family: 'Times New Roman',
serif;" class="" id="yui_3_16_0_1_1428300310145_2638">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?<o:p class=""
style=""></o:p></span></div>
<div class="" style="text-indent:0in;tab-stops:45.8pt 91.6pt
137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt
458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"
id="yui_3_16_0_1_1428300310145_2689"><span style="font-family:
'Times New Roman', serif;" class=""> </span></div>
<div class="" style="text-indent:0in;tab-stops:45.8pt 91.6pt
137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt
458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"
id="yui_3_16_0_1_1428300310145_2691"><span style="font-family:
'Times New Roman', serif;" class=""
id="yui_3_16_0_1_1428300310145_2690">I searched the mailing
list but I could not found a clear
response.<o:p class="" style=""></o:p></span></div>
<div class="" style="text-indent:0in;tab-stops:45.8pt 91.6pt
137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt
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id="yui_3_16_0_1_1428300310145_2692"><span style="font-family:
'Times New Roman', serif;" class=""><br>
</span></div>
<div class="" style="text-indent:0in;tab-stops:45.8pt 91.6pt
137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt
458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"
id="yui_3_16_0_1_1428300310145_2692"><span style="font-family:
'Times New Roman', serif;" class=""
id="yui_3_16_0_1_1428300310145_2694">All the best.<o:p
class="" style=""></o:p></span></div>
<div id="yui_3_16_0_1_1428300310145_2561">
</div>
<div class="" style="text-indent:0in;tab-stops:45.8pt 91.6pt
137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt
458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"
id="yui_3_16_0_1_1428300310145_2693"><span style="font-family:
'Times New Roman', serif;" class=""><br>
</span></div>
<div class="" style="text-indent:0in;tab-stops:45.8pt 91.6pt
137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt
458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt"
id="yui_3_16_0_1_1428300310145_2693"><span style="font-family:
'Times New Roman', serif;" class=""
id="yui_3_16_0_1_1428300310145_2695">Hajar</span></div>
</div>
</blockquote>
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