[Wien] Orientation Sensitive ELNES spectra

[Gavin Abo]

1) You might want to see K. Jorissen's PhD thesis [ 
http://www.wien2k.at/reg_user/textbooks/thesis_jorissen_telnes.pdf ].  
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 [ 
https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00306.html 
].

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 [ 
http://www.ccp14.ac.uk/ccp/web-mirrors/klaus_eichele_software/klaus/nmr/conventions/euler/euler.html 
].  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.

On 4/6/2015 12:08 AM, Hajar Nejati wrote:
> Dear Wien2k users
> I am interested in calculating the ELNES spectrum for a crystal and I 
> am faced with the following problems:
> *1)*For an "Orientation Sensitive" calculation, the Euler angles 
> (alpha, beta, gamma) are required.
> 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. Howis the option (0,0,0) corresponded to the electron-beam 
> parallel to the c-axis?
> *2) *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?
> I searched the mailing list but I could not found a clear response.
>
> All the best.
>
> Hajar
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