[Wien] TELNES and Euler angles (again)

[篠田 安弘]

Dear Wien2k users

The other Wien2k user, Dr Dimitris Kechrakos asked about "Orientation
Sensitive" calculation two years ago,
(http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-June/011070.html)
but there is no response yet.

Now, I have been facing the same problem.
Let me ask again.


Y.Shinoda

**************************************
Yasuhiro Shinoda
Institute for Chemical Research,
Kyoto University, Uji, Kyoto 611-0011, Japan
TEL: +81-774-38-3054
FAX: +81-774-38-3055
Email: shinoda at eels.kuicr.kyoto-u.ac.jp
****************************************


-------------------------------------------------------------------------------------
Wien2k mailing list [Wed Jun 25 16:32:01 CEST 2008]


Dear Wien2k users

I am interested in calculating the ELNES spectrum for a crystal and I am
faced with the following problems :

Problem-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.
What should be the input for (alpha, beta, gamma) in order to have the
e-beam along the x-axis or y-axis or along
an arbitrary direction (theta,phi) ? I understand that the question is
related to the definition of Euler angles adopted
in the code.
In the UG (pg.129) it is said that "This key ...to use the particular
sample-to-beam orientation defined by the 3 Euler angles."
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.


(skip)

DK
-------------------------------------------------------------------------------------