[Wien] How to set Orientation sensitive in InnesGen

[David Holec]

Dear Bo Zhu,

the three angles are the Euler angles. I think that implicitly the
electron beam goes along the z-axis. You can use the Euler angles to
"rotate" your structure so that the beam goes along a different
crystallographic orientation.

More about the Euler angles and the way how to rotate your crystal can
be found here: http://en.wikipedia.org/wiki/Euler_angles.

With regards to LXDOS, go to your wien2k directory, to SRC_lapw2
subdirectory and edit file modules.F. Then recompile lapw2 module (using
siteconfig - see the UG) and you can go ahead.

With best regards,
David



bozhu wrote:
> Dear Users and Developlers,
> 
> I want to calculate the energy loss near edge structure using telnes.2 program. I want to take into account
>  the relative orientation between sample and beam. When I edited the case.innes, I didn't know the means of 
> Alpha. Beta. Gamma. I didn't find the topic in mail list and the manual. I found the name of "K. Jorissen. ELNES
>  Code Developer's Guide", but did not find it. Can you give me a copy if you have or tell me what the means of 
> "Alpha. Beta. Gamma"?
> 
> PS://LXDOS set to 3
> 
> //Could you please help me with this? Thanks!
> 
> best wishes,
> Bo Zhu
>