[Pw_forum] TurboEELS for core-loss spectra

[Joshua Taillon]

Hello,

I have been investigating using QE/TDDFPT/turboEELS to simulate EELS spectra. 
Thus far I have been able to reproduce the diamond plasmon spectrum using the 
example provided in Timrov et al.'s Computer Physics Communications paper. 

My area of interest is not in the low-loss region, but rather in the ELNES of 
the core loss edges of Si, C, and O. From what I can tell turboEELS should be 
able to do this, but I am uncertain of where to begin. My initial attempt to 
increase the the 'end' parameter did not work to reproduce the core edge. Are 
there any examples/tutorials for core-loss spectra? All the examples in the 
TDDFPT folder end at 50 eV or below.

Thank you,
Josh Taillon

-- 
Joshua Taillon
Materials Science and Engineering
University of Maryland - College Park

e: jtaillon at umd.edu
w: (301) 405-3314
www: www.joshuataillon.com