[Wien] How to obtain ELNES simulation results consistent with experiments ?

[丁一凡]

Respected Prof. Marks ,


Thank you so much for your reply.


'One way to minimize the effect is to tilt off the zone axis to a pseudo-kinematical condition', does this mean I need to change the angle a little bit? For example, change from 

ORIENTATION SENSITIVE 
0.0 0.0 0.0
to
ORIENTATION SENSITIVE
0.0 0.0 0.1
for minimizing dynamical diffraction effects. Am I correct?


Another question, when I  set 1/2 core hole in the labelled oxygen atom 1s state in case.inc file, 
i.e.  
 1 0.00  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT 1,-1,1.5               ( N,KAPPA,OCCUP)


Then, do I need to set -0.5 in the case.inm file ?


With kind regards.


yfding
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