[Q-e-developers] Information request

[anne etindele]

Dear all
I am a new user of Quantum Espresso, and I am glad to realize that it is also provided a package  performing atomic all electron calculations. I'm interested on determining the properties and optical responses of atoms. Actually I try to describe the photoionization spectrum of atoms. 

I would to know,

1.     After running the XSpectra example, in the result directory, and in the files "*.dat", is sigma standing for the cross section of photo absorption of the molecule we are dealing with?

2.     Is it possible to determine the k-edge x-ray absorption spectrum of free atom (not only molecules) using XSPECTRA. If so, how would I proceed ?


I look forward to hearing
from you.

With kindest regards.

----------------------------------------------------
Anne Justine ETINDELE
PhD student in
Atomic Physics
Faculty of Science, University of Douala
B.P.
24157 Douala
Cameroon
Phone : (+237) 95 16 27 01 (Cel.)
E-mail
: annetindele at yahoo.fr 
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