[Q-e-developers] MolecularNEXAFS

[Guido Fratesi]

Dear QE developers,

in evaluating the NEXAFS spectrum of molecules with various C atoms in 
chemically inequivalent sites, I found useful to code a small program in 
order to collect the various information from the pw.x, xspectra.x, and 
projwfc.x output files and produce the resulting spectrum. (*) This 
utility has been extensively used in my group and has been recently 
distributed to collaborators; I think it could be useful if that is also 
available through the Quantum-ESPRESSO distribution: is this possible?

The file, together with an example for pyridine molecule (C5H5N, 
attached) is available at:
https://sites.google.com/site/guidofratesi/download/MolecularNEXAFS_2016-07-28.tgz?attredirects=0&d=1
containing the following folders:
Pseudo: the pseudopotentials used
PyridineAnalysis: the folder where the utility is executed
PyridineData: the input/output of pw.x, xspectra.x, projwfc.x
Src: the code (see the header for a detailed input description)

I am of course available to make adjustments to adapt the code to the 
Quantum-ESPRESSO distribution conventions (also, to reduce the size of 
the bundle including only the most relevant files for cheking), and look 
forward your kind reply.

Kind regards,
Guido


(*) the output spectrum of each atom has to be aligned considering its 
core level shift and the atom-dependent energy reference, before the 
total spectrum can be summed.

-- 

Guido Fratesi

Dipartimento di Fisica
Universita` degli Studi di Milano
Via Celoria 16, 20133 Milano, Italy

Phone: +39 02 503 17348
email: guido.fratesi at unimi.it
web:   https://sites.google.com/site/guidofratesi/



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