FEFF95 EXAMPLES
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The "examples" folder contains a collection of reference calculations.
E.g., in the folder "examples/ELNES/Cu" you will find a calculation of the ELNES spectrum of Cu.

Each example contains the following files :
* The input files needed to run the calculation.  Usually, this is only "feff.inp" .  For a few
   calculations, there is also a "loss.dat", a "spring.inp", or a "feff.dym" file.
* A reference spectru.  Usually, this file is called "referencexmu.dat".  Sometimes, it is called
   "reference_eels.dat".
* An archive of the full reference calculation, called "REFERENCE.zip".  This archive extracts
   to a subdirectory "REFERENCE/" containing all files pertaining to the calculation.
   

You can run any example calculation, either by :
* opening "examples/ELNES/Cu/feff.inp" in the JFEFF GUI; or
* "cd examples/ELNES/Cu/feff.inp ; feff9"  on the command line (linux/mac)

After running the calculation, you can compare the produced spectrum in "xmu.dat" to the provided
reference in "referencexmu.dat".  For example, in gnuplot:
> p 'xmu.dat' u 1:4,'referencexmu.dat' u 1:4
or, for EELS calculations,
> p 'eels.dat' u 1:2,'reference_eels.dat' u 1:2
The spectra should be identical or very close.

If you wish to compare intermediate files, you can unzip the REFERENCE.zip archive.
This will give you all the files we produced in a REFERENCE/ subfolder.  It is possible
that there will be small differences in numerical results or file formatting, because we
constantly update the FEFF9 code.


Do not hesitate to contact us if you require assistance.


Best regards,



The FEFF team.


