[Wien] some elnes scripts

[Jorissen Kevin]

Hi, here are the scripts mentioned a few days ago.  They should be fairly simple to use :
1/ For every element in the unit cell that you want the elnes of, provide a template case.inneselement (eg case.innesTi, case.innesAl) containing the correct edge onset, energy splitting, core state, etc.
2/ Run the script elnesofunitcell.  It will scan your case.struct, try to find a template corresponding to each element, and run initelnes-tetra-telnes for every inequivalent atom (summing over equivalent positions) which has a template. (eg, you might get case.telnesTi1, case.telnesTi2, and case.telnesAl1 ...).
3/ Now run the script sumelnesses.  It will sum all contributions from atoms of the same Z.  So it will create case.telnesTisum = case.telnesTi1+case.telnesTi2.
 
If there are any problems (haven't used them for a little while), I will help you.
Remarks :
*For spin-polarized systems, we'll have to modify the scripts to let them do up and down.
*For H calculations, it may be necessary to modify the line containing "12 7" in the second script to "12 6".
*The second script uses the little fortran program 'tel' to sum the spectra (it does some very basic file manipulation).  It has to be available or replaced by something of your preference.
 
good luck,
Kevin.
PS If P. Blaha has no objection or suggestions for improvement, he's welcome to add the scripts to the telnes package.
 
 
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