[Wien] TELNES Phosphorus L23 and L1 edge

[Kevin Jorissen]

The small bump you are seeing in your L23 calculation is indeed NOT the L1 spectrum. You must calculate that separately. Each calculation of telnes calculates only excitations from the specified core state. 

There is no automated way. It seems easy enough to just calculate twice and add the results, as they are simple additive. It doesn't seem worth it to me to make the interface more complicated to automate several edges. 

I do have such functionality in the FEFF code but that is somewhat easier for reasons of methodology and efficiency. 

If you need to do many calculations (eg you're scanning a large set of lattice constants etc), a fairly straightforward script can call telnes twice, create a global energy grid, possibly interpolate the spectra, and sum them for each of your cases. This would be the current recommended way. You could also eg read individual spectrum files in MatLab and manipulate the arrays in s more interactive way. 

However I'm very willing to listen to your use case in more detail and be convinced. If there is a genuine use case, I'm happy to do the work to support it. 

Community input beyond the OP is also welcome. 

Cheers

Kevin





> On Mar 11, 2015, at 10:34 AM, massimiliano amato <mamato84 at gmail.com> wrote:
> 
> Dear WIEN2k users,
> I want to calculate the EEL spectra of phosphorus.
> In particular, I would be interested in simulate the spectrum in the range between 120 and 220 eV, which should include both L23 (around 132 eV) and L1 (around 189 eV) edges.
> The problem is that with TELNES I can select only one edge (L23 OR L1): if I select the L23 edge, the calculated spectrum shows a very small peak which can be distinguished in correspondance of the L1 resonance, but with a relative intensity negligible if compared with experimental spectra. 
> Therefore to obtain the "total" spectra, I can only simulate indipendently sum up the single spectra of L23 and L1 edges. 
> Is there any way to improve this calculation and simulate simultaneously L23 and L1 edges in the same spectra?
> This question could be obviously extended to all cases in which more than one edge fall in the same spectral region.
> Thank you in advance for your attention,
> kind regards
> 
> Massimiliano Amato
> Distretto Tecnologico Sicilia Micro e Nano Sistemi
> VIII Strada, 5 - zona industriale - 95121 Catania (Italy)
> 
> 
>  
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