[Wien] A probable bug in TELNES program

[Peter Blaha]

There's no bug in the telnes module.

You are interpreting the results in a wrong way. Wien2k sets the E-zero 
to the top of the valence band, but experiment may do it differently, 
either sets the onset to zero, or even references it to the core-energies.

It is perfectly ok to simply shift your spectrum to match experiment.

Am 29.01.2017 um 10:31 schrieb Hajar Nejati:
> Dear Wien2k developers
>
> I'm calculating the ELNES spectra of some two-dimensional materials such
> as 1T-TaS2 monolayer.
> With wien2k 11, 12, 14.2 and 16.1, the sulfur K edge spectrum of the
> monolayers tas2, vs2 and nbs2 are wrong because they are zero at the
> energy range of zero (edge) up to about 5 eV.
> I completely checked and tested my structures, and I am sure that they
> are correct.
>
> I think this is a bug that exists in the TELNES3 program of Wien2k,
> which has remained up to now.
> It is worthwhile to mention that this bug have occurred for other two
> dimensional materials that I have investigated.
>
> Let me know if more information is needed.
> Please help me what is the source of this.
>
>
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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