[Wien] Optical properties for new and old WIEN

[Peter Blaha]

Just a few questions for clarification:

Is the difference just in the eloss spectra ?

Is eps2 and eps1 fine ?

Do the problems also appear in bulk fcc Al ?


Robertson Burgess schrieb:
> Dear WIEN users,
>     Firstly many thanks for your help in the past, I have been
> calculating the optical properties for slabs of Aluminium and you have
> all been very forthcoming in helping me along in the past couple of
> months.
>     Unfortunately, after getting some very odd results using the latest
> version of WIEN, I had previously requested that an older version,
> around WIEN2k_03 be sent to me. After running identical calculations for
> a 5 atom slab of Aluminium on both the latest WIEN2k_07 and older
> WIEN2k_03, the eloss spectra look distinctly different for the two
> versions. The most notable difference is the difference in the eloss
> spectra when calculating oscillations perpendicular to, and
> perpendicular to the slab plane. In the most recent version the spectra
> were similar, with slight energy differences and intensities for the
> main peak but similar overall shape. Calculations over a range of
> thicknesses showed that this trend continued, with no clear trend
> between thickness and difference between peaks in either component. In
> the older version, however, there was a very distinct difference between
> the eloss spectra for either direction.
>       I plan on looking through the two versions of code to try and find
> where this difference could have occured, but any suggestions of where
> we might look would be very appreciative. I have attached the structure
> file I used, again it is a 5 atom thick slab of aluminium separated by
> vacuum.
> 
> Many thanks in advance,
> Bob Burgess
> University of Newcastle
> 
> 
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                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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