[Wien] Optical properties for new and old WIEN

[Robertson Burgess]

Sorry, I should have mentioned these things perviously.
Epsilon in the two components are similar between the old and new WIEN
codes, but again there are noticeable differences. These are most
noticeable towards the lower end.

We have run these calculations with bulk aluminium, and found that both
codes agreed very well on the plasmon response.

Many thanks
Bob Burgess

>>> Peter Blaha <pblaha at theochem.tuwien.ac.at> 06/28/07 5:54 PM >>>
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
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