[Wien] New and old OPTIC calculations.

[Peter Blaha]

I got some response from C.Ambrosch-Draxl, the author of optics.

OPT1 is a new routine replacing noculc in some "degenerate" cases, i.e. when 
eigenvalues are very similar on the different vertices of a tetrahedron. It 
should be more accurate than noculc.



Robertson Burgess schrieb:
> Dear Wien Users,
> I have been calculating the optical properties, in particular the eloss,
> for slabs of aluminium, and as I've mentioned on this mailing list
> before, there's been quite noticeable differences between old versions
> of WIEN (around WIEN2k_03) and the most recent. These changes originate
> within the JOINT routine. I was looking through the code and I'm pretty
> sure the differences must occur within the OPT1 subroutine. The old
> version of WIEN does not have the OPT1 subroutine, whereas the new
> version, which gives optical properties very different, does. I was
> wondering what is the purpose of the OPT1 subroutine, and why was it
> entered into the code? In particular, how does it differ in the intended
> output from the NOCULC subroutine?
> 
> Many thanks,
> Bob Burgess
> University of Newcastle
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> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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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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Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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