[Wien] TEMP weights for optics

[Laurence Marks]

There is an (experimental) DOOS flag (first line of case.in2) which
will output the weights scaled by the Fermi-Dirac occupancy. Strictly
speaking one probably needs to modify other code to change from a
tetrahedron integration to a simple sum (it's a Simpson integration)
and this might work...

On 10/2/06, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> For sure I know that you really need a "tetrahedral" k-mesh, since joint
> uses the tetrahedron method.
> And these weight files are used in joint/arbdos.f (FC), which is a
> tetrahedron-integration routine.
>
> Maybe it would work with weights generated from TEMP too ?
>
> georg at chem.au.dk schrieb:
> > Hi all
> >
> >  I was trying to simulate the influence of temperature on the optical
> > conductivity. As far as I understand the simplest way to do this would be to
> > simply rerun joint with different weight files corresponding to different fermi
> > functions.
> >
> > However, I can see that lapw2.F only outputs the weight files if the
> > TETRA,ROOT or ALL  integration routines. Alas using TEMP doesn't give a weight
> > file. Is there any reason for this?
> >
> >  Best wishes
> >    Georg
>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> 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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-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu