[Wien] Any way to do telnes with 1 k-point?

[Laurence Marks]

Thanks, I will test if it is comparable. I fear that xspec may be non-
relativistic do somewhat different.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Fri, Aug 30, 2019, 12:31 Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> No.
> Telnes works with the tetrahedron method only (has it built in) and by
> definition, with one k-point the DOS contains only delta-functions.
>
> My suggestions: use xspec, which for most purposes should be
> "equivalent", although fine details will be missing.
>
> For xspec one runs   tetra in order to get the DOS, and this would also
> work with one k-point when using some smearing. However, not that you
> have to use a meaningful smearing, which probably depends a lot on the
> type of states you are problem (small smearing for localized 3d (4f)
> PDOS, larger smearing for delocalized PDOS.
>
> On 8/30/19 11:27 AM, Laurence Marks wrote:
> > I tried Gauss and it did not seem to want to work; TEMPS and TETRA don't
> > seem to. Any suggestions?
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering
> > Northwestern University
> > http://www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
> > Corrosion in 4D: http://www.numis.northwestern.edu/MURI
> > <http://www.numis.northwestern.edu/MURI>
> > Co-Editor, Acta Cryst A
> > "Research is to see what everybody else has seen, and to think what
> > nobody else has thought"
> > Albert Szent-Gyorgi
> >
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>                                        P.Blaha
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