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

[Peter Blaha]

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
> www.numis.northwestern.edu <http://www.numis.northwestern.edu/>
> Corrosion in 4D: 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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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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