<div dir="auto">Thanks, I will test if it is comparable. I fear that xspec may be non- relativistic do somewhat different.<br><br><div data-smartmail="gmail_signature">---<br>Prof Laurence Marks<br>"Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Aug 30, 2019, 12:31 Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">No.<br>
Telnes works with the tetrahedron method only (has it built in) and by <br>
definition, with one k-point the DOS contains only delta-functions.<br>
<br>
My suggestions: use xspec, which for most purposes should be <br>
"equivalent", although fine details will be missing.<br>
<br>
For xspec one runs tetra in order to get the DOS, and this would also <br>
work with one k-point when using some smearing. However, not that you <br>
have to use a meaningful smearing, which probably depends a lot on the <br>
type of states you are problem (small smearing for localized 3d (4f) <br>
PDOS, larger smearing for delocalized PDOS.<br>
<br>
On 8/30/19 11:27 AM, Laurence Marks wrote:<br>
> I tried Gauss and it did not seem to want to work; TEMPS and TETRA don't <br>
> seem to. Any suggestions?<br>
> <br>
> -- <br>
> Professor Laurence Marks<br>
> Department of Materials Science and Engineering<br>
> Northwestern University<br>
> <a href="http://www.numis.northwestern.edu" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu</a> <<a href="http://www.numis.northwestern.edu/" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu/</a>><br>
> Corrosion in 4D: <a href="http://www.numis.northwestern.edu/MURI" rel="noreferrer noreferrer" target="_blank">http://www.numis.northwestern.edu/MURI</a> <br>
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> Co-Editor, Acta Cryst A<br>
> "Research is to see what everybody else has seen, and to think what <br>
> nobody else has thought"<br>
> Albert Szent-Gyorgi<br>
> <br>
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