[Pw_forum] k-resolved DOS
fratesi at mater.unimib.it
Tue Feb 14 10:45:20 CET 2012
Il 02/14/2012 08:18 AM, Niharika Joshi ha scritto:
> I was trying out the example 08 (quantum espresso 4.3.2) where
> k-resolved DOS for Ni is calculated.
> I plotted the k-resolved DOS for Ni (d orbital) at just one k-point and
> then the total DOS.
> The DOS at one k-point are coming higher than the total DOS, which
> should be the other way round.
No, there's no such requirement. The k-resolved DOS does not include the
k-point weight, which is set here to unity: see Doc/INPUT_PROJWFC.
> Can anyone explain this?
> Thanking in advance.
> -Niharika Joshi
> (Project student, Indian Institute of Science Education and Research,
> Pune, India)
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> Pw_forum at pwscf.org
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