[Pw_forum] k-resolved DOS

Guido Fratesi fratesi at mater.unimib.it
Tue Feb 14 10:45:20 CET 2012

Dear Niharika,

Il 02/14/2012 08:18 AM, Niharika Joshi ha scritto:
> Hello,
> 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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Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy

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