[Pw_forum] DOS at specific K points in Brillouin Zone

Guido Fratesi fratesi at mater.unimib.it
Mon May 2 10:00:10 CEST 2016

On 01/05/2016 10:33, Kanak Datta wrote:
> In projected density of states calculation, how can I calculate DOS at 
> specific K point say, Gamma, M and other symmetry point in the 
> Brillouin zone?

Dear Kanak,
you can do in two ways:

1) do a NSCF or band calculation with only one k-point, then do projwfc 
(repeat for each k-point)

2) do a NSCF or band calculation including those k-points (e.g. for a 
path in the Brillouin zone), then do projwfc.x with kresolveddos=.true.
The PDOS at each k-point will be saved in the *.pdos_atm* files. (see 
espresso-5.4.0/PP/examples/example02 for an example).

Hope this helps.
Guido Fratesi
Università di Milano (Italy)

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