[Pw_forum] DOS at specific K points in Brillouin Zone
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?
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.
Università di Milano (Italy)
More information about the users