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) _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
