[Q-e-developers] Implementation of PDOS resolved in k-space

[Guido Fratesi]

Dear QE developers,

   for my own research I was finding helpful to evaluate the PDOS (as of 
projwfc.x) but resolved in k-space. For example, to highlight the surface 
states of a Au(111) slab (see figure in attachment). I'd like to share its 
implementation, if this is of interest.
   I know it's a small and trivial modification, and that one can get the same 
result by running several nscf/pdos calculations (one for each k-point), but it 
quickly becomes more cumbersone.

   I am posting thel modified projwfc.f90 which does not sum the PDOS over the 
k-points, if a variable tkresolved=.true. (otherwise, the output is as usual). 
Only the routine "partialdos" is edited.
   In the attached archive you can also find a test example (bulk calculation of 
Cu, showing separation of the bands into s-d components).

   Currently, the variable "tkresolved" is hard coded; furthermore, of the 
various "partialdos" routines, only the plain one contains the above 
modifications. If this is of interest, I would be happy to finalize these 
issues.

I look forward for your comments.
Best wishes,
Guido Fratesi

-- 
Guido Fratesi

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

Phone: +39 02 6448 5183
email: fratesi at mater.unimib.it
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