Dear Q-E (especially pwscf) developers, I was needing an evaluation of the density of states (DOS) as function of energy, integrated in a volume, rather than projected on the atomic orbitals as done by projwfc.x. The purpose was to highlight electronic states which have significant weight right outside a surface.
I have implemented its calculation, for the norm-conserving part of the charge, in projwfc.x (really, I have re-adapted to the CVS version my previous implementation, with refence to previous discussion on this forum: http://www.democritos.it/pipermail/pw_forum/2008-September/010005.html ). The use of the norm-conserving part only was because the augmentation part does not contribute far from the atoms (the same is done when plotting STM images by pp.x). Conversely, near the atoms, the projection on atomic orbitals as currently implemented is probably more suited. It would be nice, in my opinion, to have this feature embedded in the espresso release. Yet I don't know if this opinion is shared among the users/developers, and the details of its best incorporation. I can provide the source code (only projwfc.f90 was modified) and a working example if that is of common interest. Maybe, the easiest way is that I get contacted by some of the developers for the details, directly or via the forum. Please let me know. Best regards, Guido Fratesi -- Guido Fratesi Dipartimento di Scienza dei Materiali Universita` degli Studi di Milano-Bicocca
