On Fri, 2013-04-26 at 21:50 +0200, David Grifith wrote:
> when I set smoothing=0.3 as I did in the old versions of q/e the > recent version ignores the smoothing procedure and does nothing to > smooth the PDOS graph. > > I would appreciate if anyone helps me to make PDOS graphs as smooth as > DOS ones. Not sure what you define as "smooth". The DOS in a true crystal is far from smooth: it has singularities and you need the tetrahedron method to have a good DOS. With gaussian broadening, you may need a relatively large broadening or else you will get a series of spikes, but then you miss the singularities. dos.x can calculate DOS using tetrahedra (this is what it should do according to your input data). projwfc.x cannot calculate PDOS with tetrahedra, if I remember correctly. More exactly: it could, provided somebody take the existing code that calculates the PDOS for phonons (it should be routine dos_gam in matdyn.f90), adapts it to electrons. Anyway: without a simple test (with outputs) and a definition of what are the "old" and "recent" versions, it is hard to say more. I do not remember any recent change in the DOS-producing codes that may explain the phenomenology you describe. Paolo -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
