[Pw_forum] smoothing PDOS issue (QE 5.0.2)

[Paolo Giannozzi]

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