[Pw_forum] smoothing PDOS issue (QE 5.0.2)

David Grifith david.grifith at gmail.com
Fri Apr 26 21:50:04 CEST 2013


Hi

I usually use the following setting for DOS calculations and the resulting
DOS graphs are so smooth.

scf:
occupation='smearing'
smearing='gaussian'
degauss=0.001

nscf:
occupations='tetrahedra'

&dos:
DeltaE=0.1


but it seems that in the recent version of q/e the "smoothing"  has been
removed and using the following setting my PDOS graphs are not smooth
anymore.

&projwfc
DeltaE=0.01 , ngauss=0 , degauss=0.001

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. Many Thanks


-- 
Sincerely Yours
David G.
JCU
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