[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130426/b6555d08/attachment.html>
More information about the users
mailing list