[Pw_forum] band population / smearing parameter

Partha Pal pppal at mtu.edu
Tue Dec 3 22:56:18 CET 2013

Dear All,

I am looking to "fine tune" the smearing parameter (degauss=? with gaussian
smearing) of a hydrogen_graphene system to estimate the smallest possible
value. I need the value of smearing to capture the  "true broadening" of
the peak in hydrogen PDOS/LDOS when it interacts with the quasi-continuum
states of graphene.
(a) One way to estimate the smearing parameter is to look at the population
of the bands and make sure that the bands above the Fermi level are
"truly/nearly empty". Is there a way I can get the band population in an
output file ?
(b) If there is no way I can check the band population what will be a good
"trick" to estimate the smearing factor ?



Partha Pratim Pal
Postdoctoral Research Scholar
Department of Chemistry
Northwestern University
Evanston, IL 60208
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