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 ?
Thanks, Partha Partha Pratim Pal Postdoctoral Research Scholar Department of Chemistry Northwestern University Evanston, IL 60208 USA -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131203/e271f522/attachment.html
