[Pw_forum] negative occupation number

Dear PW-community, I am trying to calculate DOS (nspin=1) of hydrogen/corrugated_graphene system and I see negative occupation numbers such as "-0.0367" in my output file for "calculation='nscf'. Any thoughts ? The input file for "calculation=nscf" is calculation='nscf', title='',

[Pw_forum] plot_num==9

Hello, Does plot_num==9 (without spin-orbit interactions) work with QE-5.0.2 ? I am getting some absurd numbers, I checked the source code ... seems to be connected to the subroutine "do_rdg" and the only comment being that it does not work for non-collinear spins ... Thanks, Partha Partha

[Pw_forum] band_structure_xmgrace

Hi All, Two Questions regarding the plotting of band_structure: 1) x-axis in the xmgrace compatible file: is it kx, ky or kz or |k| ? 2) PW v.4.3.2 - is it able to produce the gnuplot compatible band-structure file ? I tried to use the plot_2d option but its giving me errors Thanks,

[Pw_forum] band population / smearing parameter

in that manner ? Partha Pratim Pal Postdoctoral Research Scholar Seideman Group Department of Chemistry Northwestern University Evanston, IL 60208 USA On Mon, Dec 9, 2013 at 3:57 PM, Paolo Giannozzi wrote: > On Mon, 2013-12-09 at 11:18 -0600, Partha Pal wrote > > > I tried using "v

[Pw_forum] band population / smearing parameter

ch might have the answer I am looking for. Thanks, Partha Partha Pratim Pal Postdoctoral Research Scholar Seideman Group Department of Chemistry Northwestern University Evanston, IL 60208 USA On Wed, Dec 4, 2013 at 1:39 AM, Paolo Giannozzi wrote: > On Tue, 2013-12-03 at 15:56 -0600, Part

[Pw_forum] band population / smearing parameter

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