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='',
PSEUDO
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 Prat
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,
Partha
is set up 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 usi
as "wk" (which I assume is the weighting
factors) from the input k-points.
bandstruct.out gives all populations to be zero.
I am attaching SOME PARTS of both the output files and I will be happy to
read any document which might have the answer I am looking for.
Thanks,
Partha
Partha Pr
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-c