For D3Q code users,
In the D3Q code, is there a way to calculate thermal conductivity with hole
doping or with vacancies?
Thanks,
Ken
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asses are in Dalton units (mass of C^12 = 12)
>
>
>
>
> --
> Lorenzo Paulatto - Paris
> On Mar 8 2022, at 5:49 pm, kenneth senados
> wrote:
>
> Dear qe and d3q experts,
>
> I have a clarification with the d3q for thermal conductivity.
>
> Supposed I have
Dear qe and d3q experts,
I have a clarification with the d3q for thermal conductivity.
Supposed I have a system i.e., A2B1-xCx where A,B and C are atoms of a
material and I did a VCA for this atom for x=0.2.
I then do a pw.x, then a ph.x then a d3q.x calculation to get the thermal
k. Is it
Dear QE Users,
I am studying the tutorial files for banduppy used for band unfolding.
I would like to ask how this "K_POINTS crystal" below has been generated.
I tried kpoints.x but the kpoints below does not match with the output of
kpoints.x
ctory.
>
> Best,
>
> Oliviero Andreussi
> --
> Assistant Professor
> Department of Physics
> University of North Texas
> Email: oliviero.andreu...@unt.edu
> Phone: +1-(940)-369-5316
> Skype: olivieroandreussi
> Web: https://www.materialab.org
>
> On Nov
rst time to encounter this issue after compiling QE, it
> is more likely that there were errors thrown during compilation (you may
> need to check the compilation logs)
> or you can run QE (*pw.x*) in debug mode to see more details on the error.
>
> On Mon, Nov 29, 2021 at 10:04 AM kenneth senados &
Good day! I Need help with the segmentation fault encountered while running
examples in Tutorial 2016 in QE 6.8. The file is Tutorial 2016 >
DAY1-TOTAL_ENERGY > PART 4. This is the one for aluminum.
In the part of an scf input file, I noticed that
.
.
occupations='smearing'
Results to
