Dear QE Users,
Is it possible to output the core electron energy with QE? I am hoping to use
the core energy as a reference for electronic band shifts as a result of atomic
displacement.
Thank you,
Vahid
Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifa
Dear Lucas
The inputs nk1, nk2, nk3 and ndos are relevant to the phonon DOS calculation.
As you saw in your tests, these inputs do not seem to affect the calculates
critical temperatures. I also observed the same outcome in my calculations.
I'm not an expert, and hopefully, someone from the dev
Thank you, will be fixed - Paolo
On Thu, Jun 11, 2020 at 10:55 AM Mauro Sgroi
wrote:
> Dear Paolo,
> I tested the patch.
> Now it works fine. Apart from the fact that in the dynamical matrix file
> there is a missing space between the number of atoms and the ibrav.
>
> Dynamical matrix file
> No
Greetings
While performing some tests on calculating superconducting Tc via interpolation
using PHonon, I noticed that my final Tc results seemed independent from inputs
of matdyn.x (nk1, nk2, nk3 and ndos).
Is this behaviour expected? How can it be that the Tc results do not depend on
how dens
Hello everyone,
I'm a new user of QE-6.5. and I'm following the first tutorials on QE official
website (https://gitlab.com/QEF/material-for-ljubljana-qe-summer-school).
In the 2nd example of Day 1 training, the band structure of graphene should be
calculated from the given input files: pw.gra
Dear Paolo,
I tested the patch.
Now it works fine. Apart from the fact that in the dynamical matrix file
there is a missing space between the number of atoms and the ibrav.
Dynamical matrix file
Normal modes for LTS
3 24-13 11.6858807 1.7310209 1.9612353 0.000 -0.1716636
0.000
