What are the chances for not getting high symmetric points for a
structure when is modelled by Burai.
I have modelled a Ga2O3 unit cell and from modeler when i project it along
the miller indices (100) I am not getting the K points .But along the
planes like (010) (001) I am able to get the k-poin
Hi all,
Having electron charge density, I want to solve Poisson's equation to find the
electrostatic potential.
Is it wise to use pp.x and subtract the results of plot_num=2 (local ionic
potential V_bare) from plot_num=11(The V_bare + V_H potential)?
Best regards;
Mona Asadi Namin
Graduate
Forgot to mention that I used Quantum Espresso 6.6.
Il giorno sab 26 set 2020 alle ore 00:23 Carlo Nervi
ha scritto:
>
> Dear QE developers,
> I have a problem with ibrav -13.
> The volume compute at first is too small from what it should be from a cif
> file and differs if I run with ibrav=0
>
Dear QE users and developers:
I'm new to Quantum Espresso and currently focusing on the use of PWcond. I
learned from the tutorial that set lorb3d to true will write scattering states
to files wfc_*. Now I have calculated scattering states for a two-probe system
with k-points mesh kx=ky=100, a
Dear Expertise
I observed that the QE is computing the k-points one after the other. The
size of the wfc file(s) also keeps increasing with the number of computed k
points, though all eigenvalues in the prefix.save folder are stored at the
end of the calculation.
Let me say the total number of k p
