Dear QE Community,
Hello.
I am interested to know how can one find the best Hubbard occupations (or the
best in a given model subspace ) in DFT+U on the fly?
The question arises from the fact that in an AIMD run which the system stays on
BO-PES, within a DFT+U an update to occupation matrices
Dear Elham,
the static dielectric constant is computed by the phonon (ph.x) code in
non-metallic crystals, just by setting epsil=.true.
See for example, step 7 of example 1 therein (PHonon/examples/example01)
If you want the electronic or phononic contribution to the complex
Dear Quantum ESPRESSO Users,
I am currently working on a project that requires the calculation of the
dielectric constant of a material, and I would like to use Quantum ESPRESSO for
this purpose.
I am reaching out to the community to ask for guidance on how to perform these
calculations
