Hello,
I find that Lin Lin's ACE (Adaptively Compressed Exchange) for hybrid
functionals is implemented in the espresso-6.0-beta version.
I am interested in using/testing this functionality. Is it possible to
provide the necessary keywords related to ACE or the place to find it?
Thank you very m
Dear Environ users,
I have compile Environ 0.2 with QE v.5.3.0 and I am trying to run
example01 using my own input format, so I extract the essential parts
from the run_example.sh as h2o.in and environ.in. These 2 input files
are placed in the same directory.
Then I called mpirun -np 24 ./pw
Dear QE users,
Pls I want to study the Work Function of Mo(100) surface covered with ZrO2. It
is observed experimentally that the Work Function of Mo(100) surface is about
4.3eV. However, it is reduced to about 2.1eV when covered with Zirconium oxide.
I have calculated for Workfct of Mo(100) and
Dear Ilya,
I think the discussion is quite full already, but maybe I can add a few details
on the Environ module, which may be of some use in your application, similarly
to what Giuseppe already said.
Environ allows to introduce a continuum dielectric medium in your simulation
cell, this was
Thomas:
> I don't know of any way of introducing a image charge in the
> metallic slab by hand...
well, I would envision a "quick-and-dirty" implementation as follows:
determine the position of a "mirror plane", which has to be somewhere
closeby to the surface of a real slab, add classical forces
Dear Ilya,
Guiseppe is right and this is also the only way I think you can get
the image charge. You have to use the neutral Cl (i.e. no core
hole), put an extra electron, and force it to stay on Cl. This you
can try with +U (or SIC? or constrained DFT?). Anyway, in this
case you can end up with a
