As Nicola said, what matters are the energy differences. Please, check that
the forces and stresses are converged. From a practical point of view that
is enough. To be happy, I prefer that the energy also converge. I think the
non convergence is the (frequent) fault of the pseudopotential. If you
Dear Vic,
as you correctly point out, differences in total energy are
very well converged in your calculations. This is all what matters.
Absolute total energies are not yet converged, but those are not
relevant or useful - if you think about, what you'll need will always
be differences in
Hello,
I seem to be having some serious trouble getting total energies to
converge as I vary
"ecutwfc" and "ecutrho". This is for a slab-model calculation, using PBE and
USPP's, for
an HF molecule reacting with the surface of Si3N4. The total energy results I
get in
representative
