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 calculations are:
ecutwfc = 40 ecutrho = 400 Etot = -1504.8173322951
ecutwfc = 50 ecutrho = 500 Etot = -1505.03408093
ecutwfc = 60 ecutrho =720 Etot = -1505.12486679
