Hello everybody,
I have a (very small) feature request. I can not really implement it myself, as the scprqt routine is unreadable and too complex, and I'm not even sure it is the place to code.
I would like a non-scf run to print out a line (at least to log) with the convergence of the wfr as a function of iteration. As it stands, it prints out nothing until the end of the convergence (as we are in a single "scf" step). For large and complex systems I have no idea what is going on or how much longer it will take, and my nonSCF runs can last weeks.
Would someone who knows where to put this add a small print statement? I would like the equivalent of
ETOT xx xx xxx xx
in the non-SCF case. Pretty please. With sugar on top.
cheers
Matthieu
(COTFC)
output during non SCF runs
output during non SCF runs
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium