output during non SCF runs
Posted: Fri Mar 26, 2010 6:57 pm
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)
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)