Dear Jeremy
It is not a technical problem, it is a theoretical one.
negative ions in gas phase generally yield unbound excess electrons
leading to weird results when computed at the GGA level of theory. Of
course water stabilizes OH-, and also exact exchange if you use a
hybrid
Hello,
I have just started a project using QE, and have a question regarding a
hydroxide ion in a box. When I first tried to do a relaxation with conv_thr =
1.0d-8, it started off like it was going to converge and then suddenly the
convergence went all over the place. Changing all of the
