Dear Nicola, > In the recently developed version 3.0 of Espresso, the CP code > can also do Born-Oppenheimer moelcular dynamics with variable > occupations (we have a 1997 PRL on that). > > It probably needs a few more weeks of testing to make sure > everything is ironed out, but that would be the first choice to > deal with system that are really metallic (the electronic thermostat > helps only if the loss of adiabiticity is small).
what is the advantage of this approach with respect to the standard scf+smearing that is implemented in PWscf ? carlo
