On Mon, 2012-09-17 at 14:17 +0800, florence liu wrote: > I have noticed that the time required for the same system calculated > with PBE0 and with HSE06 are comparable. this seems kind of strange to > me as the original publicaltion of HSE06 (Hyde et al. J Chem Phys, > 2003, 118, 8207) claims that, it should be less computationally > demanding.
with the current implementation and with plane waves, there is no advantage in using HSE wrt any other hybrid functional > An other, rather technical question, is it possible that the current > geometry in a optimization using hybrid functional is not printed in > the output, when using "standard" settings? I don't see why it shouldn't. The optimization algorithm does not depend upon the specific functional used. All it needs are forces and energies P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
