[Pw_forum] hse06 vs pbe0

Paolo Giannozzi giannozz at democritos.it
Mon Sep 17 09:15:34 CEST 2012

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

Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

More information about the users mailing list