[Pw_forum] hse06 vs pbe0

florence liu florenceliu86 at gmail.com
Mon Sep 17 08:17:49 CEST 2012

Dear all,
i am trying various hydride functionals for my calculations, and 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. Has any body compared
the computation time required for these two functionals in QE?

 my input for both the PBE0 and HSE06 calculations are like

    ibrav=  0,  nat=  32, ntyp= 1,
    ecutwfc = 58.79798, occupations='smearing', smearing='gaussian',
    degauss= 0.00367487

The functional are specified via the pseudopotential.
The output shows "Exchange-correlation      = PBE0 ( 6 4 8 4 0)" and
"Exchange-correlation      = HSE ( 1 412 4 0)", so QE should have taken the
right functionals.

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? If so, what do i have to change in
order to get the current geometry?

best wishes,


TU Munich
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120917/0825fcb1/attachment.html>

More information about the users mailing list