Thanks Giuseppe,
I assume you are referring to these SG15 ONCVs;
http://www.quantum-simulation.org/potentials/sg15_oncv/.
And, as you mention, Rappe et al have recently created a PBE0 PP;
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.97.085130, not sure how
to get hold of it though?
Chris
On 15/08/2018 18:29, "users on behalf of Giuseppe Mattioli"
<users-boun...@lists.quantum-espresso.org on behalf of
giuseppe.matti...@ism.cnr.it> wrote:
Dear Chris
EXX functionals currently work very well in QE. Recent versions
implement the automatically compressed exchange algorithm as a default
solver for exx which speeds up the job. Please play also around with
two very useful keys such as ecutfock (cutoff for Fock density,
ecutfock=ecutwfc is very fast, ecutfock=2*ecutwfc is very accurate)
and adaptive_thresh (sorry if it is misspelled, I’m quoting by
hearth), which lowers the wfc threshold of inner scf cycles far from
convergence. However, this nice report holds in my (quite large)
experience only if you use norm conserving pseudopotentials: the
calculation is more stable and also faster (density cutoff is quite a
bottleneck). ONCV PPs may be a nice starting point, but you must stick
to PBE. An implementation of native EXX PPs would be a very good
improvement. AFAIK, there is an experimental implementation in the
generation of PBE0 PPs in OPIUM, but I have never tested it.
HTH
Giuseppe
chris sewell <chrisj_sew...@hotmail.com> ha scritto:
> I’m well versed in the theory of PBE0 and HSE06 (having used them in
> the CRYSTAL code), but to implement in QE (and plane-wave codes in
> general) is there any additional considerations?
>
> As far as I understand, there is currently no pseudopotentials
> specifically available for HSE/PBE0?
>
> Can I then simply use my setup for PBE+PAW, with for example this
> pseudopotential; Fe.pbe-spn-kjpaw_psl.0.2.1.UPF, and add the option:
> input_dft='HSE' (and optionally set the alpha and screening
> parameters)?
>
> I hope this is not a repeat of a previous question, but the only
> information I could find was in a 2010 post;
> http://lists.quantum-espresso.org/pipermail/users/2010-May/016986.html
>
> Kind Regards,
> Chris
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.matti...@ism.cnr.it>
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