[QE-users] norm-conserving pseudopotentials for TPSS?

[Michal Krompiec]

Hi Lorenzo,
Thanks for the tip. Unfortunately, in this case it doesn't seem to help.
Best,
Michal

On Mon, 3 Jun 2019 at 08:55, Lorenzo Paulatto <paulatz at gmail.com> wrote:

> > I read in the FAQ that this could be caused by bad pseudopotentials. I
> > used norm-conserving pseudos from PseudoDojo, obtained for PBE. Is it
> > why my calculation failed? If so, how do I generate (or where do I find)
> > pseudos for TPSS?
>
> Dear Michal,
> from my limited experience, meta-GGA functionals are quite unstable, try
> to increase the Fourier transform grid a lot, i.e. you take the default
> values from the output of pw.x:
>     Dense  grid:    32557 G-vectors     FFT dimensions: (  75,  75,  75)
> ad set n1,n2 and n3 to something quiet a bit larger, ideally with small
> prime factors (2, 3 or 5), in this case it could be 128
>
> hth
>
> >
> > Thanks in advance,
> >
> > Michal Krompiec
> >
> > Merck KGaA and Univ. of Southampton
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
>
> --
> Lorenzo Paulatto - Paris
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190603/9c2ac0a6/attachment.html>