[QE-users] vdW not implemented for nspin > 1 in QE 6.5

[EMANUEL ALBERTO MARTINEZ]

Thanks to all of you for the replies.
I will try to use the D3 method with my old version of QE. If it still does
not work I will try to update it to v7.0 and try again.

Regards,
Emanuel

El lun, 27 jun 2022 a las 16:45, Nicola Marzari via users (<
users at lists.quantum-espresso.org>) escribió:

>
> Also, stress can always be verified by looking at the numerical derivative
> of an energy vs strain curve, making sure the cutoffs on wfc and rho are
> large enough so that the stress tensor is converged.
>
> Nicola
>
> Sent from a tiny keyboard... Contact info:
> http://theossrv1.epfl.ch/Main/Contact
>
> > On 27 Jun 2022, at 16:01, Giuseppe Mattioli <
> giuseppe.mattioli at ism.cnr.it> wrote:
> >
> > 
> > It is not even a "problem". vdwdf stress and even vdwdf scf with nspin=2
> have been implemented only lately, after the publication of PRL 115, 136402
> (2015) for sure in the case of scf. The solution is to update QE to a newer
> version, possibly the newest, as suggested by Kazume. If you don't want to
> use it, you may try with vdw_corr='grimme-d3', that is, a totally different
> implementation of dispersion forces, with pros & cons and assuming you are
> aware of the differences.
> > HTH
> > Giuseppe
> >
> > Quoting EMANUEL ALBERTO MARTINEZ <emanuelm at ucm.es>:
> >
> >> Ok. I will try it, again ,it was a little hard to install the latest
> >> version by several incompatibilities I found.
> >>
> >>
> >> Regards
> >>
> >>> El lun, 27 jun 2022 a las 14:40, Kazume NISHIDATE (<
> nisidate at iwate-u.ac.jp>)
> >>> escribió:
> >>>
> >>>
> >>> > 2022/06/27 20:24、EMANUEL ALBERTO MARTINEZ <emanuelm at ucm.es>のメール:
> >>> >
> >>> >      I am using QE v6.5 in a HPC cluster. Could anyone please help
> me to
> >>> solve this problem?
> >>>
> >>>
> >>> First, you should update your QE to v.7.1.
> >>> (So that we can follow your question.)
> >>>
> >>>
> >>> 西館
> >>> Kazume NISHIDATE Ph.D
> >>>
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> >
> >
> > GIUSEPPE MATTIOLI
> > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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> >
> > _______________________________________________
> > The Quantum ESPRESSO community stands by the Ukrainian
> > people and expresses its concerns about the devastating
> > effects that the Russian military offensive has on their
> > country and on the free and peaceful scientific, cultural,
> > and economic cooperation amongst peoples
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
>
> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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