[QE-users] TS Dispersion

[Carlo Nervi]

Yes,
we are testing and comparing planewave calculations with dftb in the same
conditions (TS and MBD).
Usually I'm using the non-local vdE-df2, which, in my experience, is
working well.
But for this particular project we need TS (and MBD).
Thanks to Paolo and to you for the reply.
Carlo


Il giorno mer 19 gen 2022 alle ore 22:20 Johannes Meusburger - STFC UKRI
via users <users at lists.quantum-espresso.org> ha scritto:

> Dear Carlo,
>
>
>
> Is there any particular reason why you want to use the TS scheme?
>
>
> If not there are several benchmarking studies (e.g.
> https://doi.org/10.1063/1.4981528 ; https://doi.org/10.1063/1.5030493 ;
> https://doi.org/10.1016/j.icarus.2021.114611)  demonstrating that the TS
> and the D2 scheme (which works with US and PAW PP in QE) perform almost
> equally well (the D2 is often even slightly better) in modelling the
> geometry and material properties of a wide range of materials. Since TS is
> not available yet with your PP, I suggest you could just use the D2 scheme
> instead if you want to stick to the SSSP pseudopotentials.
>
>
>
> HTH Johannes
>
>
>
> Johannes Meusburger
>
> ISIS Neutron and Muon Source, Oxfordshire, UK
>
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Paolo Giannozzi <p.giannozzi at gmail.com>
> *Sent:* Wednesday, January 19, 2022 6:44 PM
> *To:* Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
> *Subject:* Re: [QE-users] TS Dispersion
>
> On Wed, Jan 19, 2022 at 6:08 PM Carlo Nervi <carlo.nervi at unito.it> wrote:
>
> Anybody know whether it is a my compiler mistake or the new version of QE
> (7.0?) overrides this limitation?
>
>
> 2*no, but it's coming soon in the development version.
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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-- 

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Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
Fax: +39 0116707855      -      Dipartimento di Chimica, via
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