[QE-users] TS Dispersion

[Johannes Meusburger - STFC UKRI]

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<mailto: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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