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 <[email protected]> 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 <[email protected]> on behalf of > Paolo Giannozzi <[email protected]> > *Sent:* Wednesday, January 19, 2022 6:44 PM > *To:* Quantum ESPRESSO users Forum <[email protected]> > *Subject:* Re: [QE-users] TS Dispersion > > On Wed, Jan 19, 2022 at 6:08 PM Carlo Nervi <[email protected]> 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 > > This email and any attachments are intended solely for the use of the > named recipients. If you are not the intended recipient you must not use, > disclose, copy or distribute this email or any of its attachments and > should notify the sender immediately and delete this email from your > system. UK Research and Innovation (UKRI) has taken every reasonable > precaution to minimise risk of this email or any attachments containing > viruses or malware but the recipient should carry out its own virus and > malware checks before opening the attachments. UKRI does not accept any > liability for any losses or damages which the recipient may sustain due to > presence of any viruses. > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- ------------------------------------------------------------ Prof. Carlo Nervi [email protected] Tel:+39 0116707507/8 Fax: +39 0116707855 - Dipartimento di Chimica, via P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/ *ICCC2020 has been postponed at 2022* ICCC 2022 28 August - 2 September 2022, Rimini, Italy: http://www.iccc2020.com International Conference on Coordination Chemistry (ICCC 2022)
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