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-boun...@lists.quantum-espresso.org> on behalf of Paolo Giannozzi <p.gianno...@gmail.com> Sent: Wednesday, January 19, 2022 6:44 PM To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> Subject: Re: [QE-users] TS Dispersion On Wed, Jan 19, 2022 at 6:08 PM Carlo Nervi <carlo.ne...@unito.it<mailto:carlo.ne...@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 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.
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