Dear Willem, For which element(s) and for what kind of system ? I cannot answer your question, but as far as I know, meta-GGA functionals and M06-L specifically are numerically quite unstable on periodic system, specifically for 2D materials where a large portion of the unit-cell contains vacuum.
Yves __________________________________________ Yves Ferro ( Aix*Marseille Université Campus de Saint-Jérôme Physique des Interactions Ioniques et Moléculaires UMR 7345 - service 322 F-13 397 Marseille cedex 20 +33 (0) 4 91 28 27 09 yves.fe...@univ-amu.fr <mailto:yves.fe...@univ-amu.fr> ___________________________________________ > Le 25 sept. 2019 à 15:03, Offermans Willem <willem.offerm...@vito.be> a écrit > : > > Dear Quantum Espresso friends, > > I plan to do some calculations with the MO6-L functional. > > According to the table: ``Main Software with Implementation of the Minnesota > Functionals``, on > https://en.wikipedia.org/wiki/Minnesota_functionals#Minnesota_06 > <https://en.wikipedia.org/wiki/Minnesota_functionals#Minnesota_06>, > MO6-L is implemented into quantum espresso. > > I want to use PAW, so I’m looking for appropriate PAW data sets. > > Does someone know where I could fetch/find the PAW data sets? > > > > Met vriendelijke groeten, > Mit freundlichen Grüßen, > With kind regards, > > > Willem Offermans > Researcher Electrocatalysis SCT > VITO NV | Boeretang 200 | 2400 Mol > Phone:+32(0)14335263 Mobile:+32(0)492182073 > > willem.offerm...@vito.be <mailto:willem.offerm...@vito.be> > > <vito.jpg> > > Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang > voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit > richting Mol, zie vito.be/route. <http://www.vito.be/route> > If you plan to visit VITO at Mol, then please note that the main entrance can > only be reached coming from Dessel-Retie and no longer coming from Mol, see > vito.be/en/contact/locations. <http://www.vito.be/en/contact/locations> > VITO Disclaimer: http://www.vito.be/e-maildisclaimer > <http://www.vito.be/e-maildisclaimer> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
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