Dear Yves and Quantum Espresso friends, For the following elements: Pd, Pt, H, C, O.
Indeed, it is for Pd and Pt slabs, with CO, CHx and CHxOy adsorbates. I have read in some e-mails about the instability issues. Maybe there are some workarounds/best practices. 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 [email protected]<mailto:[email protected]> [cid:[email protected]] On 25 Sep 2019, at 15:26, Yves Ferro <[email protected]<mailto:[email protected]>> wrote: 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 [email protected]<mailto:[email protected]> ___________________________________________ Le 25 sept. 2019 à 15:03, Offermans Willem <[email protected]<mailto:[email protected]>> 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, 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 [email protected]<mailto:[email protected]> <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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
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