[QE-users] MO6-L functional

[Yves Ferro]

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.ferro at univ-amu.fr <mailto:yves.ferro at univ-amu.fr>
___________________________________________




> Le 25 sept. 2019 à 15:03, Offermans Willem <willem.offermans at 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.Offermans at Vito.be <mailto:Willem.Offermans at Vito.be>
> 
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