[QE-users] MO6-L functional

[Offermans Willem]

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

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 25 Sep 2019, at 15:26, Yves Ferro <yves.ferro at univ-amu.fr<mailto:yves.ferro at univ-amu.fr>> 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
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<mailto: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,
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>

<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 users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
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 users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
https://lists.quantum-espresso.org/mailman/listinfo/users

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190925/729a63ae/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: vito.jpg
Type: image/jpeg
Size: 15232 bytes
Desc: vito.jpg
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190925/729a63ae/attachment.jpg>