[QE-users] XC functional

Offermans Willem willem.offermans at vito.be
Fri May 10 10:56:29 CEST 2019


Dear Quantum Espresso friends,

I’m relatively new to QE. So sorry for a possible stupid question, but what does

Exchange-correlation      = SLA PW PBX PBC ( 1  4  3  4 0 0)

in the output mean?

The PAW data set says:

H.pbe-kjpaw_psl.1.0.0.UPF

So, I assumed PBE to be exchange–correlation functional.



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]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190510/d6f745d9/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/20190510/d6f745d9/attachment.jpg>


More information about the users mailing list