Dear Willem
If you look into the comments at the beginning of the file
YourQE/Modules/funct.f90 you can see that each functional is defined
by six parts. The first four are exchange type, correlation type,
gradient correction to exchange type and gradient correction to
correlation type
! "pbe" = "sla+pw+pbx+pbc" = PBE
while the last two parts (when present) are reserved to embedded van
der Waals corrections (embedded in the sense that they are not added a
posteriori as external corrections like DFT-D2 or D3). This
corresponds to six numbers that you can find in the output, to be sure
that what is computed is what you expect. The same file contains also
the meaning of all the single parts (and references to related
papers), because you can mix-and-match with functionals (if you know
what you are doing, of course ;-D)
HTH
Giuseppe
Quoting Offermans Willem <[email protected]>:
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
[email protected]<mailto:[email protected]>
[cid:[email protected]]
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
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
_______________________________________________
Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
