[QE-users] Query about optB86b functional
rekha sharma
rekha1997jpr at gmail.com
Wed Sep 16 08:52:34 CEST 2020
Dear Users,
I want to simulate a carbon based layered materials where I want to
use optB86b functional.
I use:
! vdw_corr='Grimme-D3', (optB86b with vdw_corr did not work so I removed
it)
input_dft='vdW-DF-ob86',
Can someone please confirm whether the regular Pseudopotentials available
on Quantum Espresso Web-Page works or for optB86b functional I need some
other PPs?
Thank you very much,
Best regards
Rekha
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