Dear Michal
rVV10 is defined in Modules/funct.f90
! "rvv10" = "sla+pw+rw86+pbc+vv10" = rVV10
The definition of the xc correlation part is different than that of PBE
! "pbe" = "sla+pw+pbx+pbc" = PBE
To be *very accurate* you should therefore regenerate pseudopotentials
in close agreement with this recipe,
"sla+pw+rw86+pbc"
which can be done by using ld1.x, or you can test if you obtain very
close results by using PBE pseudopotentials, more easy to find.
HTH
Giuseppe
Michal Krompiec <[email protected]> ha scritto:
Hello,
Is it possible to use PBE + rVV10 (or PBE+rVV10L( in QE, as described in
https://arxiv.org/abs/1612.03524 ?
Thanks,
Michal Krompiec
University of Southampton & Merck KGaA
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
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E-mail: <[email protected]>
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