[QE-users] PBE + rVV10?

[Giuseppe Mattioli]

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 <michal.krompiec at gmail.com> 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
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