[Pw_forum] Pseudopotentials for non-local optimized vDW-DF functionals

[Ary Junior]

Hi,

As described in [PRL 103, 096102 (2009)], the exchange is the GGA described
in [PRL 80, 890 (1998)] (revPBE), which is the same of [PRL 77 , 3865
(1996)] (PBE), but with a different value for the empirical coefficient
kappa. See the parameters in the subroutine pbex in the file
flib/functionals.f90

  ! parameters of the functional
  real(DP) :: k (6), mu(6), ev(6)
  !           pbe        rpbe        pbesol   pbeq2d      optB88  optB86b
  data k / 0.804_DP,   1.2450D0,   0.804_DP , 0.804_DP ,    0.0 ,  0.0 /, &
       mu/ 0.21951_DP, 0.21951_DP, 0.12345679012345679012_DP,             &
                                   0.12345679012345679,     0.22 , 0.1234/,
&
       ev / 1.647127_DP, 0.980118_DP, 0.017399_DP, 1.523671_DP,
0.367229_DP, &
                                   0.011282_DP /  ! a and b parameters of
Engel and Vosko

Ary Ferreira

FAPESP postdoctoral fellow
UFSCar - Brazil

On Fri, Jun 9, 2017 at 6:46 AM, Karim Elgammal <egkarim at gmail.com> wrote:

> sorry Ary for my maybe stupid question, but does this means that the Gradient
> Correction on Exchange is not replaced in the calculation by the one
> implemented in vdW-DF as well in the same fashion Gradient Correction on
> Correlation is replaced as well?
>
> Karim Elgammal
> PhD student
> KTH
>
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