[Pw_forum] vdw-df2

[Ary Junior]

Hi, everything is ok in Modules/funct.f90 from QE-4.3.2. There is a typo in
the comment.

   else if ('VDW-DF2' .EQ. TRIM(dftout) ) then
    ! Special case vdW-DF2
       call set_dft_value (iexch, 0)
       call set_dft_value (icorr, 4)
       call set_dft_value (igcx, 13)
       call set_dft_value (igcc, 0)
       call set_dft_value (inlc, 2)
       dft_defined = .true.

    else if ('VDW-DF' .EQ. TRIM(dftout)) then
    ! Special case vdW-DF
       call set_dft_value (iexch, 1)
       call set_dft_value (icorr, 4)
       call set_dft_value (igcx, 4)
       call set_dft_value (igcc, 0)
       call set_dft_value (inlc, 1)
       dft_defined = .true.

All the best,

Ary Junior

Universidade Federal de Juiz de Fora - Brasil

On Wed, Aug 29, 2012 at 10:10 PM, florence liu <florenceliu86 at gmail.com>wrote:

> Dear all,
> i have been looking through the file Modules/funct.f90 and i have found
> something which confuses me a little.
> according to the file the vdw-df2 functional is "defined" as
> "sla+pw+rpb+vdw2". however the corresponding reference (Lee et al., Phys.
> Rev. B 82, 081101 (2010)) mentions that the the revPBE exchange is replaced
> by the PW86 exchange. Doesn't that mean that the vdw-df2 should rather be
> "nox+pw+rw86+vdw2" ? or am i totally wrong?
>
> best wishes,
>
> florence
>
> TU Munich
>
>
>
> _______________________________________________
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>


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