[Pw_forum] C6 unit

[Mohamad Moadeli]

Thank you so much


On Tue, Aug 19, 2014 at 1:29 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> On Sun, 2014-08-17 at 23:27 +0430, Mohamad Moadeli wrote:
> >
> > I am doing calculations with QE and I am trying to use DFT-D for a
> > combined system, but I do not know what the unit of C6 coefficient is?
> > (as implemented)
>
> from the Modules/mm_dispersion.f90 file:
>
>       ! vdw C6 and radii for the first 86 atoms for the DFTD2 method
>       ! Data from the DFT-D2 section of the dftd3.f file found on
> S.Grimme's home page:
>       !
>
> http://www.thch.uni-bonn.de/tc/index.php?section=downloads&subsection=DFT-D3
>       ! See also S. Grimme, J. Comp. Chem., 27, 1787 (2006)
>       ! First  column: C6, converted to Ry*Bohr^6 units
>       ! (in the paper: J*nm^6/mol, conversion factor: 1 J*nm^6/mol =
> 34.69 Ry*Bohr^6)
>       ! Second column: radii, in Bohr (in the paper they are in A)
>       !
>       DATA vdw_coeffs / &
>          4.857,    1.892,&
> ...
>
> P.
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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