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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140824/f764e49c/attachment.html
