[Pw_forum] Grimme C_ij for epitaxial graphene

Paolo Giannozzi p.giannozzi at gmail.com
Thu May 12 22:03:59 CEST 2016

There is no way I think to do what you want other than modifying the code:
Modules/mm_dispersions.f90. It is clearly written and commented so it is
not difficult to locate the places to modify


On Thu, May 12, 2016 at 8:22 PM, Matthieu Fortin-Deschênes <
matthieu.fortin-deschenes at polymtl.ca> wrote:

> Hi all,
> I'm trying to calculate some basic properties of graphene on various
> substrates using Grimme correction for VdW interactions. The Grimme
> corrections seem to deteriorate the results (lattice parameter and
> binding energy) of the graphene as well of the substrate compared to
> experimental results.
> I was wondering if it's possible to set C_ij=0 for i=j (no correction
> for C-C interactions, as well as substrate-substrate interaction), but
> non-zero C_ij for graphene-substrate interactions. As far as i know,
> C_i are defined for each element and C_ij is calculated from
> sqrt(C_i*C_j). I would like to set all C_ij by myself.
> Thank you
> Matthieu Fortin-Deschênes
> Polytechnique Montreal
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Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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