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
Paolo On Thu, May 12, 2016 at 8:22 PM, Matthieu Fortin-Deschênes < [email protected]> 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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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