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 Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum