Dear LAMMPS and reax/c users,

Looking at reaxc_bond_orders.cpp I found

/* find corrected bond orders and their derivative coef */

bo_ij->BO = bo_ij->BO * A0_ij;

bo_ij->BO_pi = bo_ij->BO_pi * A0_ij *f1;
bo_ij->BO_pi2= bo_ij->BO_pi2* A0_ij *f1;

bo_ij->BO_s = bo_ij->BO - ( bo_ij->BO_pi + bo_ij->BO_pi2 );

but in the Supplemental Info from Chenoweth2008 paper formulas 4a state sigma, pi and double-pi bond orders should be corrected first and only then summed to give total corrected bond order, i.e., should be something like

bo_ij->BO_s = bo_ij->BO_s * A0_ij;

bo_ij->BO_pi = bo_ij->BO_pi * A0_ij *f1;
bo_ij->BO_pi2= bo_ij->BO_pi2* A0_ij *f1;

bo_ij->BO = bo_ij->BO_s + bo_ij->BO_pi + bo_ij->BO_pi2;

which is only equal to implemented code if f1 ~ 1.0.

Does anyone has a clue as to why corrected BO is being calculated like that?

Thanks,

Fabio Campolim

Ph.D. student, UFABC, Brazil