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