# GaN potential: A. Bere, and A. Serra, Phil. Mag. 86, 2159(2006) # note that the parameters for this literature potential are pairwise # so that there are some flexibility in the way the # parameters can be entered. As one way, we assume that # lambda_ijk is equal to lambda_ik and eps_ijk is # equal to sqrt(lambda_ij*eps_ij*lambda_ik*eps_ik)/lambda_ik, # and all other parameters in the ijk line are for ik. # These entries are in LAMMPS "metal" units: # A = eV; lambda,cut,cutc = Angstroms; eta,kappa,ac,bc,az,bz = Angstoms^-1; gamma3,gamma4 = rad^-2; thetabar3,thetabar4 = rad # other quantities are unitless # # z n A lambda eta kappa ac bc az bz C3 C4 A3 A4 gamma3 gamma4 thetabar3 thetabar4 cut cutc # B B B 3 2 0.3042 0.0 0.0 3.3 0.038 1 2.2 10 1.0 .03 2.0 2.0 0.05 0.05 2.0943951 1.9111355 3 10.6 O O O -2 8 0.3312 0.0 0.0 3.8 0.038 1 2.2 10 1.0 .03 2.0 2.0 0.05 0.05 2.0943951 1.9111355 3 10.6 B B O 0 0 0.0 0.0 0.0 0.0 0.0 0 0.0 0 1.0 .03 2.0 2.0 0.05 0.05 2.0943951 1.9111355 0 10.6 B O O 0 0 0.1578 26.02 0.25 3.04 0.038 1 2.2 10 1.0 .03 2.0 2.0 0.05 0.05 2.0943951 1.9111355 2 10.6 O B B 0 0 0.1578 26.02 0.25 3.04 0.038 1 2.2 10 1.0 .03 2.0 2.0 0.05 0.05 2.0943951 1.9111355 2 10.6 O B O 0 0 0.0 0.0 0.0 0.0 0.0 0 0.0 0 1.0 .03 2.0 2.0 0.05 0.05 2.0943951 1.9111355 0 10.6 O O B 0 0 0.0 0.0 0.0 0.0 0.0 0 0.0 0 1.0 .03 2.0 2.0 0.05 0.05 2.0943951 1.9111355 0 10.6 B O B 0 0 0.0 0.0 0.0 0.0 0.0 0 0.0 0 1.0 .03 2.0 2.0 0.05 0.05 2.0943951 1.9111355 0 10.6