# DATE: 2012-05-22 CONTRIBUTOR: Unknown CITATION: Los and Fasolino, Phys Rev B 68, 024107 (2003) # LCBOP # Cite as J. H. Los, A. Fasolino, # "Intrinsic long-range bond-order potential for carbon: # Performance in Monte Carlo simulations of graphitization", # Phys. Rev. B 68, 024107 (2003) 1.7 r1, AA 2.2 r2, AA 1.5 gamma1 35652.94452 A, eV 18614.83652 B1, eV 32.01993977 B2, eV 6.26781252 alpha, 1/AA, 5.83045680 beta1, 1/AA, 1.16864228 beta2, 1/AA, 0.14 d, AA, 3.3 C1, 1/AA, 220.0 C4, 1/AA/AA/AA/AA, -5434.715 C6, 1/AA/AA/AA/AA/AA/AA, 0.688316 L 1.619070 kappa, 1/AA, 1.612316 R0 5.485568 R1, 1/AA, 3.716163 r0, AA, 5.5 r1_LR, AA, 6.0 r2_LR, AA, 3.475378e-3 v1, eV, 0.0 v2 6.093133e-3 eps1, eV, 2.617755e-3 eps2, eV, 1.359381 lambda1, 1/AA, 2.073944 lambda2, 1/AA, 1e-3 eps 0.5 delta # # # # F_conj # # 6 matrices: F_0, dF_0/dx, dF_0/dy, F_1, dF_1/dx, dF_1/dy # // N_conj_ij=0 # // F_0 # // y= 0 1 2 3 x= 0.000000 0.034993 -0.009085 -0.229403 // 0 0.034993 0.000000 -0.058546 -0.147667 // 1 -0.009085 -0.058546 0.000000 -0.083991 // 2 -0.229403 -0.147667 -0.083991 0.000000 // 3 # // dF_0/dx # // y= 0 1 2 3 x= 0.000000 0.000000 0.000000 0.000000 // 0 0.000000 -0.046770 0.000000 0.072706 // 1 -0.132198 -0.073833 0.000000 0.073833 // 2 0.000000 0.000000 0.000000 0.000000 // 3 # // dF_0/dy # // y= 0 1 2 3 x= 0.000000 0.000000 -0.132198 0.000000 // 0 0.000000 -0.046770 -0.073833 0.000000 // 1 0.000000 0.000000 0.000000 0.000000 // 2 0.000000 0.072706 0.073833 0.000000 // 3 # // N_conj_ij=1 # // F_1 # // y= 0 1 2 3 x= 0.000000 0.100921 0.071525 -0.229403 // 0 0.100921 0.239564 0.010324 -0.147667 // 1 0.071525 0.010324 0.161180 -0.083991 // 2 -0.229403 -0.147667 -0.083991 0.000000 // 3 # // dF_1/dx # // y= 0 1 2 3 x= 0.000000 0.000000 0.000000 0.000000 // 0 0.000000 0.000000 0.000000 0.072706 // 1 -0.088188 -0.193615 0.000000 0.073833 // 2 0.000000 0.000000 0.000000 0.000000 // 3 # // dF_1/dy # // y= 0 1 2 3 x= 0.000000 0.000000 -0.088188 0.000000 // 0 0.000000 0.000000 -0.193615 0.000000 // 1 0.000000 0.000000 0.000000 0.000000 // 2 0.000000 0.072706 0.073833 0.000000 // 3 # # # # G # first line is x coordinates # following lines are coefficients: # each line contains coefficient for all fields # every next line contains coefficients of higher order -1 -0.5 -0.33333333 0 0.5 1 0.00548948 0.08188859 0.15709129 0.772 6.78 0 0.3 0.68633951 5.91323569 23.61845 0.5985786400000009 0.5649999999999999 1.779436125 1.206157240000003 116.9662 -1.149543040000001 -0.6884406900001245 -16.01676405000001 21.99874275999999 -187.4462 1.12715728 27.10545012000068 63.31180576499999 0 0 0 -63.9126406800001 0 0 0