diff --git a/potentials/C.lcbop b/potentials/C.lcbop new file mode 100644 index 000000000..ef772513f --- /dev/null +++ b/potentials/C.lcbop @@ -0,0 +1,100 @@ +# 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