element(s): ['B', 'N'] AFLOW prototype label: AB_tP8_131_j_l Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.1294', '0.28730256', '0.71602778', '0.71577242'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.71602778 0. 0. ] [0.71577242 0. 0.5 ]] spacegroup = 131 cell = [[9.1294, 0, 0], [0, 9.1294, 0], [0, 0, 2.6229]] ========================================= Step Time Energy fmax BFGS: 0 14:56:27 -39.128089 13.118145 BFGS: 1 14:56:27 -40.372252 13.411253 BFGS: 2 14:56:27 -41.170895 4.560547 BFGS: 3 14:56:27 -42.861430 7.627495 BFGS: 4 14:56:27 -44.190947 12.344200 BFGS: 5 14:56:27 -45.189403 13.243407 BFGS: 6 14:56:27 -45.462556 17.490590 BFGS: 7 14:56:27 -45.915132 15.069113 BFGS: 8 14:56:27 -46.581183 13.106814 BFGS: 9 14:56:27 -47.155574 12.156080 BFGS: 10 14:56:27 -47.687072 10.856952 BFGS: 11 14:56:27 -48.061433 2.704734 BFGS: 12 14:56:27 -48.361244 2.408441 BFGS: 13 14:56:27 -48.560049 2.372126 BFGS: 14 14:56:27 -48.614840 0.652910 BFGS: 15 14:56:27 -48.615243 0.225511 BFGS: 16 14:56:27 -48.615342 0.033606 BFGS: 17 14:56:27 -48.615390 0.065790 BFGS: 18 14:56:27 -48.615945 0.509968 BFGS: 19 14:56:27 -48.617026 1.047177 BFGS: 20 14:56:27 -48.619154 1.689102 BFGS: 21 14:56:27 -48.621443 2.128903 BFGS: 22 14:56:27 -48.623960 2.464508 BFGS: 23 14:56:27 -48.626692 2.741371 BFGS: 24 14:56:27 -48.629622 2.982952 BFGS: 25 14:56:27 -48.632740 3.202555 BFGS: 26 14:56:27 -48.636043 3.407864 BFGS: 27 14:56:27 -48.639531 3.602584 BFGS: 28 14:56:27 -48.643213 3.787150 BFGS: 29 14:56:27 -48.647103 3.959184 BFGS: 30 14:56:27 -48.651227 4.113400 BFGS: 31 14:56:27 -48.655621 4.241110 BFGS: 32 14:56:27 -48.660345 4.329210 BFGS: 33 14:56:27 -48.665483 4.358704 BFGS: 34 14:56:27 -48.671117 4.304985 BFGS: 35 14:56:27 -48.677729 4.073760 BFGS: 36 14:56:27 -48.685155 3.662725 BFGS: 37 14:56:27 -48.693417 2.963069 BFGS: 38 14:56:27 -48.701743 1.841710 BFGS: 39 14:56:27 -48.706839 0.194467 BFGS: 40 14:56:27 -48.706935 0.014511 BFGS: 41 14:56:27 -48.706944 0.019022 BFGS: 42 14:56:27 -48.706970 0.042723 BFGS: 43 14:56:27 -48.707031 0.068981 BFGS: 44 14:56:27 -48.707180 0.095634 BFGS: 45 14:56:27 -48.707445 0.100331 BFGS: 46 14:56:27 -48.707733 0.068200 BFGS: 47 14:56:27 -48.707857 0.029541 BFGS: 48 14:56:27 -48.707882 0.011506 BFGS: 49 14:56:27 -48.707887 0.001582 BFGS: 50 14:56:27 -48.707887 0.000056 BFGS: 51 14:56:27 -48.707887 0.000007 BFGS: 52 14:56:27 -48.707887 0.000000 BFGS: 53 14:56:27 -48.707887 0.000000 BFGS: 54 14:56:27 -48.707887 0.000000 Minimization converged after 54 steps. Maximum force component: 3.0425141999417646e-09 eV/Angstrom Maximum stress component: 3.821680660927951e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N'] basis = [[7.59237620e-01 0.00000000e+00 0.00000000e+00] [2.40762380e-01 1.47687646e-33 3.50918196e-33] [0.00000000e+00 7.59237620e-01 5.00000000e-01] [5.30369304e-35 2.40762380e-01 5.00000000e-01] [6.92286635e-01 6.05749810e-34 5.00000000e-01] [3.07713365e-01 6.05749810e-34 5.00000000e-01] [2.03008793e-35 6.92286635e-01 0.00000000e+00] [0.00000000e+00 3.07713365e-01 5.10596234e-33]] cellpar = Cell([[7.948537143212313, 9.72381711813185e-35, -7.669999947149002e-32], [1.3802971800293714e-34, 7.948537143212316, 1.6142145667275713e-17], [-9.973516854235875e-32, 2.00209861880017e-18, 2.4140310539482255]]) forces = [[-2.79066144e-09 -3.41395648e-44 -1.19020920e-31] [ 2.79066144e-09 3.41394661e-44 -2.69286948e-41] [-4.84610192e-44 -2.79066144e-09 -5.66748430e-27] [ 4.84610192e-44 2.79066144e-09 5.66751405e-27] [ 3.04251420e-09 6.12333028e-33 -1.23900778e-28] [-3.04251420e-09 -6.12333028e-33 1.24019799e-28] [-2.44933211e-32 3.04251420e-09 6.17883600e-27] [-5.28345492e-44 -3.04251420e-09 -6.17883600e-27]] stress = [ 2.87458341e-11 2.87458341e-11 3.82168066e-10 5.86750663e-26 -1.65494460e-28 -2.39537705e-44] energy per atom = -6.032806356156995 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0