element(s): ['B', 'N'] AFLOW prototype label: AB_hP4_194_b_c Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['2.5128', '3.137894'] Parameter values for parameter set 1: ['2.5119', '2.9392492'] 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. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.5128, 0, 0], [-1.2564, 2.1761486346295, 0], [0, 0, 7.8849]] ========================================= Step Time Energy fmax BFGS: 0 15:48:25 -26.908580 4.0396 BFGS: 1 15:48:25 -27.386495 10.3469 BFGS: 2 15:48:25 -26.913716 10.4024 BFGS: 3 15:48:25 -27.460809 10.6414 BFGS: 4 15:48:25 -27.100898 3.8919 BFGS: 5 15:48:25 -27.215071 5.1573 BFGS: 6 15:48:25 -27.163898 10.9537 BFGS: 7 15:48:25 -27.483056 11.5269 BFGS: 8 15:48:25 -27.525561 9.4646 BFGS: 9 15:48:25 -27.616852 0.4013 BFGS: 10 15:48:25 -27.616988 0.2150 BFGS: 11 15:48:25 -27.617048 0.0674 BFGS: 12 15:48:25 -27.617267 0.2529 BFGS: 13 15:48:25 -27.617797 0.7194 BFGS: 14 15:48:25 -27.619207 1.4690 BFGS: 15 15:48:25 -27.620909 1.9395 BFGS: 16 15:48:25 -27.622765 2.2178 BFGS: 17 15:48:25 -27.624760 2.3878 BFGS: 18 15:48:25 -27.626874 2.4995 BFGS: 19 15:48:25 -27.629438 2.4876 BFGS: 20 15:48:26 -27.632415 2.3897 BFGS: 21 15:48:26 -27.635601 2.2713 BFGS: 22 15:48:26 -27.638997 2.1376 BFGS: 23 15:48:26 -27.642477 2.0236 BFGS: 24 15:48:26 -27.645933 1.9492 BFGS: 25 15:48:26 -27.649194 1.9452 BFGS: 26 15:48:26 -27.652446 1.8717 BFGS: 27 15:48:26 -27.655598 1.6700 BFGS: 28 15:48:26 -27.658421 1.2990 BFGS: 29 15:48:26 -27.660448 0.7497 BFGS: 30 15:48:26 -27.661042 0.1651 BFGS: 31 15:48:26 -27.661057 0.0004 BFGS: 32 15:48:26 -27.661058 0.0079 BFGS: 33 15:48:26 -27.661058 0.0009 BFGS: 34 15:48:26 -27.661058 0.0001 BFGS: 35 15:48:26 -27.661058 0.0000 BFGS: 36 15:48:26 -27.661058 0.0000 BFGS: 37 15:48:26 -27.661058 0.0000 Minimization converged after 37 steps. Maximum force component: 5.034479300411751e-31 eV/Angstrom Maximum stress component: 7.245974841954355e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[0.00000000e+00 3.53462794e-34 2.50000000e-01] [8.01682010e-36 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.552784282801421, -3.1234673847094215e-17, -2.2943084683208934e-31], [-1.2763921414007104, 2.21077603928767, -4.587932196566533e-31], [-5.966761393595357e-31, -1.7224194617715545e-30, 6.211973019559482]]) forces = [[-8.39079883e-32 1.45332899e-31 -1.27614132e-32] [ 5.03447930e-31 -2.17999348e-31 1.13050620e-62] [ 5.03447930e-31 -2.90665798e-31 3.01558348e-62] [-2.51723965e-31 1.45332899e-31 -1.50779174e-62]] stress = [ 7.24597484e-11 7.24597484e-11 -1.28760241e-12 2.99174722e-33 1.03637164e-33 -9.33255687e-27] energy per atom = -6.859584947177834 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.5119, 0, 0], [-1.25595, 2.1753692117661, 0], [0, 0, 7.3831]] ========================================= Step Time Energy fmax BFGS: 0 15:48:27 -26.909936 4.0663 BFGS: 1 15:48:28 -27.370926 9.5419 BFGS: 2 15:48:28 -26.958108 10.4620 BFGS: 3 15:48:28 -27.526529 9.7738 BFGS: 4 15:48:28 -27.094522 3.8553 BFGS: 5 15:48:28 -27.210615 4.7996 BFGS: 6 15:48:28 -27.216939 11.0256 BFGS: 7 15:48:28 -27.436443 11.1284 BFGS: 8 15:48:28 -27.583210 7.6220 BFGS: 9 15:48:28 -27.625804 2.8564 BFGS: 10 15:48:28 -27.630001 0.6154 BFGS: 11 15:48:28 -27.630266 0.0472 BFGS: 12 15:48:28 -27.630304 0.0472 BFGS: 13 15:48:28 -27.630762 0.5402 BFGS: 14 15:48:28 -27.631621 1.1217 BFGS: 15 15:48:28 -27.633154 1.7148 BFGS: 16 15:48:28 -27.634820 2.1521 BFGS: 17 15:48:28 -27.636618 2.5236 BFGS: 18 15:48:28 -27.638281 2.9388 BFGS: 19 15:48:28 -27.639706 3.3976 BFGS: 20 15:48:28 -27.641440 3.7368 BFGS: 21 15:48:28 -27.643078 4.0563 BFGS: 22 15:48:28 -27.644550 4.3479 BFGS: 23 15:48:28 -27.645807 4.5946 BFGS: 24 15:48:28 -27.646934 4.7597 BFGS: 25 15:48:28 -27.648236 4.7599 BFGS: 26 15:48:28 -27.650743 4.3298 BFGS: 27 15:48:29 -27.656639 2.5878 BFGS: 28 15:48:29 -27.660886 0.2748 BFGS: 29 15:48:29 -27.661054 0.0058 BFGS: 30 15:48:29 -27.661058 0.0055 BFGS: 31 15:48:29 -27.661058 0.0004 BFGS: 32 15:48:29 -27.661058 0.0000 BFGS: 33 15:48:29 -27.661058 0.0000 BFGS: 34 15:48:29 -27.661058 0.0000 Minimization converged after 34 steps. Maximum force component: 3.985629446157436e-31 eV/Angstrom Maximum stress component: 3.210807582097035e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[3.57098592e-34 0.00000000e+00 2.50000000e-01] [0.00000000e+00 2.69115167e-34 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01]] cellpar = Cell([[2.5527842828002254, 8.373640115777938e-18, -3.278009437060575e-33], [-1.2763921414001127, 2.210776039286634, -6.517866329929354e-33], [-8.590817282950557e-33, -2.449700822442521e-32, 6.211973020179478]]) forces = [[-2.30746968e-31 1.08999674e-31 -6.38070659e-33] [ 3.98562945e-31 -1.08999674e-31 -1.09626628e-64] [ 1.57327478e-31 1.63499511e-31 -8.05270118e-64] [-3.14654956e-32 5.44998371e-32 -7.14620405e-47]] stress = [-3.21080758e-10 -3.21080758e-10 1.56375479e-11 -3.21612825e-33 -1.42501100e-33 -9.43916565e-26] energy per atom = -6.859584947177623 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0