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 16:35:12 -39.128089 13.1181 BFGS: 1 16:35:12 -40.372252 13.4113 BFGS: 2 16:35:12 -41.170895 4.5605 BFGS: 3 16:35:12 -42.861430 7.6275 BFGS: 4 16:35:12 -44.190947 12.3442 BFGS: 5 16:35:12 -45.189403 13.2434 BFGS: 6 16:35:12 -45.462556 17.4906 BFGS: 7 16:35:12 -45.915132 15.0691 BFGS: 8 16:35:13 -46.581183 13.1068 BFGS: 9 16:35:13 -47.155574 12.1561 BFGS: 10 16:35:13 -47.687072 10.8570 BFGS: 11 16:35:13 -48.061433 2.7047 BFGS: 12 16:35:13 -48.361244 2.4084 BFGS: 13 16:35:13 -48.560049 2.3721 BFGS: 14 16:35:13 -48.614840 0.6529 BFGS: 15 16:35:13 -48.615243 0.2255 BFGS: 16 16:35:13 -48.615342 0.0336 BFGS: 17 16:35:13 -48.615390 0.0658 BFGS: 18 16:35:13 -48.615945 0.5100 BFGS: 19 16:35:13 -48.617026 1.0472 BFGS: 20 16:35:13 -48.619154 1.6891 BFGS: 21 16:35:13 -48.621443 2.1289 BFGS: 22 16:35:13 -48.623960 2.4645 BFGS: 23 16:35:13 -48.626692 2.7414 BFGS: 24 16:35:13 -48.629622 2.9830 BFGS: 25 16:35:13 -48.632740 3.2026 BFGS: 26 16:35:13 -48.636043 3.4079 BFGS: 27 16:35:13 -48.639531 3.6026 BFGS: 28 16:35:13 -48.643213 3.7871 BFGS: 29 16:35:13 -48.647103 3.9592 BFGS: 30 16:35:13 -48.651227 4.1134 BFGS: 31 16:35:13 -48.655621 4.2411 BFGS: 32 16:35:13 -48.660345 4.3292 BFGS: 33 16:35:13 -48.665483 4.3587 BFGS: 34 16:35:13 -48.671117 4.3050 BFGS: 35 16:35:13 -48.677729 4.0738 BFGS: 36 16:35:13 -48.685155 3.6627 BFGS: 37 16:35:13 -48.693417 2.9631 BFGS: 38 16:35:13 -48.701743 1.8417 BFGS: 39 16:35:13 -48.706839 0.1945 BFGS: 40 16:35:13 -48.706935 0.0145 BFGS: 41 16:35:13 -48.706944 0.0190 BFGS: 42 16:35:13 -48.706970 0.0427 BFGS: 43 16:35:13 -48.707031 0.0690 BFGS: 44 16:35:13 -48.707180 0.0956 BFGS: 45 16:35:13 -48.707445 0.1003 BFGS: 46 16:35:13 -48.707733 0.0682 BFGS: 47 16:35:13 -48.707857 0.0295 BFGS: 48 16:35:13 -48.707882 0.0115 BFGS: 49 16:35:13 -48.707887 0.0016 BFGS: 50 16:35:13 -48.707887 0.0001 BFGS: 51 16:35:13 -48.707887 0.0000 BFGS: 52 16:35:13 -48.707887 0.0000 BFGS: 53 16:35:13 -48.707887 0.0000 BFGS: 54 16:35:13 -48.707887 0.0000 BFGS: 55 16:35:13 -48.707887 0.0000 Minimization converged after 55 steps. Maximum force component: 8.605031005966913e-10 eV/Angstrom Maximum stress component: 4.3924489460542504e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'N', 'N', 'N', 'N'] basis = [[7.59237620e-01 1.03954943e-33 0.00000000e+00] [2.40762380e-01 1.58167051e-34 0.00000000e+00] [9.38967255e-34 7.59237620e-01 5.00000000e-01] [0.00000000e+00 2.40762380e-01 5.00000000e-01] [6.92286635e-01 0.00000000e+00 5.00000000e-01] [3.07713365e-01 0.00000000e+00 5.00000000e-01] [0.00000000e+00 6.92286635e-01 4.85066422e-32] [0.00000000e+00 3.07713365e-01 1.59561323e-32]] cellpar = Cell([[7.94853714272068, -6.371844007503606e-35, 3.78324938445843e-32], [-2.9232872074920014e-35, 7.948537142720675, 2.6705537727796214e-17], [7.791922359470557e-33, 2.22274464520539e-18, 2.414031053897364]]) forces = [[ 7.94616942e-10 -6.36994595e-45 3.78212242e-42] [-7.94616942e-10 6.36994595e-45 -3.78212242e-42] [-2.92241641e-45 7.94616942e-10 2.66963924e-27] [ 2.92241641e-45 -7.94616942e-10 -2.66975826e-27] [-8.60503101e-10 8.87620937e-45 2.14832761e-27] [ 8.60503101e-10 -1.72218664e-33 -2.14832761e-27] [ 3.16473039e-45 -8.60503101e-10 -2.89112293e-27] [ 1.53083257e-33 8.60503101e-10 2.89112293e-27]] stress = [-7.97709584e-12 -7.97709584e-12 -4.39244895e-10 2.03044419e-27 3.72226352e-28 -3.46889512e-64] energy per atom = -6.032806356156734 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0