element(s): ['B', 'N'] AFLOW prototype label: AB_hP4_194_c_b Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5117', '3.1870048'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'N'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ] [0. 0. 0.25 ]] spacegroup = 194 cell = [[2.5117, 0, 0], [-1.25585, 2.1751960066854, 0], [0, 0, 8.0048]] ========================================= Step Time Energy fmax BFGS: 0 12:06:24 -26.890977 4.069498 BFGS: 1 12:06:24 -27.348103 9.351899 BFGS: 2 12:06:24 -26.947734 10.480972 BFGS: 3 12:06:24 -27.521121 9.480357 BFGS: 4 12:06:24 -27.073511 3.846442 BFGS: 5 12:06:24 -27.191106 4.742628 BFGS: 6 12:06:24 -27.206803 11.042503 BFGS: 7 12:06:24 -27.409819 10.944236 BFGS: 8 12:06:24 -27.574363 7.106657 BFGS: 9 12:06:24 -27.607306 3.359090 BFGS: 10 12:06:24 -27.613251 0.583067 BFGS: 11 12:06:24 -27.613509 0.058066 BFGS: 12 12:06:24 -27.613571 0.067768 BFGS: 13 12:06:24 -27.614139 0.609287 BFGS: 14 12:06:24 -27.615215 1.243702 BFGS: 15 12:06:24 -27.617048 1.849957 BFGS: 16 12:06:24 -27.618990 2.220216 BFGS: 17 12:06:24 -27.621046 2.452930 BFGS: 18 12:06:24 -27.623196 2.593449 BFGS: 19 12:06:24 -27.625430 2.674124 BFGS: 20 12:06:24 -27.627752 2.728286 BFGS: 21 12:06:24 -27.630278 2.751754 BFGS: 22 12:06:24 -27.633110 2.734054 BFGS: 23 12:06:25 -27.636265 2.679997 BFGS: 24 12:06:25 -27.639701 2.600832 BFGS: 25 12:06:25 -27.643346 2.509072 BFGS: 26 12:06:25 -27.647097 2.416812 BFGS: 27 12:06:25 -27.650829 2.335895 BFGS: 28 12:06:25 -27.654399 2.264532 BFGS: 29 12:06:25 -27.657688 2.169370 BFGS: 30 12:06:25 -27.660613 2.041978 BFGS: 31 12:06:25 -27.662958 1.848237 BFGS: 32 12:06:25 -27.663710 1.577014 BFGS: 33 12:06:25 -27.664433 1.176421 BFGS: 34 12:06:25 -27.665182 0.110069 BFGS: 35 12:06:25 -27.665188 0.009002 BFGS: 36 12:06:25 -27.665188 0.002183 BFGS: 37 12:06:25 -27.665189 0.000518 BFGS: 38 12:06:25 -27.665189 0.000031 BFGS: 39 12:06:25 -27.665189 0.000000 BFGS: 40 12:06:25 -27.665189 0.000000 Minimization converged after 40 steps. Maximum force component: 2.517254027470161e-31 eV/Angstrom Maximum stress component: 2.402765624886967e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'N', 'N'] basis = [[3.33333330e-01 6.66666670e-01 2.50000000e-01] [6.66666663e-01 3.33333337e-01 7.50000000e-01] [9.99999997e-01 3.33333336e-09 2.50000000e-01] [9.99999997e-01 3.33333336e-09 7.50000000e-01]] cellpar = Cell([[2.552798863079582, 2.4011214411245084e-17, 1.6731300365467806e-30], [-1.276399431539791, 2.210788666178952, 3.346324481370822e-30], [4.3348236602108686e-30, 1.2512936788111024e-29, 6.142566342242622]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.51725403e-31 -1.45333729e-31 -1.09993140e-61] [ 2.51725403e-31 -1.45333729e-31 -1.09993140e-61]] stress = [-2.40276562e-10 -2.40276562e-10 -2.02310559e-11 -3.78190126e-34 5.87270256e-40 5.16139376e-27] energy per atom = -6.8606176342167675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0