element(s): ['B', 'N'] AFLOW prototype label: AB_mC16_9_2a_2a Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2838', '2.8721603', '1.8649431', '136.8992', '0.49953374', '0.68410777', '0.99985522', '0.86300444', '0.55621542', '0.491823', '0.42266774', '0.5537845', '0.84067158', '0.76743865', '0.68400723', '0.32132022'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'N', 'N'] representative atom coordinates = [[0.99953374 0.18410777 0.99985522] [0.36300444 0.05621542 0.491823 ] [0.92266774 0.0537845 0.84067158] [0.26743865 0.18400723 0.32132022]] spacegroup = 9 cell = [[3.2838, 0, 0], [0, 9.4316, 0], [-4.471528372056, 0, 4.1844993521206]] ========================================= Step Time Energy fmax BFGS: 0 12:25:58 -108.051650 4.514744 BFGS: 1 12:25:58 -108.940477 6.039100 BFGS: 2 12:25:58 -109.823511 8.583262 BFGS: 3 12:25:58 -107.491369 16.769831 BFGS: 4 12:25:58 -110.196157 4.749475 BFGS: 5 12:25:58 -109.631258 13.941600 BFGS: 6 12:25:58 -110.150457 5.986943 BFGS: 7 12:25:58 -109.922391 6.374318 BFGS: 8 12:25:58 -110.271989 3.527320 BFGS: 9 12:25:58 -110.243116 5.300162 BFGS: 10 12:25:58 -110.333358 1.345141 BFGS: 11 12:25:58 -110.353111 0.698886 BFGS: 12 12:25:58 -110.360029 0.657409 BFGS: 13 12:25:59 -110.364950 0.308447 BFGS: 14 12:25:59 -110.368008 0.168586 BFGS: 15 12:25:59 -110.369171 0.164328 BFGS: 16 12:25:59 -110.370664 0.104577 BFGS: 17 12:26:00 -110.371389 0.111119 BFGS: 18 12:26:00 -110.371928 0.127819 BFGS: 19 12:26:00 -110.372317 0.123694 BFGS: 20 12:26:00 -110.372746 0.087063 BFGS: 21 12:26:01 -110.373251 0.141072 BFGS: 22 12:26:01 -110.373807 0.076430 BFGS: 23 12:26:01 -110.374377 0.071605 BFGS: 24 12:26:01 -110.374889 0.051599 BFGS: 25 12:26:02 -110.375341 0.088395 BFGS: 26 12:26:02 -110.375665 0.085680 BFGS: 27 12:26:02 -110.375861 0.065002 BFGS: 28 12:26:02 -110.376055 0.051572 BFGS: 29 12:26:03 -110.376408 0.098254 BFGS: 30 12:26:03 -110.377019 0.170341 BFGS: 31 12:26:03 -110.377793 0.230321 BFGS: 32 12:26:03 -110.378350 0.197683 BFGS: 33 12:26:04 -110.378559 0.116326 BFGS: 34 12:26:04 -110.378635 0.077543 BFGS: 35 12:26:04 -110.378730 0.084710 BFGS: 36 12:26:05 -110.378848 0.096806 BFGS: 37 12:26:05 -110.379156 0.110284 BFGS: 38 12:26:05 -110.379531 0.110031 BFGS: 39 12:26:05 -110.379803 0.084218 BFGS: 40 12:26:05 -110.379868 0.065237 BFGS: 41 12:26:06 -110.379871 0.057559 BFGS: 42 12:26:06 -110.379871 0.059042 BFGS: 43 12:26:06 -110.379867 0.065027 BFGS: 44 12:26:07 -110.379867 0.066827 BFGS: 45 12:26:07 -110.379865 0.073685 BFGS: 46 12:26:07 -110.379866 0.079806 BFGS: 47 12:26:08 -110.379873 0.093234 BFGS: 48 12:26:08 -110.379895 0.113711 BFGS: 49 12:26:08 -110.379966 0.147222 BFGS: 50 12:26:09 -110.380149 0.196385 BFGS: 51 12:26:09 -110.380558 0.257037 BFGS: 52 12:26:09 -110.381075 0.280035 BFGS: 53 12:26:10 -110.381666 0.257744 BFGS: 54 12:26:10 -110.382256 0.187738 BFGS: 55 12:26:10 -110.382695 0.078265 BFGS: 56 12:26:10 -110.382812 0.009664 BFGS: 57 12:26:11 -110.382822 0.001154 BFGS: 58 12:26:11 -110.382823 0.000317 BFGS: 59 12:26:11 -110.382824 0.000145 BFGS: 60 12:26:12 -110.382824 0.000024 BFGS: 61 12:26:12 -110.382824 0.000009 BFGS: 62 12:26:12 -110.382824 0.000003 BFGS: 63 12:26:12 -110.382824 0.000000 BFGS: 64 12:26:13 -110.382824 0.000000 BFGS: 65 12:26:13 -110.382824 0.000000 BFGS: 66 12:26:13 -110.382824 0.000000 Minimization converged after 66 steps. Maximum force component: 1.8241858814674181e-09 eV/Angstrom Maximum stress component: 1.1544931350020418e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[0.99675398 0.18327734 0.00320089] [0.99675398 0.81672266 0.50320089] [0.49675398 0.68327734 0.00320089] [0.49675398 0.31672266 0.50320089] [0.37271676 0.05229057 0.49053559] [0.37271676 0.94770943 0.99053559] [0.87271676 0.55229057 0.49053559] [0.87271676 0.44770943 0.99053559] [0.91884946 0.05103169 0.84268633] [0.91884946 0.94896831 0.34268633] [0.41884946 0.55103169 0.84268633] [0.41884946 0.44896831 0.34268633] [0.26432437 0.18230441 0.31724721] [0.26432437 0.81769559 0.81724721] [0.76432437 0.68230441 0.31724721] [0.76432437 0.31769559 0.81724721]] cellpar = Cell([[3.217513133405202, 4.3204987954909387e-19, 0.05662013408638719], [-1.7210145223302668e-18, 9.5670648075388, 1.471370358999707e-18], [-4.455242058488831, 6.133340512102719e-20, 4.147528795460762]]) forces = [[ 1.61992886e-10 7.24518093e-10 1.66060395e-10] [ 1.61992886e-10 -7.24518093e-10 1.66060395e-10] [ 1.61992886e-10 7.24518093e-10 1.66060395e-10] [ 1.61992886e-10 -7.24518093e-10 1.66060395e-10] [-6.56108718e-10 -1.55214744e-09 1.01665579e-10] [-6.56108718e-10 1.55214744e-09 1.01665579e-10] [-6.56108718e-10 -1.55214744e-09 1.01665579e-10] [-6.56108718e-10 1.55214744e-09 1.01665579e-10] [-5.68417179e-10 1.10017166e-09 7.84113595e-11] [-5.68417179e-10 -1.10017166e-09 7.84113595e-11] [-5.68417179e-10 1.10017166e-09 7.84113595e-11] [-5.68417179e-10 -1.10017166e-09 7.84113595e-11] [ 1.06253483e-09 -1.82418588e-09 -3.46131504e-10] [ 1.06253483e-09 1.82418588e-09 -3.46131504e-10] [ 1.06253483e-09 -1.82418588e-09 -3.46131504e-10] [ 1.06253483e-09 1.82418588e-09 -3.46131504e-10]] stress = [ 1.27825462e-11 -4.39624385e-12 1.15449314e-10 -7.22370903e-30 -1.19260800e-11 7.15098032e-30] energy per atom = -6.843246937884749 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0