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 11:29:41 -108.051650 4.514744 BFGS: 1 11:29:41 -108.940477 6.039100 BFGS: 2 11:29:42 -109.823511 8.583262 BFGS: 3 11:29:42 -107.491369 16.769831 BFGS: 4 11:29:43 -110.196157 4.749475 BFGS: 5 11:29:43 -109.631258 13.941600 BFGS: 6 11:29:44 -110.150457 5.986943 BFGS: 7 11:29:44 -109.922391 6.374318 BFGS: 8 11:29:45 -110.271989 3.527320 BFGS: 9 11:29:45 -110.243116 5.300162 BFGS: 10 11:29:45 -110.333358 1.345141 BFGS: 11 11:29:46 -110.353111 0.698886 BFGS: 12 11:29:47 -110.360029 0.657409 BFGS: 13 11:29:47 -110.364950 0.308447 BFGS: 14 11:29:48 -110.368008 0.168586 BFGS: 15 11:29:49 -110.369171 0.164328 BFGS: 16 11:29:50 -110.370664 0.104577 BFGS: 17 11:29:50 -110.371389 0.111119 BFGS: 18 11:29:51 -110.371928 0.127819 BFGS: 19 11:29:52 -110.372317 0.123694 BFGS: 20 11:29:52 -110.372746 0.087063 BFGS: 21 11:29:52 -110.373251 0.141072 BFGS: 22 11:29:52 -110.373807 0.076430 BFGS: 23 11:29:53 -110.374377 0.071605 BFGS: 24 11:29:53 -110.374889 0.051599 BFGS: 25 11:29:53 -110.375341 0.088395 BFGS: 26 11:29:53 -110.375665 0.085680 BFGS: 27 11:29:53 -110.375861 0.065002 BFGS: 28 11:29:53 -110.376055 0.051572 BFGS: 29 11:29:53 -110.376408 0.098254 BFGS: 30 11:29:53 -110.377019 0.170341 BFGS: 31 11:29:53 -110.377793 0.230321 BFGS: 32 11:29:54 -110.378350 0.197683 BFGS: 33 11:29:54 -110.378559 0.116326 BFGS: 34 11:29:55 -110.378635 0.077543 BFGS: 35 11:29:56 -110.378730 0.084710 BFGS: 36 11:29:56 -110.378848 0.096806 BFGS: 37 11:29:57 -110.379156 0.110284 BFGS: 38 11:29:58 -110.379531 0.110031 BFGS: 39 11:29:58 -110.379803 0.084218 BFGS: 40 11:29:59 -110.379868 0.065237 BFGS: 41 11:29:59 -110.379871 0.057559 BFGS: 42 11:29:59 -110.379871 0.059042 BFGS: 43 11:30:00 -110.379867 0.065027 BFGS: 44 11:30:00 -110.379867 0.066827 BFGS: 45 11:30:01 -110.379865 0.073685 BFGS: 46 11:30:02 -110.379866 0.079806 BFGS: 47 11:30:02 -110.379873 0.093234 BFGS: 48 11:30:02 -110.379895 0.113711 BFGS: 49 11:30:03 -110.379966 0.147222 BFGS: 50 11:30:04 -110.380149 0.196385 BFGS: 51 11:30:04 -110.380558 0.257037 BFGS: 52 11:30:05 -110.381075 0.280035 BFGS: 53 11:30:05 -110.381666 0.257744 BFGS: 54 11:30:06 -110.382256 0.187738 BFGS: 55 11:30:07 -110.382695 0.078265 BFGS: 56 11:30:07 -110.382812 0.009664 BFGS: 57 11:30:08 -110.382822 0.001154 BFGS: 58 11:30:08 -110.382823 0.000317 BFGS: 59 11:30:09 -110.382824 0.000145 BFGS: 60 11:30:10 -110.382824 0.000024 BFGS: 61 11:30:10 -110.382824 0.000009 BFGS: 62 11:30:11 -110.382824 0.000003 BFGS: 63 11:30:11 -110.382824 0.000000 BFGS: 64 11:30:12 -110.382824 0.000000 BFGS: 65 11:30:13 -110.382824 0.000000 BFGS: 66 11:30:13 -110.382824 0.000000 Minimization converged after 66 steps. Maximum force component: 1.8208077061855327e-09 eV/Angstrom Maximum stress component: 1.1740953024784672e-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([[3.2175131334054723, 3.8737506050497094e-20, 0.05662013411517876], [4.581926158714558e-19, 9.56706480753855, -3.829685836149884e-18], [-4.455242058526917, -1.774838549778674e-18, 4.147528795420805]]) forces = [[ 1.61916389e-10 7.21352550e-10 1.68154939e-10] [ 1.61916389e-10 -7.21352550e-10 1.68154939e-10] [ 1.61916389e-10 7.21352550e-10 1.68154939e-10] [ 1.61916389e-10 -7.21352550e-10 1.68154939e-10] [-6.60149518e-10 -1.55434056e-09 1.01758725e-10] [-6.60149518e-10 1.55434056e-09 1.01758725e-10] [-6.60149518e-10 -1.55434056e-09 1.01758725e-10] [-6.60149518e-10 1.55434056e-09 1.01758725e-10] [-5.65770222e-10 1.10469826e-09 7.82392939e-11] [-5.65770222e-10 -1.10469826e-09 7.82392939e-11] [-5.65770222e-10 1.10469826e-09 7.82392939e-11] [-5.65770222e-10 -1.10469826e-09 7.82392939e-11] [ 1.06400608e-09 -1.82080771e-09 -3.48147748e-10] [ 1.06400608e-09 1.82080771e-09 -3.48147748e-10] [ 1.06400608e-09 -1.82080771e-09 -3.48147748e-10] [ 1.06400608e-09 1.82080771e-09 -3.48147748e-10]] stress = [ 1.33732240e-11 -2.55477192e-12 1.17409530e-10 2.27002419e-30 -1.20932062e-11 -1.48395480e-30] energy per atom = -6.843246937884787 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0