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 16:08:04 -108.051650 4.5147 BFGS: 1 16:08:04 -108.940477 6.0391 BFGS: 2 16:08:04 -109.823511 8.5833 BFGS: 3 16:08:04 -107.491369 16.7698 BFGS: 4 16:08:04 -110.196157 4.7495 BFGS: 5 16:08:04 -109.631258 13.9416 BFGS: 6 16:08:04 -110.150457 5.9869 BFGS: 7 16:08:05 -109.922391 6.3743 BFGS: 8 16:08:05 -110.271989 3.5273 BFGS: 9 16:08:05 -110.243116 5.3002 BFGS: 10 16:08:05 -110.333358 1.3451 BFGS: 11 16:08:05 -110.353111 0.6989 BFGS: 12 16:08:05 -110.360029 0.6574 BFGS: 13 16:08:05 -110.364950 0.3084 BFGS: 14 16:08:05 -110.368008 0.1686 BFGS: 15 16:08:05 -110.369171 0.1643 BFGS: 16 16:08:05 -110.370664 0.1046 BFGS: 17 16:08:05 -110.371389 0.1111 BFGS: 18 16:08:05 -110.371928 0.1278 BFGS: 19 16:08:06 -110.372317 0.1237 BFGS: 20 16:08:06 -110.372746 0.0871 BFGS: 21 16:08:06 -110.373251 0.1411 BFGS: 22 16:08:06 -110.373807 0.0764 BFGS: 23 16:08:06 -110.374377 0.0716 BFGS: 24 16:08:06 -110.374889 0.0516 BFGS: 25 16:08:06 -110.375341 0.0884 BFGS: 26 16:08:06 -110.375665 0.0857 BFGS: 27 16:08:06 -110.375861 0.0650 BFGS: 28 16:08:06 -110.376055 0.0516 BFGS: 29 16:08:06 -110.376408 0.0983 BFGS: 30 16:08:07 -110.377019 0.1703 BFGS: 31 16:08:07 -110.377793 0.2303 BFGS: 32 16:08:07 -110.378350 0.1977 BFGS: 33 16:08:07 -110.378559 0.1163 BFGS: 34 16:08:07 -110.378635 0.0775 BFGS: 35 16:08:07 -110.378730 0.0847 BFGS: 36 16:08:07 -110.378848 0.0968 BFGS: 37 16:08:07 -110.379156 0.1103 BFGS: 38 16:08:07 -110.379531 0.1100 BFGS: 39 16:08:07 -110.379803 0.0842 BFGS: 40 16:08:07 -110.379868 0.0652 BFGS: 41 16:08:08 -110.379871 0.0576 BFGS: 42 16:08:08 -110.379871 0.0590 BFGS: 43 16:08:08 -110.379867 0.0650 BFGS: 44 16:08:08 -110.379867 0.0668 BFGS: 45 16:08:08 -110.379865 0.0737 BFGS: 46 16:08:08 -110.379866 0.0798 BFGS: 47 16:08:08 -110.379873 0.0932 BFGS: 48 16:08:08 -110.379895 0.1137 BFGS: 49 16:08:08 -110.379966 0.1472 BFGS: 50 16:08:08 -110.380149 0.1964 BFGS: 51 16:08:08 -110.380558 0.2570 BFGS: 52 16:08:09 -110.381075 0.2800 BFGS: 53 16:08:09 -110.381666 0.2577 BFGS: 54 16:08:09 -110.382256 0.1877 BFGS: 55 16:08:09 -110.382695 0.0783 BFGS: 56 16:08:09 -110.382812 0.0097 BFGS: 57 16:08:09 -110.382822 0.0012 BFGS: 58 16:08:09 -110.382823 0.0003 BFGS: 59 16:08:09 -110.382824 0.0001 BFGS: 60 16:08:09 -110.382824 0.0000 BFGS: 61 16:08:09 -110.382824 0.0000 BFGS: 62 16:08:09 -110.382824 0.0000 BFGS: 63 16:08:09 -110.382824 0.0000 BFGS: 64 16:08:10 -110.382824 0.0000 BFGS: 65 16:08:10 -110.382824 0.0000 BFGS: 66 16:08:10 -110.382824 0.0000 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