element(s): ['B', 'C'] AFLOW prototype label: A13B2_hR15_166_a2h_c Parameter names: ['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.6550523', '2.1452831', '0.11908067', '0.30348774', '0.81837974', '0.50756755', '0.82402382'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'C'] representative atom coordinates = [[0. 0. 0. ] [0.82836933 0.17163067 0.47511841] [0.89451458 0.10548542 0.61305297] [0. 0. 0.11908067]] spacegroup = 166 cell = [[5.6551, 0, 0], [-2.82755, 4.8974602609414, 0], [0, 0, 12.1317]] ========================================= Step Time Energy fmax BFGS: 0 14:47:31 -325.070235 4.474179 BFGS: 1 14:47:31 -327.697433 2.166062 BFGS: 2 14:47:32 -328.406461 0.462710 BFGS: 3 14:47:32 -328.456138 0.659422 BFGS: 4 14:47:32 -328.549882 0.333074 BFGS: 5 14:47:33 -328.570970 0.259331 BFGS: 6 14:47:33 -328.585911 0.249968 BFGS: 7 14:47:33 -328.590959 0.214705 BFGS: 8 14:47:33 -328.596851 0.168635 BFGS: 9 14:47:34 -328.597602 0.173068 BFGS: 10 14:47:34 -328.600944 0.186655 BFGS: 11 14:47:34 -328.604190 0.186424 BFGS: 12 14:47:35 -328.609441 0.168077 BFGS: 13 14:47:35 -328.614545 0.168216 BFGS: 14 14:47:35 -328.619245 0.137185 BFGS: 15 14:47:35 -328.622991 0.090020 BFGS: 16 14:47:35 -328.625323 0.119026 BFGS: 17 14:47:36 -328.626272 0.123334 BFGS: 18 14:47:36 -328.627611 0.121692 BFGS: 19 14:47:36 -328.628883 0.115523 BFGS: 20 14:47:36 -328.630955 0.105602 BFGS: 21 14:47:36 -328.633260 0.097073 BFGS: 22 14:47:37 -328.635777 0.089610 BFGS: 23 14:47:37 -328.644921 0.193513 BFGS: 24 14:47:37 -328.786074 2.427408 BFGS: 25 14:47:37 -329.154343 1.636980 BFGS: 26 14:47:37 -329.227156 1.693930 BFGS: 27 14:47:37 -329.348234 0.192877 BFGS: 28 14:47:37 -329.367641 0.090722 BFGS: 29 14:47:38 -329.371289 0.074053 BFGS: 30 14:47:38 -329.379043 0.061772 BFGS: 31 14:47:38 -329.384373 0.044499 BFGS: 32 14:47:38 -329.387824 0.068710 BFGS: 33 14:47:38 -329.389484 0.069454 BFGS: 34 14:47:38 -329.390562 0.077790 BFGS: 35 14:47:38 -329.391795 0.090228 BFGS: 36 14:47:38 -329.394445 0.100857 BFGS: 37 14:47:38 -329.397341 0.098909 BFGS: 38 14:47:38 -329.400091 0.089547 BFGS: 39 14:47:39 -329.402642 0.075445 BFGS: 40 14:47:39 -329.404836 0.057847 BFGS: 41 14:47:39 -329.406501 0.037434 BFGS: 42 14:47:39 -329.407464 0.014386 BFGS: 43 14:47:39 -329.407625 0.002400 BFGS: 44 14:47:39 -329.407629 0.001063 BFGS: 45 14:47:40 -329.407631 0.000013 BFGS: 46 14:47:40 -329.407631 0.000005 BFGS: 47 14:47:40 -329.407631 0.000000 BFGS: 48 14:47:40 -329.407631 0.000000 BFGS: 49 14:47:40 -329.407631 0.000000 Minimization converged after 49 steps. Maximum force component: 2.0439749046709246e-09 eV/Angstrom Maximum stress component: 9.290640523430481e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 2.67062286e-32] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [8.38785614e-01 1.61214386e-01 4.76731802e-01] [8.38785614e-01 6.77571228e-01 4.76731802e-01] [3.22428772e-01 1.61214386e-01 4.76731802e-01] [1.61214386e-01 8.38785614e-01 5.23268198e-01] [6.77571228e-01 8.38785614e-01 5.23268198e-01] [1.61214386e-01 3.22428772e-01 5.23268198e-01] [5.05452281e-01 4.94547719e-01 8.10065135e-01] [5.05452281e-01 1.09045616e-02 8.10065135e-01] [9.89095438e-01 4.94547719e-01 8.10065135e-01] [8.27881053e-01 1.72118947e-01 8.56601531e-01] [3.44237895e-01 1.72118947e-01 8.56601531e-01] [8.27881053e-01 6.55762105e-01 8.56601531e-01] [1.72118947e-01 8.27881053e-01 1.43398469e-01] [1.72118947e-01 3.44237895e-01 1.43398469e-01] [6.55762105e-01 8.27881053e-01 1.43398469e-01] [4.94547719e-01 5.05452281e-01 1.89934865e-01] [1.09045616e-02 5.05452281e-01 1.89934865e-01] [4.94547719e-01 9.89095438e-01 1.89934865e-01] [8.95298210e-01 1.04701790e-01 6.13720553e-01] [8.95298210e-01 7.90596420e-01 6.13720553e-01] [2.09403580e-01 1.04701790e-01 6.13720553e-01] [1.04701790e-01 8.95298210e-01 3.86279447e-01] [7.90596420e-01 8.95298210e-01 3.86279447e-01] [1.04701790e-01 2.09403580e-01 3.86279447e-01] [5.61964877e-01 4.38035123e-01 9.47053886e-01] [5.61964877e-01 1.23929754e-01 9.47053886e-01] [8.76070246e-01 4.38035123e-01 9.47053886e-01] [7.71368457e-01 2.28631543e-01 7.19612781e-01] [4.57263087e-01 2.28631543e-01 7.19612781e-01] [7.71368457e-01 5.42736913e-01 7.19612781e-01] [2.28631543e-01 7.71368457e-01 2.80387219e-01] [2.28631543e-01 4.57263087e-01 2.80387219e-01] [5.42736913e-01 7.71368457e-01 2.80387219e-01] [4.38035123e-01 5.61964877e-01 5.29461140e-02] [1.23929754e-01 5.61964877e-01 5.29461140e-02] [4.38035123e-01 8.76070246e-01 5.29461140e-02] [0.00000000e+00 0.00000000e+00 1.19011635e-01] [0.00000000e+00 9.06774504e-17 8.80988365e-01] [6.66666667e-01 3.33333333e-01 4.52344968e-01] [6.66666667e-01 3.33333333e-01 2.14321699e-01] [3.33333333e-01 6.66666667e-01 7.85678301e-01] [3.33333333e-01 6.66666667e-01 5.47655032e-01]] cellpar = Cell([[5.616888433320196, 2.2481578801806626e-18, -5.022909297242202e-37], [-2.808444216660098, 4.864368073478258, -6.440689577174784e-38], [6.708261004760339e-37, -7.422939710518595e-37, 12.467994136998337]]) forces = [[ 1.84622654e-31 -5.32959695e-32 -3.49707134e-29] [ 1.23081769e-31 -1.06591939e-31 -4.09196546e-69] [ 1.84622654e-31 -5.32959695e-32 -3.49707134e-29] [ 6.43963046e-10 -3.71792238e-10 1.37751012e-10] [-9.05244534e-26 7.43584476e-10 1.37751012e-10] [-6.43963046e-10 -3.71792238e-10 1.37751012e-10] [-6.43963046e-10 3.71792238e-10 -1.37751012e-10] [ 6.43963046e-10 3.71792238e-10 -1.37751012e-10] [ 5.97234583e-26 -7.43584476e-10 -1.37751012e-10] [ 6.43963046e-10 -3.71792238e-10 1.37751012e-10] [ 1.28731231e-26 7.43584476e-10 1.37751012e-10] [-6.43963046e-10 -3.71792238e-10 1.37751012e-10] [-6.43963046e-10 3.71792238e-10 -1.37751012e-10] [ 6.43963046e-10 3.71792238e-10 -1.37751012e-10] [ 9.05244534e-26 -7.43584476e-10 -1.37751012e-10] [ 6.43963046e-10 -3.71792238e-10 1.37751012e-10] [-4.98202564e-26 7.43584476e-10 1.37751012e-10] [-6.43963046e-10 -3.71792238e-10 1.37751012e-10] [-6.43963046e-10 3.71792238e-10 -1.37751012e-10] [ 6.43963046e-10 3.71792238e-10 -1.37751012e-10] [-2.27763250e-26 -7.43584476e-10 -1.37751012e-10] [ 8.08791581e-10 -4.66956037e-10 -4.43128448e-10] [ 1.93119172e-25 9.33912074e-10 -4.43128448e-10] [-8.08791581e-10 -4.66956037e-10 -4.43128448e-10] [-8.08791581e-10 4.66956037e-10 4.43128448e-10] [ 8.08791581e-10 4.66956037e-10 4.43128448e-10] [-1.20522590e-25 -9.33912074e-10 4.43128448e-10] [ 8.08791581e-10 -4.66956037e-10 -4.43128448e-10] [ 1.20522590e-25 9.33912074e-10 -4.43128448e-10] [-8.08791581e-10 -4.66956037e-10 -4.43128448e-10] [-8.08791581e-10 4.66956037e-10 4.43128448e-10] [ 8.08791581e-10 4.66956037e-10 4.43128448e-10] [-2.23920167e-25 -9.33912074e-10 4.43128448e-10] [ 8.08791581e-10 -4.66956037e-10 -4.43128448e-10] [ 2.23920167e-25 9.33912074e-10 -4.43128448e-10] [-8.08791581e-10 -4.66956037e-10 -4.43128448e-10] [-8.08791581e-10 4.66956037e-10 4.43128448e-10] [ 8.08791581e-10 4.66956037e-10 4.43128448e-10] [-4.79260089e-26 -9.33912074e-10 4.43128448e-10] [ 2.33855362e-30 -2.13183878e-31 2.04397490e-09] [ 2.46163539e-31 4.26367756e-31 -2.04397490e-09] [ 6.15408846e-31 -4.26367756e-31 2.04397490e-09] [ 2.46163539e-31 6.39551634e-31 -2.04397490e-09] [ 2.21547185e-30 -4.26367756e-31 2.04397490e-09] [-4.92327077e-31 8.52735512e-31 -2.04397490e-09]] stress = [ 9.29064052e-11 9.29064052e-11 4.21835627e-11 3.83887395e-34 2.50319990e-33 -2.88064727e-26] energy per atom = -7.16577255130757 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0