element(s): ['B', 'O'] AFLOW prototype label: A2B3_hP15_152_c_ac Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4022', '1.9793058', '0.82746302', '0.22148791', '0.82060557', '0.55755297', '0.12803996', '0.53686186', '0.46240814'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'O', 'O'] representative atom coordinates = [[0.82060557 0.59911766 0.8908863 ] [0.17253698 0. 0.33333333] [0.53686186 0.4088219 0.79574147]] spacegroup = 152 cell = [[4.4022, 0, 0], [-2.2011, 3.8124170325399, 0], [0, 0, 8.7133]] ========================================= Step Time Energy fmax BFGS: 0 16:35:30 -42.943434 25.440167 BFGS: 1 16:35:31 -55.958750 24.495622 BFGS: 2 16:35:31 -66.964214 19.280320 BFGS: 3 16:35:31 -75.687395 21.988397 BFGS: 4 16:35:32 -83.184653 15.265019 BFGS: 5 16:35:32 -89.663306 12.231606 BFGS: 6 16:35:33 -92.591001 5.365941 BFGS: 7 16:35:33 -93.898390 4.034401 BFGS: 8 16:35:34 -94.652734 3.724997 BFGS: 9 16:35:34 -95.143118 2.768530 BFGS: 10 16:35:35 -95.502651 2.557167 BFGS: 11 16:35:35 -95.789601 2.163933 BFGS: 12 16:35:36 -96.023316 1.914749 BFGS: 13 16:35:36 -96.211557 1.690288 BFGS: 14 16:35:37 -96.367643 1.919913 BFGS: 15 16:35:37 -96.523259 2.402746 BFGS: 16 16:35:37 -96.680974 2.681330 BFGS: 17 16:35:37 -96.843075 2.723586 BFGS: 18 16:35:37 -97.000707 2.473956 BFGS: 19 16:35:37 -97.149800 2.033989 BFGS: 20 16:35:37 -97.295965 1.827825 BFGS: 21 16:35:37 -97.435026 1.688976 BFGS: 22 16:35:37 -97.563463 1.547133 BFGS: 23 16:35:37 -97.672308 1.365522 BFGS: 24 16:35:38 -97.730028 0.968225 BFGS: 25 16:35:38 -97.788685 0.707478 BFGS: 26 16:35:38 -97.824587 0.509798 BFGS: 27 16:35:39 -97.849887 0.385500 BFGS: 28 16:35:40 -97.891283 0.461966 BFGS: 29 16:35:40 -97.911711 0.456376 BFGS: 30 16:35:41 -97.961409 0.524510 BFGS: 31 16:35:41 -98.008555 0.538632 BFGS: 32 16:35:42 -98.052098 0.538681 BFGS: 33 16:35:42 -98.092592 0.529252 BFGS: 34 16:35:43 -98.129768 0.513159 BFGS: 35 16:35:43 -98.163401 0.489817 BFGS: 36 16:35:44 -98.193376 0.473113 BFGS: 37 16:35:44 -98.219648 0.465529 BFGS: 38 16:35:45 -98.242048 0.420507 BFGS: 39 16:35:45 -98.259836 0.327954 BFGS: 40 16:35:46 -98.271685 0.197196 BFGS: 41 16:35:46 -98.275510 0.161579 BFGS: 42 16:35:47 -98.279615 0.269086 BFGS: 43 16:35:47 -98.288378 0.617884 BFGS: 44 16:35:48 -98.294416 0.623238 BFGS: 45 16:35:48 -98.303001 0.613022 BFGS: 46 16:35:49 -98.304139 0.173724 BFGS: 47 16:35:50 -98.307313 0.388750 BFGS: 48 16:35:50 -98.309495 0.324170 BFGS: 49 16:35:51 -98.311067 0.110001 BFGS: 50 16:35:51 -98.311290 0.052949 BFGS: 51 16:35:52 -98.311501 0.076830 BFGS: 52 16:35:52 -98.311806 0.070535 BFGS: 53 16:35:53 -98.311988 0.053776 BFGS: 54 16:35:53 -98.312055 0.034006 BFGS: 55 16:35:53 -98.312077 0.029088 BFGS: 56 16:35:54 -98.312091 0.030123 BFGS: 57 16:35:54 -98.312103 0.029973 BFGS: 58 16:35:54 -98.312120 0.029996 BFGS: 59 16:35:55 -98.312141 0.034671 BFGS: 60 16:35:55 -98.312225 0.050834 BFGS: 61 16:35:55 -98.312301 0.058990 BFGS: 62 16:35:56 -98.312361 0.053859 BFGS: 63 16:35:56 -98.312373 0.046513 BFGS: 64 16:35:56 -98.312377 0.042443 BFGS: 65 16:35:56 -98.312379 0.041158 BFGS: 66 16:35:57 -98.312379 0.041045 BFGS: 67 16:35:57 -98.312380 0.041365 BFGS: 68 16:35:58 -98.312380 0.042236 BFGS: 69 16:35:58 -98.312380 0.042526 BFGS: 70 16:35:59 -98.312381 0.043971 BFGS: 71 16:35:59 -98.312384 0.047823 BFGS: 72 16:35:59 -98.312393 0.056633 BFGS: 73 16:36:00 -98.312416 0.070079 BFGS: 74 16:36:00 -98.312475 0.090401 BFGS: 75 16:36:01 -98.312613 0.120011 BFGS: 76 16:36:02 -98.312881 0.143706 BFGS: 77 16:36:03 -98.313238 0.128995 BFGS: 78 16:36:03 -98.313497 0.064873 BFGS: 79 16:36:04 -98.313569 0.010123 BFGS: 80 16:36:04 -98.313574 0.000426 BFGS: 81 16:36:05 -98.313574 0.000131 BFGS: 82 16:36:05 -98.313574 0.000010 BFGS: 83 16:36:05 -98.313574 0.000001 BFGS: 84 16:36:06 -98.313574 0.000000 BFGS: 85 16:36:06 -98.313574 0.000000 BFGS: 86 16:36:07 -98.313574 0.000000 Minimization converged after 86 steps. Maximum force component: 1.741450096989255e-09 eV/Angstrom Maximum stress component: 4.742509182679501e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['B', 'B', 'B', 'B', 'B', 'B', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[8.09989053e-01 5.88094216e-01 8.82176382e-01] [4.11905784e-01 2.21894837e-01 2.15509715e-01] [7.78105163e-01 1.90010947e-01 5.48843048e-01] [5.88094216e-01 8.09989053e-01 1.17823618e-01] [2.21894837e-01 4.11905784e-01 7.84490285e-01] [1.90010947e-01 7.78105163e-01 4.51156952e-01] [1.49839584e-01 1.81007619e-33 3.33333333e-01] [1.00000000e+00 1.49839584e-01 6.66666667e-01] [8.50160416e-01 8.50160416e-01 1.00000000e+00] [5.54236453e-01 3.91156744e-01 7.92983842e-01] [6.08843256e-01 1.63079709e-01 1.26317175e-01] [8.36920291e-01 4.45763547e-01 4.59650508e-01] [3.91156744e-01 5.54236453e-01 2.07016158e-01] [1.63079709e-01 6.08843256e-01 8.73682825e-01] [4.45763547e-01 8.36920291e-01 5.40349492e-01]] cellpar = Cell([[4.918244309487434, -2.216764879579874e-17, 3.681342123442902e-38], [-2.459122154743717, 4.259324514034375, 8.64362771031879e-37], [4.1995581167783537e-38, -1.7946301997428948e-35, 8.793434299400719]]) forces = [[-6.42149672e-10 -5.06136856e-10 -2.08709379e-10] [ 7.59402211e-10 -3.03049501e-10 -2.08709379e-10] [-1.17252539e-10 8.09186357e-10 -2.08709379e-10] [-1.17252539e-10 -8.09186357e-10 2.08709379e-10] [-6.42149672e-10 5.06136856e-10 2.08709379e-10] [ 7.59402211e-10 3.03049501e-10 2.08709379e-10] [ 1.74145010e-09 -7.84463274e-27 1.30348824e-47] [-8.70725048e-10 1.50814002e-09 1.15613276e-30] [-8.70725048e-10 -1.50814002e-09 1.15613276e-30] [ 1.02195002e-09 8.17847513e-10 1.27312832e-09] [-1.21925174e-09 4.76110926e-10 1.27312832e-09] [ 1.97301710e-10 -1.29395844e-09 1.27312832e-09] [ 1.97301710e-10 1.29395844e-09 -1.27312832e-09] [ 1.02195002e-09 -8.17847513e-10 -1.27312832e-09] [-1.21925174e-09 -4.76110926e-10 -1.27312832e-09]] stress = [ 3.42459470e-11 3.42459470e-11 4.74250918e-11 -2.80827683e-32 -1.62429439e-46 -7.76095188e-27] energy per atom = -6.4930436861867955 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0