element(s): ['B'] AFLOW prototype label: A_tP48_134_2m2n Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', '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: ['8.6368', '0.58008753', '0.62458439', '0.13261251', '0.49453239', '0.66973562', '0.57898652', '0.83369612', '0.65429097', '0.47700353', '0.83295245', '0.34095524'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['B', 'B', 'B', 'B'] representative atom coordinates = [[0.87458439 0.87458439 0.38261251] [0.74453239 0.74453239 0.91973562] [0.32898652 0.08369612 0.40429097] [0.22700353 0.08295245 0.09095524]] spacegroup = 134 cell = [[8.6368, 0, 0], [0, 8.6368, 0], [0, 0, 5.0101]] ========================================= Step Time Energy fmax BFGS: 0 17:43:34 -320.401699 5.6998 BFGS: 1 17:43:34 -327.285738 2.8082 BFGS: 2 17:43:35 -327.655698 3.2717 BFGS: 3 17:43:35 -328.300400 1.8701 BFGS: 4 17:43:35 -328.479170 0.4161 BFGS: 5 17:43:36 -328.501205 0.2766 BFGS: 6 17:43:36 -328.530068 0.2229 BFGS: 7 17:43:36 -328.553868 0.1815 BFGS: 8 17:43:37 -328.557951 0.1459 BFGS: 9 17:43:37 -328.563053 0.1786 BFGS: 10 17:43:37 -328.568421 0.0747 BFGS: 11 17:43:38 -328.569662 0.0860 BFGS: 12 17:43:38 -328.571595 0.1171 BFGS: 13 17:43:38 -328.572181 0.1110 BFGS: 14 17:43:38 -328.572524 0.0972 BFGS: 15 17:43:38 -328.572984 0.0807 BFGS: 16 17:43:38 -328.574103 0.0852 BFGS: 17 17:43:38 -328.576221 0.1450 BFGS: 18 17:43:38 -328.578753 0.1616 BFGS: 19 17:43:39 -328.581282 0.1368 BFGS: 20 17:43:39 -328.583544 0.0806 BFGS: 21 17:43:39 -328.585171 0.0533 BFGS: 22 17:43:40 -328.585870 0.0446 BFGS: 23 17:43:40 -328.586663 0.0576 BFGS: 24 17:43:40 -328.587132 0.0389 BFGS: 25 17:43:41 -328.587421 0.0473 BFGS: 26 17:43:41 -328.587724 0.0596 BFGS: 27 17:43:42 -328.588335 0.0765 BFGS: 28 17:43:42 -328.589628 0.1214 BFGS: 29 17:43:42 -328.591740 0.1660 BFGS: 30 17:43:42 -328.594097 0.1794 BFGS: 31 17:43:43 -328.596656 0.1665 BFGS: 32 17:43:43 -328.599164 0.1302 BFGS: 33 17:43:43 -328.601232 0.0734 BFGS: 34 17:43:44 -328.602429 0.0375 BFGS: 35 17:43:44 -328.602747 0.0430 BFGS: 36 17:43:44 -328.603154 0.0339 BFGS: 37 17:43:45 -328.603268 0.0175 BFGS: 38 17:43:45 -328.603295 0.0035 BFGS: 39 17:43:45 -328.603304 0.0055 BFGS: 40 17:43:46 -328.603319 0.0096 BFGS: 41 17:43:46 -328.603345 0.0150 BFGS: 42 17:43:46 -328.603389 0.0184 BFGS: 43 17:43:46 -328.603456 0.0188 BFGS: 44 17:43:47 -328.603569 0.0195 BFGS: 45 17:43:47 -328.603812 0.0266 BFGS: 46 17:43:47 -328.604605 0.0492 BFGS: 47 17:43:47 -328.605663 0.1147 BFGS: 48 17:43:47 -328.607180 0.1779 BFGS: 49 17:43:48 -328.609689 0.2243 BFGS: 50 17:43:48 -328.613049 0.2604 BFGS: 51 17:43:48 -328.617124 0.2886 BFGS: 52 17:43:48 -328.621815 0.3104 BFGS: 53 17:43:49 -328.627048 0.3272 BFGS: 54 17:43:49 -328.632758 0.3397 BFGS: 55 17:43:49 -328.638887 0.3487 BFGS: 56 17:43:49 -328.645383 0.3664 BFGS: 57 17:43:50 -328.652161 0.3927 BFGS: 58 17:43:50 -328.659842 0.4267 BFGS: 59 17:43:50 -328.667126 0.4268 BFGS: 60 17:43:50 -328.674130 0.4781 BFGS: 61 17:43:50 -328.685945 0.3886 BFGS: 62 17:43:50 -328.696375 0.3648 BFGS: 63 17:43:50 -328.704524 0.3627 BFGS: 64 17:43:51 -328.711178 0.3495 BFGS: 65 17:43:51 -328.717303 0.3253 BFGS: 66 17:43:51 -328.723441 0.2854 BFGS: 67 17:43:51 -328.727686 0.2455 BFGS: 68 17:43:51 -328.730927 0.2127 BFGS: 69 17:43:51 -328.734252 0.1751 BFGS: 70 17:43:51 -328.736915 0.1698 BFGS: 71 17:43:52 -328.739526 0.1594 BFGS: 72 17:43:52 -328.741975 0.1539 BFGS: 73 17:43:52 -328.744379 0.1407 BFGS: 74 17:43:52 -328.746591 0.1347 BFGS: 75 17:43:52 -328.748735 0.1175 BFGS: 76 17:43:52 -328.750608 0.1138 BFGS: 77 17:43:52 -328.752190 0.0913 BFGS: 78 17:43:52 -328.753498 0.0604 BFGS: 79 17:43:52 -328.754439 0.0575 BFGS: 80 17:43:52 -328.755236 0.0413 BFGS: 81 17:43:52 -328.755749 0.0270 BFGS: 82 17:43:53 -328.755988 0.0058 BFGS: 83 17:43:53 -328.756013 0.0026 BFGS: 84 17:43:53 -328.756027 0.0019 BFGS: 85 17:43:53 -328.756028 0.0018 BFGS: 86 17:43:53 -328.756029 0.0009 BFGS: 87 17:43:53 -328.756029 0.0005 BFGS: 88 17:43:54 -328.756029 0.0002 BFGS: 89 17:43:54 -328.756029 0.0002 BFGS: 90 17:43:54 -328.756029 0.0001 BFGS: 91 17:43:55 -328.756029 0.0000 BFGS: 92 17:43:55 -328.756029 0.0000 BFGS: 93 17:43:55 -328.756029 0.0000 BFGS: 94 17:43:55 -328.756029 0.0000 BFGS: 95 17:43:56 -328.756029 0.0000 BFGS: 96 17:43:56 -328.756029 0.0000 BFGS: 97 17:43:56 -328.756029 0.0000 Minimization converged after 97 steps. Maximum force component: 7.341927192831904e-09 eV/Angstrom Maximum stress component: 2.6928983210808326e-10 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', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B', 'B'] basis = [[0.85719923 0.85719923 0.41269272] [0.14280077 0.14280077 0.41269272] [0.64280077 0.35719923 0.91269272] [0.35719923 0.64280077 0.91269272] [0.14280077 0.85719923 0.58730728] [0.85719923 0.14280077 0.58730728] [0.35719923 0.35719923 0.08730728] [0.64280077 0.64280077 0.08730728] [0.76377983 0.76377983 0.92006426] [0.23622017 0.23622017 0.92006426] [0.73622017 0.26377983 0.42006426] [0.26377983 0.73622017 0.42006426] [0.23622017 0.76377983 0.07993574] [0.76377983 0.23622017 0.07993574] [0.26377983 0.26377983 0.57993574] [0.73622017 0.73622017 0.57993574] [0.33905025 0.09368489 0.41186047] [0.66094975 0.90631511 0.41186047] [0.40631511 0.83905025 0.91186047] [0.59368489 0.16094975 0.91186047] [0.66094975 0.09368489 0.58813953] [0.33905025 0.90631511 0.58813953] [0.59368489 0.83905025 0.08813953] [0.40631511 0.16094975 0.08813953] [0.16094975 0.40631511 0.08813953] [0.83905025 0.59368489 0.08813953] [0.09368489 0.66094975 0.58813953] [0.90631511 0.33905025 0.58813953] [0.83905025 0.40631511 0.91186047] [0.16094975 0.59368489 0.91186047] [0.90631511 0.66094975 0.41186047] [0.09368489 0.33905025 0.41186047] [0.21697211 0.06978408 0.1287967 ] [0.78302789 0.93021592 0.1287967 ] [0.43021592 0.71697211 0.6287967 ] [0.56978408 0.28302789 0.6287967 ] [0.78302789 0.06978408 0.8712033 ] [0.21697211 0.93021592 0.8712033 ] [0.56978408 0.71697211 0.3712033 ] [0.43021592 0.28302789 0.3712033 ] [0.28302789 0.43021592 0.3712033 ] [0.71697211 0.56978408 0.3712033 ] [0.06978408 0.78302789 0.8712033 ] [0.93021592 0.21697211 0.8712033 ] [0.71697211 0.43021592 0.6287967 ] [0.28302789 0.56978408 0.6287967 ] [0.93021592 0.78302789 0.1287967 ] [0.06978408 0.21697211 0.1287967 ]] cellpar = Cell([[8.415438935643344, 5.620827273010872e-37, 3.7398094588694366e-35], [1.5283373171055637e-36, 8.415438935643346, 8.55331403976053e-18], [-3.9249892847371155e-39, 5.205025057384246e-18, 5.036686304220109]]) forces = [[-3.04072143e-09 -3.04072143e-09 -3.65173844e-09] [ 3.04072143e-09 3.04072143e-09 -3.65173844e-09] [ 3.04072143e-09 -3.04072143e-09 -3.65173844e-09] [-3.04072143e-09 3.04072143e-09 -3.65173844e-09] [ 3.04072143e-09 -3.04072143e-09 3.65173844e-09] [-3.04072143e-09 3.04072143e-09 3.65173844e-09] [-3.04072143e-09 -3.04072143e-09 3.65173844e-09] [ 3.04072143e-09 3.04072143e-09 3.65173844e-09] [-5.16107899e-09 -5.16107899e-09 4.80170528e-09] [ 5.16107899e-09 5.16107899e-09 4.80170528e-09] [ 5.16107899e-09 -5.16107899e-09 4.80170528e-09] [-5.16107899e-09 5.16107899e-09 4.80170528e-09] [ 5.16107899e-09 -5.16107899e-09 -4.80170528e-09] [-5.16107899e-09 5.16107899e-09 -4.80170528e-09] [-5.16107899e-09 -5.16107899e-09 -4.80170528e-09] [ 5.16107899e-09 5.16107899e-09 -4.80170528e-09] [-5.96719683e-10 2.32894387e-09 -5.17209163e-09] [ 5.96719683e-10 -2.32894387e-09 -5.17209163e-09] [-2.32894387e-09 -5.96719683e-10 -5.17209163e-09] [ 2.32894387e-09 5.96719683e-10 -5.17209163e-09] [ 5.96719683e-10 2.32894387e-09 5.17209163e-09] [-5.96719683e-10 -2.32894387e-09 5.17209163e-09] [ 2.32894387e-09 -5.96719683e-10 5.17209163e-09] [-2.32894387e-09 5.96719683e-10 5.17209163e-09] [ 5.96719683e-10 -2.32894387e-09 5.17209163e-09] [-5.96719683e-10 2.32894387e-09 5.17209163e-09] [ 2.32894387e-09 5.96719683e-10 5.17209163e-09] [-2.32894387e-09 -5.96719683e-10 5.17209163e-09] [-5.96719683e-10 -2.32894387e-09 -5.17209163e-09] [ 5.96719683e-10 2.32894387e-09 -5.17209163e-09] [-2.32894387e-09 5.96719683e-10 -5.17209163e-09] [ 2.32894387e-09 -5.96719683e-10 -5.17209163e-09] [-8.88634181e-10 2.38017511e-10 7.34192719e-09] [ 8.88634181e-10 -2.38017511e-10 7.34192719e-09] [-2.38017511e-10 -8.88634181e-10 7.34192719e-09] [ 2.38017511e-10 8.88634181e-10 7.34192719e-09] [ 8.88634181e-10 2.38017511e-10 -7.34192719e-09] [-8.88634181e-10 -2.38017511e-10 -7.34192719e-09] [ 2.38017511e-10 -8.88634181e-10 -7.34192719e-09] [-2.38017511e-10 8.88634181e-10 -7.34192719e-09] [ 8.88634181e-10 -2.38017511e-10 -7.34192719e-09] [-8.88634181e-10 2.38017511e-10 -7.34192719e-09] [ 2.38017511e-10 8.88634181e-10 -7.34192719e-09] [-2.38017511e-10 -8.88634181e-10 -7.34192719e-09] [-8.88634181e-10 -2.38017511e-10 7.34192719e-09] [ 8.88634181e-10 2.38017511e-10 7.34192719e-09] [-2.38017511e-10 8.88634181e-10 7.34192719e-09] [ 2.38017511e-10 -8.88634181e-10 7.34192719e-09]] stress = [ 1.31117957e-10 1.31117957e-10 2.69289832e-10 -6.87764928e-26 -1.86113878e-32 2.06627912e-48] energy per atom = -6.697817568359988 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0