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 16:42:52 -320.401699 5.699754 BFGS: 1 16:42:53 -327.285738 2.808194 BFGS: 2 16:42:54 -327.655698 3.271708 BFGS: 3 16:42:54 -328.300400 1.870062 BFGS: 4 16:42:55 -328.479170 0.416144 BFGS: 5 16:42:56 -328.501205 0.276641 BFGS: 6 16:42:57 -328.530068 0.222939 BFGS: 7 16:42:57 -328.553868 0.181500 BFGS: 8 16:42:58 -328.557951 0.145868 BFGS: 9 16:42:58 -328.563053 0.178592 BFGS: 10 16:42:59 -328.568421 0.074723 BFGS: 11 16:42:59 -328.569662 0.086014 BFGS: 12 16:43:00 -328.571595 0.117097 BFGS: 13 16:43:01 -328.572181 0.110965 BFGS: 14 16:43:02 -328.572524 0.097199 BFGS: 15 16:43:02 -328.572984 0.080699 BFGS: 16 16:43:03 -328.574103 0.085248 BFGS: 17 16:43:04 -328.576221 0.145003 BFGS: 18 16:43:04 -328.578753 0.161598 BFGS: 19 16:43:05 -328.581282 0.136778 BFGS: 20 16:43:06 -328.583544 0.080604 BFGS: 21 16:43:06 -328.585171 0.053339 BFGS: 22 16:43:07 -328.585870 0.044602 BFGS: 23 16:43:07 -328.586663 0.057585 BFGS: 24 16:43:08 -328.587132 0.038914 BFGS: 25 16:43:09 -328.587421 0.047321 BFGS: 26 16:43:09 -328.587724 0.059587 BFGS: 27 16:43:10 -328.588335 0.076495 BFGS: 28 16:43:10 -328.589628 0.121392 BFGS: 29 16:43:11 -328.591740 0.166020 BFGS: 30 16:43:12 -328.594097 0.179361 BFGS: 31 16:43:12 -328.596656 0.166534 BFGS: 32 16:43:13 -328.599164 0.130186 BFGS: 33 16:43:13 -328.601232 0.073435 BFGS: 34 16:43:14 -328.602429 0.037479 BFGS: 35 16:43:14 -328.602747 0.043017 BFGS: 36 16:43:15 -328.603154 0.033884 BFGS: 37 16:43:16 -328.603268 0.017502 BFGS: 38 16:43:16 -328.603295 0.003493 BFGS: 39 16:43:17 -328.603304 0.005531 BFGS: 40 16:43:17 -328.603319 0.009621 BFGS: 41 16:43:18 -328.603345 0.015022 BFGS: 42 16:43:18 -328.603389 0.018387 BFGS: 43 16:43:19 -328.603456 0.018831 BFGS: 44 16:43:19 -328.603569 0.019486 BFGS: 45 16:43:20 -328.603812 0.026627 BFGS: 46 16:43:21 -328.604605 0.049194 BFGS: 47 16:43:21 -328.605663 0.114739 BFGS: 48 16:43:22 -328.607180 0.177881 BFGS: 49 16:43:22 -328.609689 0.224339 BFGS: 50 16:43:23 -328.613049 0.260353 BFGS: 51 16:43:23 -328.617124 0.288584 BFGS: 52 16:43:24 -328.621815 0.310445 BFGS: 53 16:43:24 -328.627048 0.327203 BFGS: 54 16:43:25 -328.632758 0.339723 BFGS: 55 16:43:25 -328.638887 0.348725 BFGS: 56 16:43:26 -328.645383 0.366421 BFGS: 57 16:43:26 -328.652161 0.392715 BFGS: 58 16:43:27 -328.659842 0.426738 BFGS: 59 16:43:27 -328.667126 0.426757 BFGS: 60 16:43:28 -328.674130 0.478050 BFGS: 61 16:43:28 -328.685945 0.388559 BFGS: 62 16:43:29 -328.696375 0.364816 BFGS: 63 16:43:29 -328.704524 0.362679 BFGS: 64 16:43:30 -328.711178 0.349464 BFGS: 65 16:43:30 -328.717303 0.325259 BFGS: 66 16:43:31 -328.723441 0.285353 BFGS: 67 16:43:32 -328.727686 0.245539 BFGS: 68 16:43:32 -328.730927 0.212663 BFGS: 69 16:43:33 -328.734252 0.175100 BFGS: 70 16:43:33 -328.736915 0.169805 BFGS: 71 16:43:34 -328.739526 0.159385 BFGS: 72 16:43:34 -328.741975 0.153866 BFGS: 73 16:43:35 -328.744379 0.140730 BFGS: 74 16:43:35 -328.746591 0.134746 BFGS: 75 16:43:36 -328.748735 0.117517 BFGS: 76 16:43:37 -328.750608 0.113786 BFGS: 77 16:43:37 -328.752190 0.091335 BFGS: 78 16:43:38 -328.753498 0.060374 BFGS: 79 16:43:38 -328.754439 0.057508 BFGS: 80 16:43:39 -328.755236 0.041322 BFGS: 81 16:43:39 -328.755749 0.027002 BFGS: 82 16:43:40 -328.755988 0.005803 BFGS: 83 16:43:40 -328.756013 0.002578 BFGS: 84 16:43:41 -328.756027 0.001854 BFGS: 85 16:43:42 -328.756028 0.001805 BFGS: 86 16:43:42 -328.756029 0.000875 BFGS: 87 16:43:43 -328.756029 0.000517 BFGS: 88 16:43:43 -328.756029 0.000233 BFGS: 89 16:43:44 -328.756029 0.000151 BFGS: 90 16:43:44 -328.756029 0.000125 BFGS: 91 16:43:45 -328.756029 0.000027 BFGS: 92 16:43:45 -328.756029 0.000010 BFGS: 93 16:43:46 -328.756029 0.000002 BFGS: 94 16:43:47 -328.756029 0.000000 BFGS: 95 16:43:47 -328.756029 0.000000 BFGS: 96 16:43:48 -328.756029 0.000000 BFGS: 97 16:43:48 -328.756029 0.000000 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