element(s): ['C', 'V'] AFLOW prototype label: A7B8_cP60_212_a2d_ce Parameter names: ['a', 'x2', 'y3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.3869', '0.37824378', '0.62880062', '0.37381755', '0.14250186', '0.37243036', '0.11945015'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'V', 'V'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.125 0.62880062 0.62119938] [0.125 0.37381755 0.87618245] [0.37824378 0.37824378 0.37824378] [0.14250186 0.37243036 0.11945015]] spacegroup = 212 cell = [[8.3869, 0, 0], [0, 8.3869, 0], [0, 0, 8.3869]] ========================================= Step Time Energy fmax BFGS: 0 17:04:08 -371.478954 1.1977 BFGS: 1 17:04:09 -371.935138 1.1782 BFGS: 2 17:04:09 -372.679015 4.8228 BFGS: 3 17:04:10 -373.034808 1.1030 BFGS: 4 17:04:10 -373.489538 1.0635 BFGS: 5 17:04:11 -373.821148 1.0419 BFGS: 6 17:04:11 -374.075108 1.0293 BFGS: 7 17:04:11 -374.283612 1.0265 BFGS: 8 17:04:12 -374.467998 1.0313 BFGS: 9 17:04:12 -374.630334 1.0491 BFGS: 10 17:04:12 -374.683464 2.4044 BFGS: 11 17:04:13 -374.982248 1.1001 BFGS: 12 17:04:13 -375.129054 1.4488 BFGS: 13 17:04:13 -375.300099 2.2570 BFGS: 14 17:04:14 -375.488758 2.4952 BFGS: 15 17:04:14 -375.673756 2.5761 BFGS: 16 17:04:14 -375.852213 2.6275 BFGS: 17 17:04:14 -376.026024 2.6656 BFGS: 18 17:04:15 -376.196515 2.6958 BFGS: 19 17:04:15 -376.364553 2.7209 BFGS: 20 17:04:16 -376.530740 2.7427 BFGS: 21 17:04:16 -376.695517 2.7623 BFGS: 22 17:04:16 -376.859223 2.7802 BFGS: 23 17:04:16 -377.022130 2.7971 BFGS: 24 17:04:17 -377.184474 2.8133 BFGS: 25 17:04:17 -377.346495 2.8281 BFGS: 26 17:04:17 -377.508297 2.8427 BFGS: 27 17:04:18 -377.670196 2.8536 BFGS: 28 17:04:18 -377.832349 2.8607 BFGS: 29 17:04:18 -377.994908 2.8642 BFGS: 30 17:04:19 -378.158016 2.8639 BFGS: 31 17:04:19 -378.321812 2.8600 BFGS: 32 17:04:19 -378.486431 2.8524 BFGS: 33 17:04:20 -378.652005 2.8414 BFGS: 34 17:04:20 -378.818669 2.8269 BFGS: 35 17:04:21 -378.986555 2.8090 BFGS: 36 17:04:21 -379.155805 2.7879 BFGS: 37 17:04:21 -379.326564 2.7637 BFGS: 38 17:04:22 -379.498992 2.7365 BFGS: 39 17:04:22 -379.673268 2.7064 BFGS: 40 17:04:22 -379.849605 2.6737 BFGS: 41 17:04:23 -380.028268 2.6386 BFGS: 42 17:04:23 -380.209622 2.6014 BFGS: 43 17:04:23 -380.394197 2.5626 BFGS: 44 17:04:23 -380.582842 2.5232 BFGS: 45 17:04:24 -380.777036 2.4850 BFGS: 46 17:04:24 -380.979636 2.4528 BFGS: 47 17:04:24 -381.197023 2.4389 BFGS: 48 17:04:25 -381.446953 2.4798 BFGS: 49 17:04:25 -381.795319 2.6000 BFGS: 50 17:04:26 -382.214475 1.2913 BFGS: 51 17:04:26 -382.443128 1.1021 BFGS: 52 17:04:27 -382.678648 1.0824 BFGS: 53 17:04:27 -382.892836 1.2325 BFGS: 54 17:04:27 -383.105276 1.3800 BFGS: 55 17:04:27 -383.311390 1.5156 BFGS: 56 17:04:28 -383.514233 1.6138 BFGS: 57 17:04:28 -383.713896 1.6969 BFGS: 58 17:04:28 -383.911233 1.7654 BFGS: 59 17:04:28 -384.106702 1.8247 BFGS: 60 17:04:29 -384.300807 1.8771 BFGS: 61 17:04:29 -384.494006 1.9251 BFGS: 62 17:04:29 -384.686793 1.9710 BFGS: 63 17:04:29 -384.879738 2.0176 BFGS: 64 17:04:29 -385.073507 2.0685 BFGS: 65 17:04:30 -385.269701 2.1223 BFGS: 66 17:04:30 -385.470554 2.1846 BFGS: 67 17:04:30 -385.680311 2.2629 BFGS: 68 17:04:30 -385.907559 2.3691 BFGS: 69 17:04:31 -386.171066 2.5176 BFGS: 70 17:04:31 -386.510002 2.6617 BFGS: 71 17:04:31 -386.936839 2.2575 BFGS: 72 17:04:31 -387.200577 1.0152 BFGS: 73 17:04:32 -387.361609 0.8426 BFGS: 74 17:04:32 -387.536532 0.8085 BFGS: 75 17:04:32 -387.702433 0.8938 BFGS: 76 17:04:33 -387.851663 1.0502 BFGS: 77 17:04:33 -387.978773 1.1177 BFGS: 78 17:04:33 -388.088513 1.1623 BFGS: 79 17:04:33 -388.181498 1.1725 BFGS: 80 17:04:34 -388.258829 1.1624 BFGS: 81 17:04:34 -388.314774 1.1539 BFGS: 82 17:04:34 -388.348720 1.1260 BFGS: 83 17:04:34 -388.383674 0.6915 BFGS: 84 17:04:35 -388.388342 0.4888 BFGS: 85 17:04:35 -388.393054 0.2435 BFGS: 86 17:04:36 -388.397351 0.1434 BFGS: 87 17:04:36 -388.403122 0.3096 BFGS: 88 17:04:36 -388.406446 0.3555 BFGS: 89 17:04:37 -388.409357 0.2321 BFGS: 90 17:04:37 -388.411748 0.1889 BFGS: 91 17:04:38 -388.418948 0.1498 BFGS: 92 17:04:38 -388.427869 0.1621 BFGS: 93 17:04:38 -388.434381 0.1127 BFGS: 94 17:04:39 -388.436148 0.0365 BFGS: 95 17:04:39 -388.436942 0.0304 BFGS: 96 17:04:40 -388.437585 0.0455 BFGS: 97 17:04:40 -388.438453 0.0458 BFGS: 98 17:04:40 -388.439249 0.0274 BFGS: 99 17:04:40 -388.439556 0.0091 BFGS: 100 17:04:41 -388.439571 0.0019 BFGS: 101 17:04:41 -388.439560 0.0008 BFGS: 102 17:04:41 -388.439558 0.0002 BFGS: 103 17:04:42 -388.439558 0.0000 BFGS: 104 17:04:42 -388.439558 0.0000 BFGS: 105 17:04:43 -388.439558 0.0000 BFGS: 106 17:04:43 -388.439558 0.0000 BFGS: 107 17:04:43 -388.439558 0.0000 Minimization converged after 107 steps. Maximum force component: 3.5079853453941175e-09 eV/Angstrom Maximum stress component: 1.3116279109518986e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.125 0.125 0.125 ] [0.375 0.875 0.625 ] [0.875 0.625 0.375 ] [0.625 0.375 0.875 ] [0.125 0.64390778 0.60609222] [0.375 0.35609222 0.10609222] [0.875 0.14390778 0.89390778] [0.625 0.85609222 0.39390778] [0.60609222 0.125 0.64390778] [0.10609222 0.375 0.35609222] [0.89390778 0.875 0.14390778] [0.39390778 0.625 0.85609222] [0.64390778 0.60609222 0.125 ] [0.35609222 0.10609222 0.375 ] [0.14390778 0.89390778 0.875 ] [0.85609222 0.39390778 0.625 ] [0.125 0.36751881 0.88248119] [0.375 0.63248119 0.38248119] [0.875 0.86751881 0.61751881] [0.625 0.13248119 0.11751881] [0.88248119 0.125 0.36751881] [0.38248119 0.375 0.63248119] [0.61751881 0.875 0.86751881] [0.11751881 0.625 0.13248119] [0.36751881 0.88248119 0.125 ] [0.63248119 0.38248119 0.375 ] [0.86751881 0.61751881 0.875 ] [0.13248119 0.11751881 0.625 ] [0.37321777 0.37321777 0.37321777] [0.12678223 0.62678223 0.87321777] [0.62678223 0.87321777 0.12678223] [0.87321777 0.12678223 0.62678223] [0.62321777 0.12321777 0.37678223] [0.87678223 0.87678223 0.87678223] [0.12321777 0.37678223 0.62321777] [0.37678223 0.62321777 0.12321777] [0.15899146 0.37126442 0.10645703] [0.34100854 0.62873558 0.60645703] [0.84100854 0.87126442 0.39354297] [0.65899146 0.12873558 0.89354297] [0.10645703 0.15899146 0.37126442] [0.60645703 0.34100854 0.62873558] [0.39354297 0.84100854 0.87126442] [0.89354297 0.65899146 0.12873558] [0.37126442 0.10645703 0.15899146] [0.62873558 0.60645703 0.34100854] [0.87126442 0.39354297 0.84100854] [0.12873558 0.89354297 0.65899146] [0.62126442 0.90899146 0.64354297] [0.87873558 0.09100854 0.14354297] [0.12126442 0.59100854 0.35645703] [0.37873558 0.40899146 0.85645703] [0.40899146 0.85645703 0.37873558] [0.59100854 0.35645703 0.12126442] [0.09100854 0.14354297 0.87873558] [0.90899146 0.64354297 0.62126442] [0.35645703 0.12126442 0.59100854] [0.85645703 0.37873558 0.40899146] [0.64354297 0.62126442 0.90899146] [0.14354297 0.87873558 0.09100854]] cellpar = Cell([[8.950400733561025, 8.538980915708958e-34, -2.915469888474891e-33], [1.1874233437297404e-32, 8.950400733561025, -8.83195810782413e-19], [2.914788437322752e-33, -8.831958107824153e-19, 8.950400733561025]]) forces = [[-3.10823385e-63 -1.76515531e-30 -2.35354041e-30] [-4.70708082e-30 7.06062122e-30 -2.35354041e-30] [ 2.35354041e-30 -2.35354041e-30 -1.17677020e-29] [-1.33125016e-62 -1.17677020e-29 7.06062122e-30] [-4.70708082e-30 -5.48528195e-10 5.48528195e-10] [-9.41416163e-30 5.48528195e-10 5.48528195e-10] [ 9.41416163e-30 -5.48528195e-10 -5.48528195e-10] [ 5.49082476e-43 5.48528195e-10 -5.48528195e-10] [ 5.48528195e-10 5.53037103e-29 -5.48528195e-10] [ 5.48528195e-10 -5.41269401e-29 5.48528195e-10] [-5.48528195e-10 5.41269401e-29 -5.48528195e-10] [-5.48528195e-10 -6.00107911e-29 5.48528195e-10] [-5.48528195e-10 5.48528195e-10 -5.41269401e-29] [ 5.48528195e-10 5.48528195e-10 -5.41269401e-29] [-5.48528195e-10 -5.48528195e-10 5.17733997e-29] [ 5.48528195e-10 -5.48528195e-10 4.94198593e-29] [-1.66631916e-42 -1.66463707e-09 1.66463707e-09] [ 7.06062122e-30 1.66463707e-09 1.66463707e-09] [ 4.70708082e-30 -1.66463707e-09 -1.66463707e-09] [-4.70708082e-30 1.66463707e-09 -1.66463707e-09] [ 1.66463707e-09 1.63672471e-28 -1.66463707e-09] [ 1.66463707e-09 -1.66614396e-28 1.66463707e-09] [-1.66463707e-09 1.73675017e-28 -1.66463707e-09] [-1.66463707e-09 -1.64849241e-28 1.66463707e-09] [-1.66463707e-09 1.66463707e-09 -1.64260856e-28] [ 1.66463707e-09 1.66463707e-09 -1.66614396e-28] [-1.66463707e-09 -1.66463707e-09 1.73675017e-28] [ 1.66463707e-09 -1.66463707e-09 1.61907315e-28] [-3.50798535e-09 -3.50798535e-09 -3.50798535e-09] [ 3.50798535e-09 3.50798535e-09 -3.50798535e-09] [ 3.50798535e-09 -3.50798535e-09 3.50798535e-09] [-3.50798535e-09 3.50798535e-09 3.50798535e-09] [-3.50798535e-09 -3.50798535e-09 3.50798535e-09] [ 3.50798535e-09 3.50798535e-09 3.50798535e-09] [-3.50798535e-09 3.50798535e-09 -3.50798535e-09] [ 3.50798535e-09 -3.50798535e-09 -3.50798535e-09] [ 1.01972440e-09 -7.33186848e-10 1.98681392e-09] [-1.01972440e-09 7.33186848e-10 1.98681392e-09] [-1.01972440e-09 -7.33186848e-10 -1.98681392e-09] [ 1.01972440e-09 7.33186848e-10 -1.98681392e-09] [ 1.98681392e-09 1.01972440e-09 -7.33186848e-10] [ 1.98681392e-09 -1.01972440e-09 7.33186848e-10] [-1.98681392e-09 -1.01972440e-09 -7.33186848e-10] [-1.98681392e-09 1.01972440e-09 7.33186848e-10] [-7.33186848e-10 1.98681392e-09 1.01972440e-09] [ 7.33186848e-10 1.98681392e-09 -1.01972440e-09] [-7.33186848e-10 -1.98681392e-09 -1.01972440e-09] [ 7.33186848e-10 -1.98681392e-09 1.01972440e-09] [-7.33186848e-10 1.01972440e-09 -1.98681392e-09] [ 7.33186848e-10 -1.01972440e-09 -1.98681392e-09] [-7.33186848e-10 -1.01972440e-09 1.98681392e-09] [ 7.33186848e-10 1.01972440e-09 1.98681392e-09] [ 1.01972440e-09 1.98681392e-09 7.33186848e-10] [-1.01972440e-09 1.98681392e-09 -7.33186848e-10] [-1.01972440e-09 -1.98681392e-09 7.33186848e-10] [ 1.01972440e-09 -1.98681392e-09 -7.33186848e-10] [ 1.98681392e-09 -7.33186848e-10 -1.01972440e-09] [ 1.98681392e-09 7.33186848e-10 1.01972440e-09] [-1.98681392e-09 -7.33186848e-10 1.01972440e-09] [-1.98681392e-09 7.33186848e-10 -1.01972440e-09]] stress = [-1.31162791e-10 -1.31162791e-10 -1.31162791e-10 -2.91394580e-30 6.56484103e-33 -6.01533340e-52] energy per atom = -6.423482488334291 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0