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 16:59:16 -371.478954 1.197684 BFGS: 1 16:59:17 -371.935138 1.178196 BFGS: 2 16:59:17 -372.679015 4.822843 BFGS: 3 16:59:17 -373.034808 1.103004 BFGS: 4 16:59:18 -373.489538 1.063497 BFGS: 5 16:59:19 -373.821148 1.041896 BFGS: 6 16:59:19 -374.075108 1.029304 BFGS: 7 16:59:20 -374.283612 1.026535 BFGS: 8 16:59:20 -374.467998 1.031271 BFGS: 9 16:59:21 -374.630334 1.049130 BFGS: 10 16:59:21 -374.683464 2.404431 BFGS: 11 16:59:21 -374.982248 1.100054 BFGS: 12 16:59:22 -375.129054 1.448799 BFGS: 13 16:59:22 -375.300099 2.256961 BFGS: 14 16:59:23 -375.488758 2.495168 BFGS: 15 16:59:24 -375.673756 2.576098 BFGS: 16 16:59:25 -375.852213 2.627479 BFGS: 17 16:59:26 -376.026024 2.665575 BFGS: 18 16:59:26 -376.196515 2.695775 BFGS: 19 16:59:27 -376.364553 2.720929 BFGS: 20 16:59:28 -376.530740 2.742728 BFGS: 21 16:59:29 -376.695517 2.762252 BFGS: 22 16:59:29 -376.859223 2.780227 BFGS: 23 16:59:30 -377.022130 2.797141 BFGS: 24 16:59:30 -377.184474 2.813257 BFGS: 25 16:59:31 -377.346495 2.828134 BFGS: 26 16:59:31 -377.508297 2.842688 BFGS: 27 16:59:32 -377.670196 2.853554 BFGS: 28 16:59:33 -377.832349 2.860720 BFGS: 29 16:59:34 -377.994908 2.864155 BFGS: 30 16:59:34 -378.158016 2.863883 BFGS: 31 16:59:35 -378.321812 2.859952 BFGS: 32 16:59:36 -378.486431 2.852425 BFGS: 33 16:59:37 -378.652005 2.841373 BFGS: 34 16:59:38 -378.818669 2.826878 BFGS: 35 16:59:39 -378.986555 2.809032 BFGS: 36 16:59:40 -379.155805 2.787938 BFGS: 37 16:59:40 -379.326564 2.763713 BFGS: 38 16:59:42 -379.498992 2.736494 BFGS: 39 16:59:42 -379.673268 2.706437 BFGS: 40 16:59:43 -379.849605 2.673730 BFGS: 41 16:59:44 -380.028268 2.638609 BFGS: 42 16:59:45 -380.209622 2.601401 BFGS: 43 16:59:46 -380.394197 2.562615 BFGS: 44 16:59:46 -380.582842 2.523175 BFGS: 45 16:59:48 -380.777036 2.485021 BFGS: 46 16:59:48 -380.979636 2.452772 BFGS: 47 16:59:49 -381.197023 2.438869 BFGS: 48 16:59:49 -381.446953 2.479836 BFGS: 49 16:59:50 -381.795319 2.600012 BFGS: 50 16:59:51 -382.214475 1.291309 BFGS: 51 16:59:51 -382.443128 1.102115 BFGS: 52 16:59:52 -382.678648 1.082367 BFGS: 53 16:59:52 -382.892836 1.232458 BFGS: 54 16:59:53 -383.105276 1.380045 BFGS: 55 16:59:54 -383.311390 1.515591 BFGS: 56 16:59:55 -383.514233 1.613849 BFGS: 57 16:59:56 -383.713896 1.696916 BFGS: 58 16:59:57 -383.911233 1.765418 BFGS: 59 16:59:57 -384.106702 1.824708 BFGS: 60 16:59:58 -384.300807 1.877063 BFGS: 61 16:59:58 -384.494006 1.925067 BFGS: 62 16:59:59 -384.686793 1.971004 BFGS: 63 16:59:59 -384.879738 2.017569 BFGS: 64 17:00:00 -385.073507 2.068536 BFGS: 65 17:00:00 -385.269701 2.122251 BFGS: 66 17:00:01 -385.470554 2.184599 BFGS: 67 17:00:01 -385.680311 2.262867 BFGS: 68 17:00:01 -385.907559 2.369137 BFGS: 69 17:00:02 -386.171066 2.517572 BFGS: 70 17:00:02 -386.510002 2.661684 BFGS: 71 17:00:03 -386.936839 2.257524 BFGS: 72 17:00:03 -387.200577 1.015249 BFGS: 73 17:00:03 -387.361609 0.842587 BFGS: 74 17:00:04 -387.536532 0.808538 BFGS: 75 17:00:05 -387.702433 0.893755 BFGS: 76 17:00:06 -387.851663 1.050247 BFGS: 77 17:00:06 -387.978773 1.117690 BFGS: 78 17:00:07 -388.088513 1.162289 BFGS: 79 17:00:08 -388.181498 1.172527 BFGS: 80 17:00:08 -388.258829 1.162419 BFGS: 81 17:00:09 -388.314774 1.153861 BFGS: 82 17:00:09 -388.348720 1.126042 BFGS: 83 17:00:09 -388.383674 0.691469 BFGS: 84 17:00:10 -388.388342 0.488779 BFGS: 85 17:00:10 -388.393054 0.243550 BFGS: 86 17:00:11 -388.397351 0.143388 BFGS: 87 17:00:12 -388.403122 0.309609 BFGS: 88 17:00:12 -388.406446 0.355461 BFGS: 89 17:00:13 -388.409357 0.232115 BFGS: 90 17:00:14 -388.411748 0.188932 BFGS: 91 17:00:15 -388.418948 0.149827 BFGS: 92 17:00:15 -388.427869 0.162064 BFGS: 93 17:00:16 -388.434381 0.112679 BFGS: 94 17:00:16 -388.436148 0.036525 BFGS: 95 17:00:16 -388.436942 0.030373 BFGS: 96 17:00:17 -388.437585 0.045482 BFGS: 97 17:00:18 -388.438453 0.045820 BFGS: 98 17:00:18 -388.439249 0.027392 BFGS: 99 17:00:19 -388.439556 0.009108 BFGS: 100 17:00:19 -388.439571 0.001862 BFGS: 101 17:00:20 -388.439560 0.000792 BFGS: 102 17:00:20 -388.439558 0.000207 BFGS: 103 17:00:21 -388.439558 0.000035 BFGS: 104 17:00:21 -388.439558 0.000005 BFGS: 105 17:00:21 -388.439558 0.000000 BFGS: 106 17:00:22 -388.439558 0.000000 BFGS: 107 17:00:22 -388.439558 0.000000 Minimization converged after 107 steps. Maximum force component: 3.5004165480759265e-09 eV/Angstrom Maximum stress component: 1.3111777615559773e-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([[8.950400733560764, 2.844853627821097e-32, -1.1990077424122497e-32], [-8.81275542386137e-32, 8.950400733560764, -1.14393047817692e-19], [1.224191033231508e-32, -1.1439304781772754e-19, 8.950400733560764]]) forces = [[ 2.35354041e-30 4.70708082e-30 9.41416163e-30] [-9.41416163e-30 1.88283233e-29 8.23739143e-30] [ 1.88283233e-29 9.41416163e-30 -4.70708082e-30] [-1.17677020e-30 -7.06062122e-30 1.41212424e-29] [ 4.70708082e-30 -5.50524347e-10 5.50524347e-10] [ 7.06062122e-30 5.50524347e-10 5.50524347e-10] [ 2.35354041e-30 -5.50524347e-10 -5.50524347e-10] [-7.06062122e-30 5.50524347e-10 -5.50524347e-10] [ 5.50524347e-10 2.32904637e-30 -5.50524347e-10] [ 5.50524347e-10 -2.32904637e-30 5.50524347e-10] [-5.50524347e-10 2.11573696e-29 -5.50524347e-10] [-5.50524347e-10 -2.32904637e-30 5.50524347e-10] [-5.50524347e-10 5.50524347e-10 -1.29199782e-29] [ 5.50524347e-10 5.50524347e-10 -2.32904637e-30] [-5.50524347e-10 -5.50524347e-10 2.11573696e-29] [ 5.50524347e-10 -5.50524347e-10 5.85935698e-30] [ 1.85925043e-41 -1.65797800e-09 1.65797800e-09] [ 1.88283233e-29 1.65797800e-09 1.65797800e-09] [-7.06062122e-30 -1.65797800e-09 -1.65797800e-09] [-2.35354041e-30 1.65797800e-09 -1.65797800e-09] [ 1.65797800e-09 2.58973227e-29 -1.65797800e-09] [ 1.65797800e-09 2.34516216e-30 1.65797800e-09] [-1.65797800e-09 2.58973227e-29 -1.65797800e-09] [-1.65797800e-09 -1.64831611e-29 1.65797800e-09] [-1.65797800e-09 1.65797800e-09 -1.47180058e-29] [ 1.65797800e-09 1.65797800e-09 -2.36191865e-30] [-1.65797800e-09 -1.65797800e-09 2.58973227e-29] [ 1.65797800e-09 -1.65797800e-09 2.06018568e-29] [-3.50041655e-09 -3.50041655e-09 -3.50041655e-09] [ 3.50041655e-09 3.50041655e-09 -3.50041655e-09] [ 3.50041655e-09 -3.50041655e-09 3.50041655e-09] [-3.50041655e-09 3.50041655e-09 3.50041655e-09] [-3.50041655e-09 -3.50041655e-09 3.50041655e-09] [ 3.50041655e-09 3.50041655e-09 3.50041655e-09] [-3.50041655e-09 3.50041655e-09 -3.50041655e-09] [ 3.50041655e-09 -3.50041655e-09 -3.50041655e-09] [ 1.01142365e-09 -7.29435568e-10 1.98100715e-09] [-1.01142365e-09 7.29435568e-10 1.98100715e-09] [-1.01142365e-09 -7.29435568e-10 -1.98100715e-09] [ 1.01142365e-09 7.29435568e-10 -1.98100715e-09] [ 1.98100715e-09 1.01142365e-09 -7.29435568e-10] [ 1.98100715e-09 -1.01142365e-09 7.29435568e-10] [-1.98100715e-09 -1.01142365e-09 -7.29435568e-10] [-1.98100715e-09 1.01142365e-09 7.29435568e-10] [-7.29435568e-10 1.98100715e-09 1.01142365e-09] [ 7.29435568e-10 1.98100715e-09 -1.01142365e-09] [-7.29435568e-10 -1.98100715e-09 -1.01142365e-09] [ 7.29435568e-10 -1.98100715e-09 1.01142365e-09] [-7.29435568e-10 1.01142365e-09 -1.98100715e-09] [ 7.29435568e-10 -1.01142365e-09 -1.98100715e-09] [-7.29435568e-10 -1.01142365e-09 1.98100715e-09] [ 7.29435568e-10 1.01142365e-09 1.98100715e-09] [ 1.01142365e-09 1.98100715e-09 7.29435568e-10] [-1.01142365e-09 1.98100715e-09 -7.29435568e-10] [-1.01142365e-09 -1.98100715e-09 7.29435568e-10] [ 1.01142365e-09 -1.98100715e-09 -7.29435568e-10] [ 1.98100715e-09 -7.29435568e-10 -1.01142365e-09] [ 1.98100715e-09 7.29435568e-10 1.01142365e-09] [-1.98100715e-09 -7.29435568e-10 1.01142365e-09] [-1.98100715e-09 7.29435568e-10 -1.01142365e-09]] stress = [-1.31117776e-10 -1.31117776e-10 -1.31117776e-10 1.59982915e-28 -3.28242052e-33 1.31001301e-51] energy per atom = -6.423482488334337 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0