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 12:25:54 -371.478954 1.197684 BFGS: 1 12:25:55 -371.935138 1.178196 BFGS: 2 12:25:56 -372.679015 4.822843 BFGS: 3 12:25:57 -373.034808 1.103004 BFGS: 4 12:25:57 -373.489538 1.063497 BFGS: 5 12:25:58 -373.821148 1.041896 BFGS: 6 12:25:59 -374.075108 1.029304 BFGS: 7 12:26:00 -374.283612 1.026535 BFGS: 8 12:26:00 -374.467998 1.031271 BFGS: 9 12:26:01 -374.630334 1.049130 BFGS: 10 12:26:02 -374.683464 2.404431 BFGS: 11 12:26:02 -374.982248 1.100054 BFGS: 12 12:26:03 -375.129054 1.448799 BFGS: 13 12:26:04 -375.300099 2.256961 BFGS: 14 12:26:04 -375.488758 2.495168 BFGS: 15 12:26:05 -375.673756 2.576098 BFGS: 16 12:26:06 -375.852213 2.627479 BFGS: 17 12:26:07 -376.026024 2.665575 BFGS: 18 12:26:07 -376.196515 2.695775 BFGS: 19 12:26:08 -376.364553 2.720929 BFGS: 20 12:26:09 -376.530740 2.742728 BFGS: 21 12:26:09 -376.695517 2.762252 BFGS: 22 12:26:10 -376.859223 2.780227 BFGS: 23 12:26:11 -377.022130 2.797141 BFGS: 24 12:26:11 -377.184474 2.813257 BFGS: 25 12:26:12 -377.346495 2.828134 BFGS: 26 12:26:13 -377.508297 2.842688 BFGS: 27 12:26:13 -377.670196 2.853554 BFGS: 28 12:26:14 -377.832349 2.860720 BFGS: 29 12:26:15 -377.994908 2.864155 BFGS: 30 12:26:15 -378.158016 2.863883 BFGS: 31 12:26:16 -378.321812 2.859952 BFGS: 32 12:26:17 -378.486431 2.852425 BFGS: 33 12:26:17 -378.652005 2.841373 BFGS: 34 12:26:18 -378.818669 2.826878 BFGS: 35 12:26:19 -378.986555 2.809032 BFGS: 36 12:26:20 -379.155805 2.787938 BFGS: 37 12:26:20 -379.326564 2.763713 BFGS: 38 12:26:21 -379.498992 2.736494 BFGS: 39 12:26:22 -379.673268 2.706437 BFGS: 40 12:26:22 -379.849605 2.673730 BFGS: 41 12:26:23 -380.028268 2.638609 BFGS: 42 12:26:23 -380.209622 2.601401 BFGS: 43 12:26:24 -380.394197 2.562615 BFGS: 44 12:26:25 -380.582842 2.523175 BFGS: 45 12:26:25 -380.777036 2.485021 BFGS: 46 12:26:26 -380.979636 2.452772 BFGS: 47 12:26:27 -381.197023 2.438869 BFGS: 48 12:26:27 -381.446953 2.479836 BFGS: 49 12:26:28 -381.795319 2.600012 BFGS: 50 12:26:28 -382.214475 1.291309 BFGS: 51 12:26:29 -382.443128 1.102115 BFGS: 52 12:26:29 -382.678648 1.082367 BFGS: 53 12:26:30 -382.892836 1.232458 BFGS: 54 12:26:31 -383.105276 1.380045 BFGS: 55 12:26:31 -383.311390 1.515591 BFGS: 56 12:26:32 -383.514233 1.613849 BFGS: 57 12:26:32 -383.713896 1.696916 BFGS: 58 12:26:33 -383.911233 1.765418 BFGS: 59 12:26:33 -384.106702 1.824708 BFGS: 60 12:26:34 -384.300807 1.877063 BFGS: 61 12:26:34 -384.494006 1.925067 BFGS: 62 12:26:35 -384.686793 1.971004 BFGS: 63 12:26:36 -384.879738 2.017569 BFGS: 64 12:26:36 -385.073507 2.068536 BFGS: 65 12:26:37 -385.269701 2.122251 BFGS: 66 12:26:37 -385.470554 2.184599 BFGS: 67 12:26:38 -385.680311 2.262867 BFGS: 68 12:26:38 -385.907559 2.369137 BFGS: 69 12:26:39 -386.171066 2.517572 BFGS: 70 12:26:39 -386.510002 2.661684 BFGS: 71 12:26:40 -386.936839 2.257524 BFGS: 72 12:26:40 -387.200577 1.015249 BFGS: 73 12:26:41 -387.361609 0.842587 BFGS: 74 12:26:41 -387.536532 0.808538 BFGS: 75 12:26:42 -387.702433 0.893755 BFGS: 76 12:26:43 -387.851663 1.050246 BFGS: 77 12:26:43 -387.978773 1.117690 BFGS: 78 12:26:44 -388.088513 1.162289 BFGS: 79 12:26:44 -388.181498 1.172527 BFGS: 80 12:26:45 -388.258829 1.162419 BFGS: 81 12:26:45 -388.314774 1.153861 BFGS: 82 12:26:46 -388.348720 1.126043 BFGS: 83 12:26:46 -388.383674 0.691469 BFGS: 84 12:26:47 -388.388342 0.488779 BFGS: 85 12:26:47 -388.393054 0.243550 BFGS: 86 12:26:48 -388.397351 0.143388 BFGS: 87 12:26:48 -388.403122 0.309609 BFGS: 88 12:26:49 -388.406446 0.355461 BFGS: 89 12:26:50 -388.409357 0.232115 BFGS: 90 12:26:50 -388.411748 0.188932 BFGS: 91 12:26:51 -388.418948 0.149827 BFGS: 92 12:26:51 -388.427869 0.162064 BFGS: 93 12:26:52 -388.434381 0.112679 BFGS: 94 12:26:52 -388.436148 0.036525 BFGS: 95 12:26:53 -388.436942 0.030373 BFGS: 96 12:26:53 -388.437585 0.045482 BFGS: 97 12:26:54 -388.438453 0.045820 BFGS: 98 12:26:54 -388.439249 0.027392 BFGS: 99 12:26:55 -388.439556 0.009108 BFGS: 100 12:26:55 -388.439571 0.001862 BFGS: 101 12:26:56 -388.439560 0.000792 BFGS: 102 12:26:56 -388.439558 0.000207 BFGS: 103 12:26:57 -388.439558 0.000035 BFGS: 104 12:26:57 -388.439558 0.000005 BFGS: 105 12:26:58 -388.439558 0.000000 BFGS: 106 12:26:58 -388.439558 0.000000 BFGS: 107 12:26:59 -388.439558 0.000000 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