element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 16:01:23 -100.711275 11.3691 BFGS: 1 16:01:23 -101.831529 11.0539 BFGS: 2 16:01:24 -102.933606 11.1014 BFGS: 3 16:01:24 -104.020408 8.9117 BFGS: 4 16:01:24 -104.167366 3.5337 BFGS: 5 16:01:24 -104.253416 2.1431 BFGS: 6 16:01:24 -104.214610 4.6847 BFGS: 7 16:01:24 -104.273575 0.5190 BFGS: 8 16:01:24 -104.274966 0.0868 BFGS: 9 16:01:24 -104.275724 0.1686 BFGS: 10 16:01:24 -104.277602 0.5338 BFGS: 11 16:01:24 -104.283070 1.2089 BFGS: 12 16:01:24 -104.294049 2.0047 BFGS: 13 16:01:24 -104.306048 2.5047 BFGS: 14 16:01:24 -104.319070 2.8412 BFGS: 15 16:01:24 -104.332786 3.0655 BFGS: 16 16:01:24 -104.346902 3.1952 BFGS: 17 16:01:24 -104.361144 3.2311 BFGS: 18 16:01:24 -104.375251 3.1615 BFGS: 19 16:01:24 -104.388954 2.9582 BFGS: 20 16:01:24 -104.401954 2.5635 BFGS: 21 16:01:24 -104.413782 1.8403 BFGS: 22 16:01:24 -104.421601 0.6594 BFGS: 23 16:01:24 -104.423430 0.1862 BFGS: 24 16:01:25 -104.423742 0.0009 BFGS: 25 16:01:25 -104.423744 0.0017 BFGS: 26 16:01:25 -104.423744 0.0002 BFGS: 27 16:01:25 -104.423744 0.0001 BFGS: 28 16:01:25 -104.423744 0.0001 BFGS: 29 16:01:25 -104.423744 0.0001 BFGS: 30 16:01:25 -104.423744 0.0001 BFGS: 31 16:01:25 -104.423744 0.0002 BFGS: 32 16:01:25 -104.423744 0.0004 BFGS: 33 16:01:25 -104.423744 0.0007 BFGS: 34 16:01:25 -104.423744 0.0013 BFGS: 35 16:01:25 -104.423744 0.0021 BFGS: 36 16:01:25 -104.423745 0.0036 BFGS: 37 16:01:25 -104.423745 0.0059 BFGS: 38 16:01:25 -104.423745 0.0099 BFGS: 39 16:01:25 -104.423746 0.0171 BFGS: 40 16:01:25 -104.423749 0.0248 BFGS: 41 16:01:25 -104.423751 0.0313 BFGS: 42 16:01:25 -104.423754 0.0372 BFGS: 43 16:01:25 -104.423757 0.0430 BFGS: 44 16:01:25 -104.423760 0.0487 BFGS: 45 16:01:26 -104.423763 0.0546 BFGS: 46 16:01:26 -104.423767 0.0606 BFGS: 47 16:01:26 -104.423770 0.0666 BFGS: 48 16:01:26 -104.423774 0.0728 BFGS: 49 16:01:26 -104.423778 0.0791 BFGS: 50 16:01:26 -104.423782 0.0855 BFGS: 51 16:01:26 -104.423787 0.0919 BFGS: 52 16:01:26 -104.423792 0.0985 BFGS: 53 16:01:26 -104.423797 0.1051 BFGS: 54 16:01:26 -104.423804 0.1118 BFGS: 55 16:01:26 -104.423810 0.1186 BFGS: 56 16:01:26 -104.423818 0.1255 BFGS: 57 16:01:26 -104.423826 0.1325 BFGS: 58 16:01:26 -104.423835 0.1396 BFGS: 59 16:01:26 -104.423844 0.1467 BFGS: 60 16:01:26 -104.423855 0.1540 BFGS: 61 16:01:26 -104.423866 0.1614 BFGS: 62 16:01:26 -104.423877 0.1688 BFGS: 63 16:01:26 -104.423890 0.1764 BFGS: 64 16:01:26 -104.423903 0.1840 BFGS: 65 16:01:26 -104.423917 0.1918 BFGS: 66 16:01:27 -104.423932 0.1996 BFGS: 67 16:01:27 -104.423947 0.2076 BFGS: 68 16:01:27 -104.423963 0.2156 BFGS: 69 16:01:27 -104.423980 0.2238 BFGS: 70 16:01:27 -104.423998 0.2321 BFGS: 71 16:01:27 -104.424017 0.2405 BFGS: 72 16:01:27 -104.424036 0.2490 BFGS: 73 16:01:27 -104.424056 0.2577 BFGS: 74 16:01:27 -104.424076 0.2665 BFGS: 75 16:01:27 -104.424097 0.2755 BFGS: 76 16:01:27 -104.424119 0.2846 BFGS: 77 16:01:27 -104.424141 0.2939 BFGS: 78 16:01:27 -104.424164 0.3034 BFGS: 79 16:01:27 -104.424187 0.3131 BFGS: 80 16:01:27 -104.424211 0.3230 BFGS: 81 16:01:27 -104.424234 0.3331 BFGS: 82 16:01:27 -104.424258 0.3434 BFGS: 83 16:01:27 -104.424283 0.3539 BFGS: 84 16:01:27 -104.424307 0.3646 BFGS: 85 16:01:27 -104.424331 0.3755 BFGS: 86 16:01:27 -104.424356 0.3865 BFGS: 87 16:01:27 -104.424380 0.3977 BFGS: 88 16:01:28 -104.424405 0.4091 BFGS: 89 16:01:28 -104.424429 0.4206 BFGS: 90 16:01:28 -104.424454 0.4322 BFGS: 91 16:01:28 -104.424478 0.4438 BFGS: 92 16:01:28 -104.424503 0.4555 BFGS: 93 16:01:28 -104.424528 0.4671 BFGS: 94 16:01:28 -104.424553 0.4784 BFGS: 95 16:01:28 -104.424578 0.4893 BFGS: 96 16:01:28 -104.424605 0.4996 BFGS: 97 16:01:28 -104.424632 0.5088 BFGS: 98 16:01:28 -104.424663 0.5165 BFGS: 99 16:01:28 -104.424697 0.5217 BFGS: 100 16:01:28 -104.424737 0.5230 BFGS: 101 16:01:28 -104.424789 0.5179 BFGS: 102 16:01:28 -104.424862 0.5006 BFGS: 103 16:01:28 -104.424978 0.4526 BFGS: 104 16:01:28 -104.425100 0.3676 BFGS: 105 16:01:28 -104.425189 0.3233 BFGS: 106 16:01:29 -104.425453 0.2569 BFGS: 107 16:01:29 -104.426008 0.1989 BFGS: 108 16:01:29 -104.426369 0.1824 BFGS: 109 16:01:29 -104.426720 0.1715 BFGS: 110 16:01:29 -104.427068 0.1605 BFGS: 111 16:01:29 -104.427455 0.1475 BFGS: 112 16:01:29 -104.427885 0.1322 BFGS: 113 16:01:29 -104.428360 0.1221 BFGS: 114 16:01:29 -104.428877 0.1265 BFGS: 115 16:01:29 -104.429428 0.1308 BFGS: 116 16:01:29 -104.430006 0.1352 BFGS: 117 16:01:29 -104.430598 0.1449 BFGS: 118 16:01:29 -104.431194 0.1568 BFGS: 119 16:01:29 -104.431782 0.1695 BFGS: 120 16:01:29 -104.432358 0.1829 BFGS: 121 16:01:29 -104.432922 0.1969 BFGS: 122 16:01:29 -104.433479 0.2113 BFGS: 123 16:01:29 -104.434039 0.2260 BFGS: 124 16:01:30 -104.434604 0.2411 BFGS: 125 16:01:30 -104.435183 0.2566 BFGS: 126 16:01:30 -104.435730 0.2715 BFGS: 127 16:01:30 -104.436646 0.2981 BFGS: 128 16:01:30 -104.436881 0.3060 BFGS: 129 16:01:30 -104.437362 0.3213 BFGS: 130 16:01:30 -104.437847 0.3671 BFGS: 131 16:01:30 -104.438343 0.4403 BFGS: 132 16:01:30 -104.438809 0.5351 BFGS: 133 16:01:30 -104.439194 0.6540 BFGS: 134 16:01:30 -104.439393 0.7476 BFGS: 135 16:01:30 -104.439497 0.8548 BFGS: 136 16:01:30 -104.439533 0.8873 BFGS: 137 16:01:30 -104.439639 0.9944 BFGS: 138 16:01:30 -104.439746 1.0584 BFGS: 139 16:01:30 -104.440160 1.2435 BFGS: 140 16:01:31 -104.440830 1.3830 BFGS: 141 16:01:31 -104.442634 1.6186 BFGS: 142 16:01:31 -104.445294 1.8168 BFGS: 143 16:01:31 -104.449658 2.0411 BFGS: 144 16:01:31 -104.455582 2.2586 BFGS: 145 16:01:31 -104.464115 2.5033 BFGS: 146 16:01:31 -104.475033 2.7470 BFGS: 147 16:01:31 -104.491135 3.0484 BFGS: 148 16:01:31 -104.509621 3.3146 BFGS: 149 16:01:31 -104.548438 3.8505 BFGS: 150 16:01:31 -104.567289 3.9810 BFGS: 151 16:01:31 -104.618471 4.5647 BFGS: 152 16:01:31 -104.646075 4.6053 BFGS: 153 16:01:31 -104.690175 4.5994 BFGS: 154 16:01:31 -104.734791 4.3012 BFGS: 155 16:01:32 -104.779093 3.6199 BFGS: 156 16:01:32 -104.812852 2.4308 BFGS: 157 16:01:32 -104.826918 0.8142 BFGS: 158 16:01:32 -104.829363 0.5288 BFGS: 159 16:01:32 -104.830938 0.0724 BFGS: 160 16:01:32 -104.831110 0.0274 BFGS: 161 16:01:32 -104.831192 0.0166 BFGS: 162 16:01:32 -104.831211 0.0002 BFGS: 163 16:01:32 -104.831211 0.0000 BFGS: 164 16:01:32 -104.831211 0.0000 BFGS: 165 16:01:32 -104.831211 0.0000 BFGS: 166 16:01:32 -104.831211 0.0000 Minimization converged after 166 steps. Maximum force component: 4.023704029095857e-10 eV/Angstrom Maximum stress component: 3.593009281033774e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 4.16888027e-01] [0.00000000e+00 1.03900403e-16 5.83111973e-01] [6.66666667e-01 3.33333333e-01 7.50221361e-01] [6.66666667e-01 3.33333333e-01 9.16445306e-01] [3.33333333e-01 6.66666667e-01 8.35546938e-02] [3.33333333e-01 6.66666667e-01 2.49778639e-01] [1.14897458e-17 0.00000000e+00 2.49766506e-01] [1.00000000e+00 1.39686009e-28 7.50233494e-01] [6.66666667e-01 3.33333333e-01 5.83099840e-01] [6.66666667e-01 3.33333333e-01 8.35668269e-02] [3.33333333e-01 6.66666667e-01 9.16433173e-01] [3.33333333e-01 6.66666667e-01 4.16900160e-01]] cellpar = Cell([[2.504079529025726, -9.257619571344366e-18, -5.0455375863973805e-16], [-1.252039764512863, 2.1685964852328548, -1.883791347188855e-14], [-6.364445165059481e-15, -3.2097804473095653e-13, 19.10953331162233]]) forces = [[ 1.04460966e-25 5.26836814e-24 -3.13654027e-10] [-1.04460527e-25 -5.26836966e-24 3.13654027e-10] [ 1.04460966e-25 5.26836814e-24 -3.13654027e-10] [-1.04465355e-25 -5.26836662e-24 3.13654027e-10] [ 1.04464038e-25 5.26836890e-24 -3.13654027e-10] [-1.04465657e-25 -5.26836719e-24 3.13654027e-10] [ 1.34009616e-25 6.75851450e-24 -4.02370403e-10] [-1.34011097e-25 -6.75851108e-24 4.02370403e-10] [ 1.34011317e-25 6.75851412e-24 -4.02370403e-10] [-1.34011756e-25 -6.75851146e-24 4.02370403e-10] [ 1.34011536e-25 6.75851412e-24 -4.02370403e-10] [-1.34011536e-25 -6.75851260e-24 4.02370403e-10]] stress = [ 3.59300928e-10 3.59300928e-10 7.48254758e-12 6.10095669e-24 1.21173137e-25 -5.55899182e-25] energy per atom = -8.56118804894808 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0