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_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_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 16:01:24 -93.225725 12.5823 BFGS: 1 16:01:24 -94.341975 6.4612 BFGS: 2 16:01:24 -94.384978 1.4366 BFGS: 3 16:01:24 -94.414433 1.7195 BFGS: 4 16:01:24 -94.201281 9.2772 BFGS: 5 16:01:24 -94.442121 1.5980 BFGS: 6 16:01:24 -94.459919 1.0691 BFGS: 7 16:01:24 -94.457807 1.7997 BFGS: 8 16:01:24 -94.468648 0.2117 BFGS: 9 16:01:24 -94.469630 0.1024 BFGS: 10 16:01:25 -94.471901 0.4218 BFGS: 11 16:01:25 -94.475877 0.8571 BFGS: 12 16:01:25 -94.489166 1.7748 BFGS: 13 16:01:25 -94.503573 2.3548 BFGS: 14 16:01:25 -94.519445 2.7562 BFGS: 15 16:01:25 -94.536315 3.0478 BFGS: 16 16:01:25 -94.553808 3.2547 BFGS: 17 16:01:25 -94.571606 3.3832 BFGS: 18 16:01:25 -94.589401 3.4299 BFGS: 19 16:01:25 -94.606881 3.3821 BFGS: 20 16:01:25 -94.623730 3.2148 BFGS: 21 16:01:25 -94.639622 2.8821 BFGS: 22 16:01:25 -94.654202 2.2876 BFGS: 23 16:01:25 -94.666710 1.1331 BFGS: 24 16:01:25 -94.671169 0.4835 BFGS: 25 16:01:25 -94.672782 0.0477 BFGS: 26 16:01:25 -94.672807 0.0013 BFGS: 27 16:01:25 -94.672807 0.0004 BFGS: 28 16:01:25 -94.672807 0.0001 BFGS: 29 16:01:25 -94.672807 0.0001 BFGS: 30 16:01:26 -94.672807 0.0001 BFGS: 31 16:01:26 -94.672807 0.0001 BFGS: 32 16:01:26 -94.672807 0.0003 BFGS: 33 16:01:26 -94.672807 0.0005 BFGS: 34 16:01:26 -94.672807 0.0009 BFGS: 35 16:01:26 -94.672807 0.0014 BFGS: 36 16:01:26 -94.672807 0.0023 BFGS: 37 16:01:26 -94.672807 0.0038 BFGS: 38 16:01:26 -94.672807 0.0064 BFGS: 39 16:01:26 -94.672808 0.0110 BFGS: 40 16:01:26 -94.672810 0.0178 BFGS: 41 16:01:26 -94.672812 0.0234 BFGS: 42 16:01:26 -94.672814 0.0294 BFGS: 43 16:01:26 -94.671640 0.2995 BFGS: 44 16:01:26 -94.672824 0.0008 BFGS: 45 16:01:26 -94.672824 0.0004 BFGS: 46 16:01:26 -94.672824 0.0013 BFGS: 47 16:01:26 -94.672824 0.0026 BFGS: 48 16:01:26 -94.672824 0.0055 BFGS: 49 16:01:27 -94.672826 0.0099 BFGS: 50 16:01:27 -94.672829 0.0176 BFGS: 51 16:01:27 -94.672832 0.0232 BFGS: 52 16:01:27 -94.672837 0.0278 BFGS: 53 16:01:27 -94.672841 0.0320 BFGS: 54 16:01:27 -94.672846 0.0361 BFGS: 55 16:01:27 -94.672851 0.0401 BFGS: 56 16:01:27 -94.672857 0.0441 BFGS: 57 16:01:27 -94.672863 0.0482 BFGS: 58 16:01:27 -94.672869 0.0522 BFGS: 59 16:01:27 -94.672876 0.0563 BFGS: 60 16:01:27 -94.672883 0.0604 BFGS: 61 16:01:27 -94.672891 0.0645 BFGS: 62 16:01:27 -94.672900 0.0686 BFGS: 63 16:01:27 -94.672909 0.0728 BFGS: 64 16:01:27 -94.672920 0.0769 BFGS: 65 16:01:27 -94.672931 0.0811 BFGS: 66 16:01:27 -94.672943 0.0853 BFGS: 67 16:01:27 -94.672957 0.0895 BFGS: 68 16:01:28 -94.672971 0.0938 BFGS: 69 16:01:28 -94.672987 0.0981 BFGS: 70 16:01:28 -94.673004 0.1024 BFGS: 71 16:01:28 -94.673022 0.1067 BFGS: 72 16:01:28 -94.673041 0.1111 BFGS: 73 16:01:28 -94.673062 0.1155 BFGS: 74 16:01:28 -94.673083 0.1200 BFGS: 75 16:01:28 -94.673106 0.1244 BFGS: 76 16:01:28 -94.673131 0.1289 BFGS: 77 16:01:28 -94.673156 0.1335 BFGS: 78 16:01:28 -94.673183 0.1381 BFGS: 79 16:01:28 -94.673211 0.1427 BFGS: 80 16:01:28 -94.673240 0.1474 BFGS: 81 16:01:28 -94.673270 0.1521 BFGS: 82 16:01:28 -94.673302 0.1569 BFGS: 83 16:01:28 -94.673335 0.1617 BFGS: 84 16:01:28 -94.673369 0.1666 BFGS: 85 16:01:28 -94.673404 0.1716 BFGS: 86 16:01:29 -94.673440 0.1766 BFGS: 87 16:01:29 -94.673477 0.1818 BFGS: 88 16:01:29 -94.673516 0.1870 BFGS: 89 16:01:29 -94.673555 0.1922 BFGS: 90 16:01:29 -94.673595 0.1976 BFGS: 91 16:01:29 -94.673636 0.2031 BFGS: 92 16:01:29 -94.673678 0.2087 BFGS: 93 16:01:29 -94.673721 0.2143 BFGS: 94 16:01:29 -94.673764 0.2201 BFGS: 95 16:01:29 -94.673808 0.2259 BFGS: 96 16:01:29 -94.673853 0.2319 BFGS: 97 16:01:29 -94.673898 0.2378 BFGS: 98 16:01:29 -94.673944 0.2439 BFGS: 99 16:01:29 -94.673990 0.2500 BFGS: 100 16:01:29 -94.674037 0.2560 BFGS: 101 16:01:29 -94.674084 0.2620 BFGS: 102 16:01:29 -94.674133 0.2680 BFGS: 103 16:01:30 -94.674181 0.2737 BFGS: 104 16:01:30 -94.674231 0.2792 BFGS: 105 16:01:30 -94.674282 0.2844 BFGS: 106 16:01:30 -94.674334 0.2890 BFGS: 107 16:01:30 -94.674388 0.2930 BFGS: 108 16:01:30 -94.674444 0.2960 BFGS: 109 16:01:30 -94.674504 0.2979 BFGS: 110 16:01:30 -94.674570 0.2983 BFGS: 111 16:01:30 -94.674643 0.2967 BFGS: 112 16:01:30 -94.674726 0.2927 BFGS: 113 16:01:30 -94.674825 0.2856 BFGS: 114 16:01:30 -94.674946 0.2746 BFGS: 115 16:01:30 -94.675096 0.2590 BFGS: 116 16:01:30 -94.675286 0.2379 BFGS: 117 16:01:30 -94.675530 0.2108 BFGS: 118 16:01:30 -94.675838 0.1774 BFGS: 119 16:01:31 -94.676220 0.1596 BFGS: 120 16:01:31 -94.676681 0.1662 BFGS: 121 16:01:31 -94.677222 0.1728 BFGS: 122 16:01:31 -94.677849 0.1796 BFGS: 123 16:01:31 -94.678572 0.1864 BFGS: 124 16:01:31 -94.679404 0.1932 BFGS: 125 16:01:31 -94.680360 0.2001 BFGS: 126 16:01:31 -94.681455 0.2070 BFGS: 127 16:01:31 -94.682705 0.2268 BFGS: 128 16:01:31 -94.684124 0.2785 BFGS: 129 16:01:31 -94.685730 0.3324 BFGS: 130 16:01:31 -94.687540 0.3887 BFGS: 131 16:01:31 -94.689573 0.4475 BFGS: 132 16:01:31 -94.691851 0.5092 BFGS: 133 16:01:32 -94.694385 0.5735 BFGS: 134 16:01:32 -94.697253 0.6421 BFGS: 135 16:01:32 -94.700186 0.7064 BFGS: 136 16:01:32 -94.705792 0.8392 BFGS: 137 16:01:32 -94.707880 0.8734 BFGS: 138 16:01:32 -94.711991 0.9552 BFGS: 139 16:01:32 -94.716054 1.0286 BFGS: 140 16:01:32 -94.720760 1.1082 BFGS: 141 16:01:32 -94.725927 1.1885 BFGS: 142 16:01:32 -94.731765 1.2714 BFGS: 143 16:01:32 -94.738238 1.3538 BFGS: 144 16:01:32 -94.745578 1.4357 BFGS: 145 16:01:33 -94.753731 1.5124 BFGS: 146 16:01:33 -94.763210 1.5827 BFGS: 147 16:01:33 -94.773512 1.6351 BFGS: 148 16:01:33 -94.787267 1.6632 BFGS: 149 16:01:33 -94.798307 1.6495 BFGS: 150 16:01:33 -94.823498 1.4602 BFGS: 151 16:01:33 -94.832822 1.3576 BFGS: 152 16:01:33 -94.853666 1.0399 BFGS: 153 16:01:33 -94.875735 0.6633 BFGS: 154 16:01:33 -94.899483 0.4546 BFGS: 155 16:01:33 -94.924101 0.4082 BFGS: 156 16:01:33 -94.949319 0.3579 BFGS: 157 16:01:33 -94.975119 0.3026 BFGS: 158 16:01:34 -94.995963 0.2618 BFGS: 159 16:01:34 -95.015000 0.1957 BFGS: 160 16:01:34 -95.032042 0.0761 BFGS: 161 16:01:34 -95.038230 0.0350 BFGS: 162 16:01:34 -95.040658 0.0542 BFGS: 163 16:01:34 -95.040685 0.0602 BFGS: 164 16:01:34 -95.040692 0.0614 BFGS: 165 16:01:34 -95.040710 0.0623 BFGS: 166 16:01:34 -95.040760 0.0612 BFGS: 167 16:01:34 -95.040858 0.0539 BFGS: 168 16:01:34 -95.041009 0.0342 BFGS: 169 16:01:34 -95.041124 0.0097 BFGS: 170 16:01:35 -95.041160 0.0025 BFGS: 171 16:01:35 -95.041164 0.0006 BFGS: 172 16:01:35 -95.041164 0.0001 BFGS: 173 16:01:35 -95.041164 0.0000 BFGS: 174 16:01:35 -95.041164 0.0000 BFGS: 175 16:01:35 -95.041164 0.0000 Minimization converged after 175 steps. Maximum force component: 1.00536430899891e-09 eV/Angstrom Maximum stress component: 2.31474131428608e-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 4.16928369e-01] [0.00000000e+00 1.03900403e-16 5.83071631e-01] [6.66666667e-01 3.33333333e-01 7.50261702e-01] [6.66666667e-01 3.33333333e-01 9.16404964e-01] [3.33333333e-01 6.66666667e-01 8.35950358e-02] [3.33333333e-01 6.66666667e-01 2.49738298e-01] [1.14897458e-17 7.55770441e-29 2.49721559e-01] [1.00000000e+00 1.62781326e-28 7.50278441e-01] [6.66666667e-01 3.33333333e-01 5.83054892e-01] [6.66666667e-01 3.33333333e-01 8.36117747e-02] [3.33333333e-01 6.66666667e-01 9.16388225e-01] [3.33333333e-01 6.66666667e-01 4.16945108e-01]] cellpar = Cell([[2.5069359296085447, 1.752484256305584e-18, 2.186940087830174e-16], [-1.2534679648042724, 2.1710702007009592, 1.7989389048913475e-14], [4.253381603107393e-15, 3.2351022352438747e-13, 18.682334710471768]]) forces = [[-2.28894752e-25 -1.74092598e-23 -1.00536431e-09] [ 2.28892994e-25 1.74092613e-23 1.00536431e-09] [-2.28891236e-25 -1.74092613e-23 -1.00536431e-09] [ 2.28894313e-25 1.74092605e-23 1.00536431e-09] [-2.28894093e-25 -1.74092590e-23 -1.00536431e-09] [ 2.28892829e-25 1.74092598e-23 1.00536431e-09] [-1.04839408e-25 -7.97437382e-24 -4.60510529e-10] [ 1.04838968e-25 7.97437306e-24 4.60510529e-10] [-1.04843363e-25 -7.97437154e-24 -4.60510529e-10] [ 1.04839408e-25 7.97437078e-24 4.60510529e-10] [-1.04844681e-25 -7.97437230e-24 -4.60510529e-10] [ 1.04841166e-25 7.97437230e-24 4.60510529e-10]] stress = [-2.31474131e-10 -2.31474131e-10 7.04552158e-11 3.38064605e-24 1.16369502e-25 -6.82139455e-26] energy per atom = -7.822420772277186 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0