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_XiaoShiHao_2017_PHOC__SM_424780295507_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 -99.101862 14.3870 BFGS: 1 16:01:24 -100.538232 14.3850 BFGS: 2 16:01:24 -102.003249 15.0540 BFGS: 3 16:01:24 -103.281160 5.5592 BFGS: 4 16:01:24 -103.225509 5.2638 BFGS: 5 16:01:24 -103.334980 1.7374 BFGS: 6 16:01:24 -103.338753 1.4277 BFGS: 7 16:01:24 -103.343244 0.1001 BFGS: 8 16:01:24 -103.343899 0.1001 BFGS: 9 16:01:24 -103.364585 0.3118 BFGS: 10 16:01:24 -103.385170 0.5537 BFGS: 11 16:01:24 -103.405463 0.7774 BFGS: 12 16:01:24 -103.425211 0.9844 BFGS: 13 16:01:24 -103.444095 1.1749 BFGS: 14 16:01:24 -103.461725 1.3483 BFGS: 15 16:01:24 -103.477645 1.5030 BFGS: 16 16:01:24 -103.491325 1.6354 BFGS: 17 16:01:24 -103.502178 1.7391 BFGS: 18 16:01:24 -103.509600 1.7992 BFGS: 19 16:01:24 -103.513196 1.7697 BFGS: 20 16:01:24 -103.514473 1.6432 BFGS: 21 16:01:24 -103.520615 0.5295 BFGS: 22 16:01:25 -103.521942 0.0445 BFGS: 23 16:01:25 -103.522114 0.0228 BFGS: 24 16:01:25 -103.522118 0.0054 BFGS: 25 16:01:25 -103.522118 0.0008 BFGS: 26 16:01:25 -103.522118 0.0002 BFGS: 27 16:01:25 -103.522118 0.0001 BFGS: 28 16:01:25 -103.522118 0.0001 BFGS: 29 16:01:25 -103.522118 0.0001 BFGS: 30 16:01:25 -103.522118 0.0003 BFGS: 31 16:01:25 -103.522118 0.0006 BFGS: 32 16:01:25 -103.522118 0.0011 BFGS: 33 16:01:25 -103.522118 0.0019 BFGS: 34 16:01:25 -103.522118 0.0033 BFGS: 35 16:01:25 -103.522119 0.0054 BFGS: 36 16:01:25 -103.522119 0.0090 BFGS: 37 16:01:26 -103.522120 0.0151 BFGS: 38 16:01:26 -103.522121 0.0265 BFGS: 39 16:01:26 -103.522124 0.0348 BFGS: 40 16:01:26 -103.522127 0.0419 BFGS: 41 16:01:26 -103.522130 0.0484 BFGS: 42 16:01:26 -103.522133 0.0547 BFGS: 43 16:01:26 -103.522137 0.0611 BFGS: 44 16:01:26 -103.522141 0.0674 BFGS: 45 16:01:26 -103.522145 0.0738 BFGS: 46 16:01:26 -103.522150 0.0803 BFGS: 47 16:01:26 -103.522155 0.0868 BFGS: 48 16:01:26 -103.522160 0.0934 BFGS: 49 16:01:26 -103.522167 0.1001 BFGS: 50 16:01:26 -103.522173 0.1068 BFGS: 51 16:01:26 -103.522181 0.1135 BFGS: 52 16:01:26 -103.522189 0.1204 BFGS: 53 16:01:26 -103.522199 0.1273 BFGS: 54 16:01:26 -103.522209 0.1343 BFGS: 55 16:01:26 -103.522220 0.1413 BFGS: 56 16:01:27 -103.522232 0.1484 BFGS: 57 16:01:27 -103.522245 0.1557 BFGS: 58 16:01:27 -103.522259 0.1630 BFGS: 59 16:01:27 -103.522274 0.1704 BFGS: 60 16:01:27 -103.522290 0.1779 BFGS: 61 16:01:27 -103.522307 0.1855 BFGS: 62 16:01:27 -103.522325 0.1931 BFGS: 63 16:01:27 -103.522345 0.2009 BFGS: 64 16:01:27 -103.522365 0.2088 BFGS: 65 16:01:27 -103.522387 0.2168 BFGS: 66 16:01:27 -103.522410 0.2248 BFGS: 67 16:01:27 -103.522434 0.2330 BFGS: 68 16:01:27 -103.522459 0.2414 BFGS: 69 16:01:27 -103.522486 0.2498 BFGS: 70 16:01:27 -103.522514 0.2584 BFGS: 71 16:01:27 -103.522542 0.2672 BFGS: 72 16:01:27 -103.522572 0.2761 BFGS: 73 16:01:28 -103.522603 0.2852 BFGS: 74 16:01:28 -103.522636 0.2945 BFGS: 75 16:01:28 -103.522669 0.3040 BFGS: 76 16:01:28 -103.522703 0.3138 BFGS: 77 16:01:28 -103.522738 0.3238 BFGS: 78 16:01:28 -103.522774 0.3340 BFGS: 79 16:01:28 -103.522811 0.3445 BFGS: 80 16:01:28 -103.522849 0.3553 BFGS: 81 16:01:28 -103.522888 0.3664 BFGS: 82 16:01:28 -103.522927 0.3778 BFGS: 83 16:01:28 -103.522967 0.3895 BFGS: 84 16:01:28 -103.523008 0.4015 BFGS: 85 16:01:28 -103.523049 0.4137 BFGS: 86 16:01:28 -103.523091 0.4263 BFGS: 87 16:01:28 -103.523133 0.4391 BFGS: 88 16:01:28 -103.523176 0.4521 BFGS: 89 16:01:28 -103.523219 0.4654 BFGS: 90 16:01:28 -103.523263 0.4787 BFGS: 91 16:01:28 -103.523307 0.4921 BFGS: 92 16:01:29 -103.523351 0.5054 BFGS: 93 16:01:29 -103.523396 0.5186 BFGS: 94 16:01:29 -103.523441 0.5313 BFGS: 95 16:01:29 -103.523487 0.5434 BFGS: 96 16:01:29 -103.523533 0.5546 BFGS: 97 16:01:29 -103.523581 0.5645 BFGS: 98 16:01:29 -103.523630 0.5728 BFGS: 99 16:01:29 -103.523680 0.5788 BFGS: 100 16:01:29 -103.523734 0.5819 BFGS: 101 16:01:29 -103.523792 0.5814 BFGS: 102 16:01:29 -103.523856 0.5764 BFGS: 103 16:01:29 -103.523931 0.5658 BFGS: 104 16:01:29 -103.524020 0.5488 BFGS: 105 16:01:29 -103.524129 0.5247 BFGS: 106 16:01:29 -103.524266 0.4930 BFGS: 107 16:01:29 -103.524439 0.4538 BFGS: 108 16:01:30 -103.524656 0.4073 BFGS: 109 16:01:30 -103.524926 0.3538 BFGS: 110 16:01:30 -103.525259 0.2935 BFGS: 111 16:01:30 -103.525663 0.2265 BFGS: 112 16:01:30 -103.526149 0.1705 BFGS: 113 16:01:30 -103.526728 0.1772 BFGS: 114 16:01:30 -103.527411 0.1840 BFGS: 115 16:01:30 -103.528209 0.1909 BFGS: 116 16:01:30 -103.529137 0.2220 BFGS: 117 16:01:30 -103.530207 0.3375 BFGS: 118 16:01:30 -103.531436 0.4625 BFGS: 119 16:01:30 -103.532839 0.5976 BFGS: 120 16:01:30 -103.534435 0.7432 BFGS: 121 16:01:30 -103.536243 0.8995 BFGS: 122 16:01:30 -103.538285 1.0668 BFGS: 123 16:01:30 -103.540582 1.2453 BFGS: 124 16:01:31 -103.543171 1.4358 BFGS: 125 16:01:31 -103.546016 1.6325 BFGS: 126 16:01:31 -103.549708 1.8836 BFGS: 127 16:01:31 -103.551588 1.9759 BFGS: 128 16:01:31 -103.557923 2.4124 BFGS: 129 16:01:31 -103.561283 2.5999 BFGS: 130 16:01:31 -103.565814 2.8463 BFGS: 131 16:01:31 -103.570607 3.0823 BFGS: 132 16:01:31 -103.576238 3.3376 BFGS: 133 16:01:31 -103.582469 3.5926 BFGS: 134 16:01:31 -103.589721 3.8603 BFGS: 135 16:01:31 -103.597772 4.1229 BFGS: 136 16:01:31 -103.607357 4.3983 BFGS: 137 16:01:32 -103.617654 4.6502 BFGS: 138 16:01:32 -103.631609 4.9413 BFGS: 139 16:01:32 -103.642799 5.1229 BFGS: 140 16:01:32 -103.668965 5.4904 BFGS: 141 16:01:32 -103.675700 5.5391 BFGS: 142 16:01:32 -103.695336 5.6571 BFGS: 143 16:01:32 -103.714726 5.7017 BFGS: 144 16:01:32 -103.740514 5.7151 BFGS: 145 16:01:32 -103.777107 5.7042 BFGS: 146 16:01:32 -103.833548 5.5647 BFGS: 147 16:01:32 -103.908281 4.8076 BFGS: 148 16:01:33 -103.964961 3.0608 BFGS: 149 16:01:33 -103.986799 0.6041 BFGS: 150 16:01:33 -103.989742 0.2639 BFGS: 151 16:01:33 -103.990931 0.3004 BFGS: 152 16:01:33 -103.991546 0.0658 BFGS: 153 16:01:33 -103.991571 0.0046 BFGS: 154 16:01:33 -103.991571 0.0002 BFGS: 155 16:01:33 -103.991571 0.0000 BFGS: 156 16:01:33 -103.991571 0.0000 BFGS: 157 16:01:33 -103.991571 0.0000 BFGS: 158 16:01:33 -103.991571 0.0000 BFGS: 159 16:01:33 -103.991571 0.0000 BFGS: 160 16:01:33 -103.991571 0.0000 Minimization converged after 160 steps. Maximum force component: 4.726222672717929e-09 eV/Angstrom Maximum stress component: 2.3455831256873105e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.98563792e-30 1.16558307e-29 4.16895578e-01] [0.00000000e+00 1.03900403e-16 5.83104422e-01] [6.66666667e-01 3.33333333e-01 7.50228912e-01] [6.66666667e-01 3.33333333e-01 9.16437755e-01] [3.33333333e-01 6.66666667e-01 8.35622451e-02] [3.33333333e-01 6.66666667e-01 2.49771088e-01] [1.14897458e-17 4.07954073e-29 2.49757351e-01] [1.00000000e+00 6.99349840e-29 7.50242649e-01] [6.66666667e-01 3.33333333e-01 5.83090685e-01] [6.66666667e-01 3.33333333e-01 8.35759819e-02] [3.33333333e-01 6.66666667e-01 9.16424018e-01] [3.33333333e-01 6.66666667e-01 4.16909315e-01]] cellpar = Cell([[2.500786123463089, 5.636923686295267e-18, 4.578285953055789e-16], [-1.2503930617315444, 2.1657443123506384, 1.5955335180904104e-14], [5.634233329908221e-15, 2.686502198417774e-13, 19.01308720353363]]) forces = [[ 1.40054274e-24 6.67803605e-23 4.72622267e-09] [-1.40054011e-24 -6.67803605e-23 -4.72622267e-09] [ 1.40054800e-24 6.67803544e-23 4.72622267e-09] [-1.40054362e-24 -6.67803590e-23 -4.72622267e-09] [ 1.40054274e-24 6.67803620e-23 4.72622267e-09] [-1.40054340e-24 -6.67803556e-23 -4.72622267e-09] [ 1.35672053e-24 6.46905093e-23 4.57831883e-09] [-1.35671899e-24 -6.46905096e-23 -4.57831883e-09] [ 1.35672425e-24 6.46905066e-23 4.57831883e-09] [-1.35672075e-24 -6.46905096e-23 -4.57831883e-09] [ 1.35672425e-24 6.46905066e-23 4.57831883e-09] [-1.35671987e-24 -6.46905081e-23 -4.57831883e-09]] stress = [ 2.34558313e-10 2.34558313e-10 1.55975718e-11 -3.47791850e-24 9.23278087e-27 -1.77579365e-26] energy per atom = -8.557728199882769 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0