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 15:08:07 -99.101862 14.386953 BFGS: 1 15:08:07 -100.538232 14.385004 BFGS: 2 15:08:07 -102.003249 15.053998 BFGS: 3 15:08:07 -103.281160 5.559171 BFGS: 4 15:08:07 -103.225509 5.263795 BFGS: 5 15:08:07 -103.334980 1.737395 BFGS: 6 15:08:07 -103.338753 1.427714 BFGS: 7 15:08:07 -103.343244 0.100064 BFGS: 8 15:08:07 -103.343899 0.100109 BFGS: 9 15:08:07 -103.364585 0.311763 BFGS: 10 15:08:07 -103.385170 0.553690 BFGS: 11 15:08:07 -103.405463 0.777399 BFGS: 12 15:08:07 -103.425211 0.984376 BFGS: 13 15:08:07 -103.444095 1.174903 BFGS: 14 15:08:07 -103.461725 1.348346 BFGS: 15 15:08:08 -103.477645 1.502992 BFGS: 16 15:08:08 -103.491325 1.635448 BFGS: 17 15:08:08 -103.502178 1.739076 BFGS: 18 15:08:08 -103.509600 1.799173 BFGS: 19 15:08:08 -103.513196 1.769735 BFGS: 20 15:08:08 -103.514473 1.643211 BFGS: 21 15:08:08 -103.520615 0.529496 BFGS: 22 15:08:08 -103.521942 0.044459 BFGS: 23 15:08:08 -103.522114 0.022781 BFGS: 24 15:08:08 -103.522118 0.005410 BFGS: 25 15:08:08 -103.522118 0.000803 BFGS: 26 15:08:08 -103.522118 0.000220 BFGS: 27 15:08:08 -103.522118 0.000063 BFGS: 28 15:08:08 -103.522118 0.000062 BFGS: 29 15:08:08 -103.522118 0.000145 BFGS: 30 15:08:08 -103.522118 0.000328 BFGS: 31 15:08:08 -103.522118 0.000641 BFGS: 32 15:08:09 -103.522118 0.001137 BFGS: 33 15:08:09 -103.522118 0.001947 BFGS: 34 15:08:09 -103.522118 0.003259 BFGS: 35 15:08:09 -103.522119 0.005409 BFGS: 36 15:08:09 -103.522119 0.008982 BFGS: 37 15:08:09 -103.522120 0.015137 BFGS: 38 15:08:09 -103.522121 0.026456 BFGS: 39 15:08:09 -103.522124 0.034814 BFGS: 40 15:08:09 -103.522127 0.041872 BFGS: 41 15:08:09 -103.522130 0.048402 BFGS: 42 15:08:09 -103.522133 0.054743 BFGS: 43 15:08:09 -103.522137 0.061052 BFGS: 44 15:08:09 -103.522141 0.067395 BFGS: 45 15:08:09 -103.522145 0.073800 BFGS: 46 15:08:09 -103.522150 0.080272 BFGS: 47 15:08:09 -103.522155 0.086809 BFGS: 48 15:08:09 -103.522160 0.093406 BFGS: 49 15:08:09 -103.522167 0.100060 BFGS: 50 15:08:09 -103.522173 0.106770 BFGS: 51 15:08:09 -103.522181 0.113540 BFGS: 52 15:08:09 -103.522189 0.120373 BFGS: 53 15:08:09 -103.522199 0.127276 BFGS: 54 15:08:09 -103.522209 0.134252 BFGS: 55 15:08:10 -103.522220 0.141309 BFGS: 56 15:08:10 -103.522232 0.148448 BFGS: 57 15:08:10 -103.522245 0.155674 BFGS: 58 15:08:10 -103.522259 0.162987 BFGS: 59 15:08:10 -103.522274 0.170390 BFGS: 60 15:08:10 -103.522290 0.177883 BFGS: 61 15:08:10 -103.522307 0.185468 BFGS: 62 15:08:10 -103.522325 0.193145 BFGS: 63 15:08:10 -103.522345 0.200918 BFGS: 64 15:08:10 -103.522365 0.208789 BFGS: 65 15:08:10 -103.522387 0.216763 BFGS: 66 15:08:10 -103.522410 0.224845 BFGS: 67 15:08:10 -103.522434 0.233043 BFGS: 68 15:08:10 -103.522459 0.241363 BFGS: 69 15:08:10 -103.522486 0.249817 BFGS: 70 15:08:10 -103.522514 0.258415 BFGS: 71 15:08:10 -103.522542 0.267170 BFGS: 72 15:08:10 -103.522572 0.276093 BFGS: 73 15:08:10 -103.522603 0.285201 BFGS: 74 15:08:10 -103.522636 0.294507 BFGS: 75 15:08:10 -103.522669 0.304026 BFGS: 76 15:08:10 -103.522703 0.313774 BFGS: 77 15:08:11 -103.522738 0.323765 BFGS: 78 15:08:11 -103.522774 0.334013 BFGS: 79 15:08:11 -103.522811 0.344531 BFGS: 80 15:08:11 -103.522849 0.355330 BFGS: 81 15:08:11 -103.522888 0.366419 BFGS: 82 15:08:11 -103.522927 0.377804 BFGS: 83 15:08:11 -103.522967 0.389488 BFGS: 84 15:08:11 -103.523008 0.401468 BFGS: 85 15:08:11 -103.523049 0.413740 BFGS: 86 15:08:11 -103.523091 0.426292 BFGS: 87 15:08:11 -103.523133 0.439104 BFGS: 88 15:08:11 -103.523176 0.452145 BFGS: 89 15:08:11 -103.523219 0.465373 BFGS: 90 15:08:11 -103.523263 0.478726 BFGS: 91 15:08:11 -103.523307 0.492121 BFGS: 92 15:08:11 -103.523351 0.505448 BFGS: 93 15:08:11 -103.523396 0.518564 BFGS: 94 15:08:11 -103.523441 0.531288 BFGS: 95 15:08:11 -103.523487 0.543392 BFGS: 96 15:08:11 -103.523533 0.554592 BFGS: 97 15:08:11 -103.523581 0.564533 BFGS: 98 15:08:12 -103.523630 0.572781 BFGS: 99 15:08:12 -103.523680 0.578799 BFGS: 100 15:08:12 -103.523734 0.581939 BFGS: 101 15:08:12 -103.523792 0.581425 BFGS: 102 15:08:12 -103.523856 0.576368 BFGS: 103 15:08:12 -103.523931 0.565809 BFGS: 104 15:08:12 -103.524020 0.548827 BFGS: 105 15:08:12 -103.524129 0.524689 BFGS: 106 15:08:12 -103.524266 0.493008 BFGS: 107 15:08:12 -103.524439 0.453782 BFGS: 108 15:08:12 -103.524656 0.407278 BFGS: 109 15:08:12 -103.524926 0.353808 BFGS: 110 15:08:12 -103.525259 0.293547 BFGS: 111 15:08:12 -103.525663 0.226467 BFGS: 112 15:08:12 -103.526149 0.170458 BFGS: 113 15:08:12 -103.526728 0.177162 BFGS: 114 15:08:12 -103.527411 0.183984 BFGS: 115 15:08:12 -103.528209 0.190912 BFGS: 116 15:08:13 -103.529137 0.222046 BFGS: 117 15:08:13 -103.530207 0.337456 BFGS: 118 15:08:13 -103.531436 0.462513 BFGS: 119 15:08:13 -103.532839 0.597634 BFGS: 120 15:08:13 -103.534435 0.743192 BFGS: 121 15:08:13 -103.536243 0.899499 BFGS: 122 15:08:13 -103.538285 1.066847 BFGS: 123 15:08:13 -103.540582 1.245261 BFGS: 124 15:08:13 -103.543171 1.435774 BFGS: 125 15:08:13 -103.546016 1.632508 BFGS: 126 15:08:13 -103.549708 1.883613 BFGS: 127 15:08:13 -103.551588 1.975945 BFGS: 128 15:08:13 -103.557922 2.412340 BFGS: 129 15:08:13 -103.561282 2.599843 BFGS: 130 15:08:13 -103.565814 2.846317 BFGS: 131 15:08:13 -103.570607 3.082255 BFGS: 132 15:08:13 -103.576238 3.337629 BFGS: 133 15:08:14 -103.582469 3.592542 BFGS: 134 15:08:14 -103.589722 3.860253 BFGS: 135 15:08:14 -103.597772 4.122934 BFGS: 136 15:08:14 -103.607357 4.398332 BFGS: 137 15:08:14 -103.617654 4.650241 BFGS: 138 15:08:14 -103.631610 4.941324 BFGS: 139 15:08:14 -103.642798 5.122909 BFGS: 140 15:08:14 -103.668966 5.490448 BFGS: 141 15:08:14 -103.675700 5.539135 BFGS: 142 15:08:14 -103.695335 5.657114 BFGS: 143 15:08:14 -103.714725 5.701686 BFGS: 144 15:08:14 -103.740513 5.715101 BFGS: 145 15:08:14 -103.777107 5.704228 BFGS: 146 15:08:14 -103.833547 5.564681 BFGS: 147 15:08:15 -103.908283 4.807602 BFGS: 148 15:08:15 -103.964965 3.060481 BFGS: 149 15:08:15 -103.986803 0.603143 BFGS: 150 15:08:15 -103.989743 0.263776 BFGS: 151 15:08:15 -103.990932 0.300380 BFGS: 152 15:08:15 -103.991546 0.065929 BFGS: 153 15:08:15 -103.991571 0.004591 BFGS: 154 15:08:15 -103.991571 0.000160 BFGS: 155 15:08:15 -103.991571 0.000046 BFGS: 156 15:08:15 -103.991571 0.000039 BFGS: 157 15:08:15 -103.991571 0.000017 BFGS: 158 15:08:15 -103.991571 0.000003 BFGS: 159 15:08:15 -103.991571 0.000000 BFGS: 160 15:08:16 -103.991571 0.000000 Minimization converged after 160 steps. Maximum force component: 4.709384030338692e-09 eV/Angstrom Maximum stress component: 2.3085051329302241e-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 4.16895578e-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 1.74837460e-29 2.49757351e-01] [1.00000000e+00 0.00000000e+00 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([[2.5007861234630724, -1.2800469301637883e-18, 2.523959145304166e-16], [-1.2503930617315362, 2.165744312350629, 2.0204199690230547e-14], [4.6616218636099504e-15, 3.4950378507221777e-13, 19.013087203522858]]) forces = [[ 1.15464902e-24 8.65691900e-23 4.70938403e-09] [-1.15465560e-24 -8.65691801e-23 -4.70938403e-09] [ 1.15465209e-24 8.65691862e-23 4.70938403e-09] [-1.15465516e-24 -8.65691839e-23 -4.70938403e-09] [ 1.15465196e-24 8.65691907e-23 4.70938403e-09] [-1.15465209e-24 -8.65691877e-23 -4.70938403e-09] [ 1.11864833e-24 8.38706402e-23 4.56258225e-09] [-1.11865271e-24 -8.38706417e-23 -4.56258225e-09] [ 1.11865227e-24 8.38706417e-23 4.56258225e-09] [-1.11865689e-24 -8.38706402e-23 -4.56258225e-09] [ 1.11864920e-24 8.38706379e-23 4.56258225e-09] [-1.11865402e-24 -8.38706417e-23 -4.56258225e-09]] stress = [ 2.30850513e-10 2.30850513e-10 1.54283048e-11 -4.40089789e-24 -3.64873449e-26 8.78803102e-26] energy per atom = -8.557728199882778 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0