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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_001 ==== 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 16:08:57 -99.101741 14.386979 BFGS: 1 16:08:57 -100.538114 14.385029 BFGS: 2 16:08:57 -102.003134 15.054027 BFGS: 3 16:08:57 -103.281046 5.559118 BFGS: 4 16:08:57 -103.225394 5.263869 BFGS: 5 16:08:57 -103.334865 1.737327 BFGS: 6 16:08:57 -103.338638 1.427550 BFGS: 7 16:08:57 -103.343128 0.100064 BFGS: 8 16:08:58 -103.343783 0.100109 BFGS: 9 16:08:58 -103.364472 0.304516 BFGS: 10 16:08:58 -103.385063 0.539482 BFGS: 11 16:08:58 -103.405366 0.756777 BFGS: 12 16:08:58 -103.425127 0.957895 BFGS: 13 16:08:58 -103.444027 1.143050 BFGS: 14 16:08:59 -103.461679 1.311508 BFGS: 15 16:08:59 -103.477625 1.461441 BFGS: 16 16:08:59 -103.491340 1.589327 BFGS: 17 16:08:59 -103.502235 1.688373 BFGS: 18 16:09:00 -103.509708 1.743680 BFGS: 19 16:09:00 -103.513358 1.709131 BFGS: 20 16:09:00 -103.514646 1.580062 BFGS: 21 16:09:01 -103.520409 0.542625 BFGS: 22 16:09:01 -103.521806 0.048416 BFGS: 23 16:09:01 -103.521996 0.027128 BFGS: 24 16:09:01 -103.522002 0.007534 BFGS: 25 16:09:02 -103.522003 0.001263 BFGS: 26 16:09:02 -103.522003 0.000294 BFGS: 27 16:09:02 -103.522003 0.000069 BFGS: 28 16:09:03 -103.522003 0.000062 BFGS: 29 16:09:03 -103.522003 0.000115 BFGS: 30 16:09:03 -103.522003 0.000294 BFGS: 31 16:09:03 -103.522003 0.000580 BFGS: 32 16:09:03 -103.522003 0.001045 BFGS: 33 16:09:04 -103.522003 0.001797 BFGS: 34 16:09:04 -103.522003 0.003019 BFGS: 35 16:09:04 -103.522003 0.005012 BFGS: 36 16:09:04 -103.522003 0.008304 BFGS: 37 16:09:05 -103.522004 0.013898 BFGS: 38 16:09:05 -103.522005 0.023980 BFGS: 39 16:09:05 -103.522007 0.034015 BFGS: 40 16:09:05 -103.522010 0.042247 BFGS: 41 16:09:06 -103.522013 0.049749 BFGS: 42 16:09:06 -103.522016 0.056972 BFGS: 43 16:09:06 -103.522019 0.064126 BFGS: 44 16:09:06 -103.522023 0.071308 BFGS: 45 16:09:07 -103.522027 0.078560 BFGS: 46 16:09:07 -103.522031 0.085893 BFGS: 47 16:09:07 -103.522036 0.093308 BFGS: 48 16:09:07 -103.522041 0.100800 BFGS: 49 16:09:08 -103.522047 0.108365 BFGS: 50 16:09:08 -103.522053 0.116000 BFGS: 51 16:09:08 -103.522060 0.123709 BFGS: 52 16:09:08 -103.522068 0.131494 BFGS: 53 16:09:08 -103.522076 0.139362 BFGS: 54 16:09:09 -103.522086 0.147318 BFGS: 55 16:09:09 -103.522096 0.155368 BFGS: 56 16:09:09 -103.522107 0.163517 BFGS: 57 16:09:09 -103.522119 0.171767 BFGS: 58 16:09:10 -103.522132 0.180120 BFGS: 59 16:09:10 -103.522146 0.188579 BFGS: 60 16:09:10 -103.522161 0.197143 BFGS: 61 16:09:11 -103.522177 0.205813 BFGS: 62 16:09:11 -103.522194 0.214591 BFGS: 63 16:09:11 -103.522213 0.223478 BFGS: 64 16:09:11 -103.522232 0.232477 BFGS: 65 16:09:12 -103.522252 0.241592 BFGS: 66 16:09:12 -103.522274 0.250827 BFGS: 67 16:09:12 -103.522297 0.260191 BFGS: 68 16:09:12 -103.522321 0.269690 BFGS: 69 16:09:12 -103.522346 0.279335 BFGS: 70 16:09:13 -103.522372 0.289138 BFGS: 71 16:09:13 -103.522399 0.299111 BFGS: 72 16:09:13 -103.522428 0.309268 BFGS: 73 16:09:13 -103.522457 0.319625 BFGS: 74 16:09:13 -103.522488 0.330197 BFGS: 75 16:09:13 -103.522519 0.341001 BFGS: 76 16:09:13 -103.522552 0.352054 BFGS: 77 16:09:13 -103.522585 0.363373 BFGS: 78 16:09:13 -103.522620 0.374972 BFGS: 79 16:09:13 -103.522655 0.386867 BFGS: 80 16:09:13 -103.522691 0.399071 BFGS: 81 16:09:14 -103.522728 0.411595 BFGS: 82 16:09:14 -103.522766 0.424447 BFGS: 83 16:09:14 -103.522804 0.437631 BFGS: 84 16:09:14 -103.522842 0.451147 BFGS: 85 16:09:14 -103.522881 0.464993 BFGS: 86 16:09:14 -103.522921 0.479158 BFGS: 87 16:09:14 -103.522961 0.493627 BFGS: 88 16:09:14 -103.523001 0.508372 BFGS: 89 16:09:14 -103.523042 0.523355 BFGS: 90 16:09:14 -103.523083 0.538518 BFGS: 91 16:09:14 -103.523125 0.553782 BFGS: 92 16:09:15 -103.523167 0.569036 BFGS: 93 16:09:15 -103.523209 0.584137 BFGS: 94 16:09:15 -103.523252 0.598897 BFGS: 95 16:09:15 -103.523295 0.613073 BFGS: 96 16:09:15 -103.523339 0.626358 BFGS: 97 16:09:15 -103.523383 0.638362 BFGS: 98 16:09:15 -103.523429 0.648590 BFGS: 99 16:09:15 -103.523477 0.656418 BFGS: 100 16:09:15 -103.523528 0.661056 BFGS: 101 16:09:15 -103.523583 0.661518 BFGS: 102 16:09:15 -103.523645 0.656601 BFGS: 103 16:09:15 -103.523716 0.644906 BFGS: 104 16:09:15 -103.523802 0.624972 BFGS: 105 16:09:15 -103.523910 0.595568 BFGS: 106 16:09:15 -103.524046 0.556140 BFGS: 107 16:09:15 -103.524221 0.507142 BFGS: 108 16:09:16 -103.524443 0.449851 BFGS: 109 16:09:16 -103.524722 0.385652 BFGS: 110 16:09:16 -103.525066 0.315431 BFGS: 111 16:09:16 -103.525485 0.239490 BFGS: 112 16:09:16 -103.525990 0.167328 BFGS: 113 16:09:16 -103.526591 0.173869 BFGS: 114 16:09:16 -103.527299 0.180508 BFGS: 115 16:09:16 -103.528126 0.187237 BFGS: 116 16:09:16 -103.529084 0.236905 BFGS: 117 16:09:16 -103.530186 0.355302 BFGS: 118 16:09:16 -103.531447 0.482716 BFGS: 119 16:09:16 -103.532883 0.619674 BFGS: 120 16:09:16 -103.534510 0.766508 BFGS: 121 16:09:16 -103.536350 0.924072 BFGS: 122 16:09:16 -103.538401 1.090271 BFGS: 123 16:09:16 -103.540828 1.279977 BFGS: 124 16:09:16 -103.542814 1.413708 BFGS: 125 16:09:17 -103.555134 2.806666 BFGS: 126 16:09:17 -103.557022 2.908633 BFGS: 127 16:09:17 -103.559190 3.032796 BFGS: 128 16:09:17 -103.561581 3.162498 BFGS: 129 16:09:17 -103.564223 3.297008 BFGS: 130 16:09:17 -103.567154 3.436343 BFGS: 131 16:09:17 -103.570420 3.580469 BFGS: 132 16:09:17 -103.574079 3.729260 BFGS: 133 16:09:17 -103.578200 3.882470 BFGS: 134 16:09:17 -103.582872 4.039705 BFGS: 135 16:09:17 -103.588205 4.200398 BFGS: 136 16:09:17 -103.594339 4.363757 BFGS: 137 16:09:17 -103.601456 4.528727 BFGS: 138 16:09:17 -103.609795 4.693926 BFGS: 139 16:09:17 -103.619685 4.857579 BFGS: 140 16:09:18 -103.631589 5.017443 BFGS: 141 16:09:18 -103.646208 5.170727 BFGS: 142 16:09:18 -103.664701 5.314031 BFGS: 143 16:09:18 -103.689277 5.443357 BFGS: 144 16:09:18 -103.720432 5.537998 BFGS: 145 16:09:18 -103.755118 5.572064 BFGS: 146 16:09:18 -103.796688 5.523221 BFGS: 147 16:09:18 -103.849699 5.285609 BFGS: 148 16:09:18 -103.915474 4.469056 BFGS: 149 16:09:18 -103.956915 3.323192 BFGS: 150 16:09:18 -103.984883 1.444441 BFGS: 151 16:09:18 -103.989904 0.712941 BFGS: 152 16:09:18 -103.990817 0.253917 BFGS: 153 16:09:19 -103.991294 0.015888 BFGS: 154 16:09:19 -103.991402 0.035081 BFGS: 155 16:09:19 -103.991455 0.010740 BFGS: 156 16:09:19 -103.991455 0.000970 BFGS: 157 16:09:19 -103.991455 0.000007 BFGS: 158 16:09:19 -103.991455 0.000005 BFGS: 159 16:09:19 -103.991455 0.000001 BFGS: 160 16:09:19 -103.991455 0.000000 BFGS: 161 16:09:19 -103.991455 0.000000 Minimization converged after 161 steps. Maximum force component: 3.714011137705049e-09 eV/Angstrom Maximum stress component: 2.1391998766232623e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.07168030e-29 5.82791543e-29 4.16895144e-01] [0.00000000e+00 1.03900403e-16 5.83104856e-01] [6.66666667e-01 3.33333333e-01 7.50228477e-01] [6.66666667e-01 3.33333333e-01 9.16438189e-01] [3.33333333e-01 6.66666667e-01 8.35618107e-02] [3.33333333e-01 6.66666667e-01 2.49771523e-01] [1.14897458e-17 1.74837463e-29 2.49756887e-01] [1.00000000e+00 2.33116617e-29 7.50243113e-01] [6.66666667e-01 3.33333333e-01 5.83090221e-01] [6.66666667e-01 3.33333333e-01 8.35764461e-02] [3.33333333e-01 6.66666667e-01 9.16423554e-01] [3.33333333e-01 6.66666667e-01 4.16909779e-01]] cellpar = Cell([[2.5007860802951116, 5.948572101137867e-18, 6.679446646720765e-16], [-1.2503930401475558, 2.165744274966078, 1.9536069201721076e-14], [7.524070551443486e-15, 3.3515957342590843e-13, 19.01308365250996]]) forces = [[-1.36805933e-24 -6.09401569e-23 -3.45704070e-09] [ 1.36805889e-24 6.09401562e-23 3.45704070e-09] [-1.36805714e-24 -6.09401592e-23 -3.45704070e-09] [ 1.36805933e-24 6.09401554e-23 3.45704070e-09] [-1.36805801e-24 -6.09401592e-23 -3.45704070e-09] [ 1.36805933e-24 6.09401554e-23 3.45704070e-09] [-1.46975033e-24 -6.54699888e-23 -3.71401114e-09] [ 1.46974836e-24 6.54699896e-23 3.71401114e-09] [-1.46974967e-24 -6.54699903e-23 -3.71401114e-09] [ 1.46975077e-24 6.54699896e-23 3.71401114e-09] [-1.46975033e-24 -6.54699892e-23 -3.71401114e-09] [ 1.46975165e-24 6.54699892e-23 3.71401114e-09]] stress = [-2.13919988e-10 -2.13919988e-10 8.05051351e-11 2.67906304e-24 6.75040926e-25 1.08324492e-26] energy per atom = -8.557718565459291 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0