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_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_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 09:34:47 -99.101741 14.386979 BFGS: 1 09:34:47 -100.538114 14.385029 BFGS: 2 09:34:47 -102.003134 15.054027 BFGS: 3 09:34:47 -103.281046 5.559118 BFGS: 4 09:34:47 -103.225394 5.263869 BFGS: 5 09:34:47 -103.334865 1.737327 BFGS: 6 09:34:47 -103.338638 1.427550 BFGS: 7 09:34:47 -103.343128 0.100064 BFGS: 8 09:34:47 -103.343783 0.100109 BFGS: 9 09:34:48 -103.364472 0.304516 BFGS: 10 09:34:48 -103.385063 0.539482 BFGS: 11 09:34:48 -103.405366 0.756777 BFGS: 12 09:34:48 -103.425127 0.957895 BFGS: 13 09:34:48 -103.444027 1.143050 BFGS: 14 09:34:48 -103.461679 1.311508 BFGS: 15 09:34:48 -103.477625 1.461441 BFGS: 16 09:34:48 -103.491340 1.589327 BFGS: 17 09:34:48 -103.502235 1.688373 BFGS: 18 09:34:48 -103.509708 1.743680 BFGS: 19 09:34:48 -103.513358 1.709131 BFGS: 20 09:34:48 -103.514646 1.580062 BFGS: 21 09:34:48 -103.520409 0.542625 BFGS: 22 09:34:48 -103.521806 0.048416 BFGS: 23 09:34:48 -103.521996 0.027128 BFGS: 24 09:34:48 -103.522002 0.007534 BFGS: 25 09:34:48 -103.522003 0.001263 BFGS: 26 09:34:48 -103.522003 0.000294 BFGS: 27 09:34:48 -103.522003 0.000069 BFGS: 28 09:34:49 -103.522003 0.000062 BFGS: 29 09:34:49 -103.522003 0.000115 BFGS: 30 09:34:49 -103.522003 0.000294 BFGS: 31 09:34:49 -103.522003 0.000580 BFGS: 32 09:34:49 -103.522003 0.001045 BFGS: 33 09:34:49 -103.522003 0.001797 BFGS: 34 09:34:49 -103.522003 0.003019 BFGS: 35 09:34:49 -103.522003 0.005012 BFGS: 36 09:34:49 -103.522003 0.008304 BFGS: 37 09:34:49 -103.522004 0.013898 BFGS: 38 09:34:49 -103.522005 0.023980 BFGS: 39 09:34:49 -103.522007 0.034015 BFGS: 40 09:34:49 -103.522010 0.042247 BFGS: 41 09:34:49 -103.522013 0.049749 BFGS: 42 09:34:49 -103.522016 0.056972 BFGS: 43 09:34:49 -103.522019 0.064126 BFGS: 44 09:34:49 -103.522023 0.071308 BFGS: 45 09:34:49 -103.522027 0.078560 BFGS: 46 09:34:49 -103.522031 0.085893 BFGS: 47 09:34:50 -103.522036 0.093308 BFGS: 48 09:34:50 -103.522041 0.100800 BFGS: 49 09:34:50 -103.522047 0.108365 BFGS: 50 09:34:50 -103.522053 0.116000 BFGS: 51 09:34:50 -103.522060 0.123709 BFGS: 52 09:34:50 -103.522068 0.131494 BFGS: 53 09:34:50 -103.522076 0.139362 BFGS: 54 09:34:50 -103.522086 0.147318 BFGS: 55 09:34:50 -103.522096 0.155368 BFGS: 56 09:34:50 -103.522107 0.163517 BFGS: 57 09:34:50 -103.522119 0.171767 BFGS: 58 09:34:50 -103.522132 0.180120 BFGS: 59 09:34:50 -103.522146 0.188579 BFGS: 60 09:34:50 -103.522161 0.197143 BFGS: 61 09:34:50 -103.522177 0.205813 BFGS: 62 09:34:50 -103.522194 0.214591 BFGS: 63 09:34:51 -103.522213 0.223478 BFGS: 64 09:34:51 -103.522232 0.232477 BFGS: 65 09:34:51 -103.522252 0.241592 BFGS: 66 09:34:51 -103.522274 0.250827 BFGS: 67 09:34:51 -103.522297 0.260191 BFGS: 68 09:34:51 -103.522321 0.269690 BFGS: 69 09:34:51 -103.522346 0.279335 BFGS: 70 09:34:51 -103.522372 0.289138 BFGS: 71 09:34:51 -103.522399 0.299111 BFGS: 72 09:34:52 -103.522428 0.309268 BFGS: 73 09:34:52 -103.522457 0.319625 BFGS: 74 09:34:52 -103.522488 0.330197 BFGS: 75 09:34:52 -103.522519 0.341001 BFGS: 76 09:34:52 -103.522552 0.352054 BFGS: 77 09:34:52 -103.522585 0.363373 BFGS: 78 09:34:52 -103.522620 0.374972 BFGS: 79 09:34:52 -103.522655 0.386867 BFGS: 80 09:34:52 -103.522691 0.399071 BFGS: 81 09:34:52 -103.522728 0.411595 BFGS: 82 09:34:52 -103.522766 0.424447 BFGS: 83 09:34:52 -103.522804 0.437631 BFGS: 84 09:34:52 -103.522842 0.451147 BFGS: 85 09:34:52 -103.522881 0.464993 BFGS: 86 09:34:52 -103.522921 0.479158 BFGS: 87 09:34:52 -103.522961 0.493627 BFGS: 88 09:34:52 -103.523001 0.508372 BFGS: 89 09:34:52 -103.523042 0.523355 BFGS: 90 09:34:53 -103.523083 0.538518 BFGS: 91 09:34:53 -103.523125 0.553782 BFGS: 92 09:34:53 -103.523167 0.569036 BFGS: 93 09:34:53 -103.523209 0.584137 BFGS: 94 09:34:53 -103.523252 0.598897 BFGS: 95 09:34:53 -103.523295 0.613073 BFGS: 96 09:34:53 -103.523339 0.626358 BFGS: 97 09:34:53 -103.523383 0.638362 BFGS: 98 09:34:54 -103.523429 0.648590 BFGS: 99 09:34:54 -103.523477 0.656418 BFGS: 100 09:34:54 -103.523528 0.661056 BFGS: 101 09:34:54 -103.523583 0.661518 BFGS: 102 09:34:54 -103.523645 0.656601 BFGS: 103 09:34:54 -103.523716 0.644906 BFGS: 104 09:34:54 -103.523802 0.624972 BFGS: 105 09:34:54 -103.523910 0.595568 BFGS: 106 09:34:54 -103.524046 0.556140 BFGS: 107 09:34:55 -103.524221 0.507142 BFGS: 108 09:34:55 -103.524443 0.449851 BFGS: 109 09:34:55 -103.524722 0.385652 BFGS: 110 09:34:56 -103.525066 0.315431 BFGS: 111 09:34:56 -103.525485 0.239489 BFGS: 112 09:34:56 -103.525990 0.167328 BFGS: 113 09:34:57 -103.526591 0.173868 BFGS: 114 09:34:58 -103.527299 0.180508 BFGS: 115 09:34:58 -103.528126 0.187237 BFGS: 116 09:34:59 -103.529084 0.236905 BFGS: 117 09:34:59 -103.530186 0.355302 BFGS: 118 09:35:00 -103.531447 0.482716 BFGS: 119 09:35:00 -103.532883 0.619674 BFGS: 120 09:35:00 -103.534510 0.766508 BFGS: 121 09:35:01 -103.536350 0.924072 BFGS: 122 09:35:01 -103.538401 1.090271 BFGS: 123 09:35:02 -103.540828 1.279978 BFGS: 124 09:35:02 -103.542814 1.413706 BFGS: 125 09:35:03 -103.555134 2.806556 BFGS: 126 09:35:03 -103.557022 2.908528 BFGS: 127 09:35:04 -103.559189 3.032698 BFGS: 128 09:35:04 -103.561581 3.162407 BFGS: 129 09:35:05 -103.564223 3.296925 BFGS: 130 09:35:05 -103.567154 3.436270 BFGS: 131 09:35:06 -103.570420 3.580407 BFGS: 132 09:35:07 -103.574079 3.729210 BFGS: 133 09:35:08 -103.578200 3.882432 BFGS: 134 09:35:08 -103.582872 4.039682 BFGS: 135 09:35:09 -103.588206 4.200389 BFGS: 136 09:35:09 -103.594340 4.363764 BFGS: 137 09:35:10 -103.601457 4.528750 BFGS: 138 09:35:10 -103.609797 4.693965 BFGS: 139 09:35:10 -103.619687 4.857634 BFGS: 140 09:35:11 -103.631592 5.017513 BFGS: 141 09:35:11 -103.646212 5.170811 BFGS: 142 09:35:12 -103.664706 5.314127 BFGS: 143 09:35:12 -103.689284 5.443463 BFGS: 144 09:35:13 -103.720437 5.538090 BFGS: 145 09:35:13 -103.755122 5.572143 BFGS: 146 09:35:13 -103.796692 5.523295 BFGS: 147 09:35:13 -103.849705 5.285667 BFGS: 148 09:35:13 -103.915483 4.468997 BFGS: 149 09:35:14 -103.956918 3.323171 BFGS: 150 09:35:14 -103.984891 1.443241 BFGS: 151 09:35:14 -103.989904 0.712679 BFGS: 152 09:35:15 -103.990816 0.254337 BFGS: 153 09:35:15 -103.991294 0.015914 BFGS: 154 09:35:16 -103.991402 0.035064 BFGS: 155 09:35:17 -103.991455 0.010712 BFGS: 156 09:35:17 -103.991455 0.000961 BFGS: 157 09:35:18 -103.991455 0.000007 BFGS: 158 09:35:18 -103.991455 0.000005 BFGS: 159 09:35:19 -103.991455 0.000001 BFGS: 160 09:35:20 -103.991455 0.000000 BFGS: 161 09:35:20 -103.991455 0.000000 Minimization converged after 161 steps. Maximum force component: 2.9118504372851985e-09 eV/Angstrom Maximum stress component: 1.5503074154968312e-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 4.16895144e-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 0.00000000e+00 2.49756887e-01] [1.00000000e+00 0.00000000e+00 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([[2.50078608029532, -2.8912226052702155e-18, 1.0722549018058268e-15], [-1.25039304014766, 2.1657442749662614, 1.933013529239397e-14], [1.0449219656671225e-14, 3.3354067702196344e-13, 19.013083651174217]]) forces = [[-1.49634483e-24 -4.77633978e-23 -2.72269496e-09] [ 1.49633957e-24 4.77633978e-23 2.72269496e-09] [-1.49634264e-24 -4.77633986e-23 -2.72269496e-09] [ 1.49634220e-24 4.77633963e-23 2.72269496e-09] [-1.49634571e-24 -4.77633970e-23 -2.72269496e-09] [ 1.49634088e-24 4.77633978e-23 2.72269496e-09] [-1.60029836e-24 -5.10816903e-23 -2.91185044e-09] [ 1.60029529e-24 5.10816949e-23 2.91185044e-09] [-1.60029529e-24 -5.10816949e-23 -2.91185044e-09] [ 1.60029309e-24 5.10816964e-23 2.91185044e-09] [-1.60029989e-24 -5.10816899e-23 -2.91185044e-09] [ 1.60029594e-24 5.10816968e-23 2.91185044e-09]] stress = [-1.55030742e-10 -1.55030742e-10 6.00091668e-11 1.69581610e-24 8.79389167e-25 -5.32500223e-26] energy per atom = -8.557718565459169 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0