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 15:08:08 -99.101741 14.386979 BFGS: 1 15:08:08 -100.538114 14.385029 BFGS: 2 15:08:08 -102.003134 15.054027 BFGS: 3 15:08:08 -103.281046 5.559118 BFGS: 4 15:08:08 -103.225394 5.263869 BFGS: 5 15:08:08 -103.334865 1.737327 BFGS: 6 15:08:08 -103.338638 1.427550 BFGS: 7 15:08:08 -103.343128 0.100064 BFGS: 8 15:08:08 -103.343783 0.100109 BFGS: 9 15:08:08 -103.364472 0.304516 BFGS: 10 15:08:08 -103.385063 0.539482 BFGS: 11 15:08:08 -103.405366 0.756777 BFGS: 12 15:08:08 -103.425127 0.957895 BFGS: 13 15:08:08 -103.444027 1.143050 BFGS: 14 15:08:08 -103.461679 1.311508 BFGS: 15 15:08:08 -103.477625 1.461441 BFGS: 16 15:08:08 -103.491340 1.589327 BFGS: 17 15:08:08 -103.502235 1.688373 BFGS: 18 15:08:08 -103.509708 1.743680 BFGS: 19 15:08:08 -103.513358 1.709131 BFGS: 20 15:08:09 -103.514646 1.580062 BFGS: 21 15:08:09 -103.520409 0.542625 BFGS: 22 15:08:09 -103.521806 0.048416 BFGS: 23 15:08:09 -103.521996 0.027128 BFGS: 24 15:08:09 -103.522002 0.007534 BFGS: 25 15:08:09 -103.522003 0.001263 BFGS: 26 15:08:09 -103.522003 0.000294 BFGS: 27 15:08:09 -103.522003 0.000069 BFGS: 28 15:08:09 -103.522003 0.000062 BFGS: 29 15:08:09 -103.522003 0.000115 BFGS: 30 15:08:09 -103.522003 0.000294 BFGS: 31 15:08:09 -103.522003 0.000580 BFGS: 32 15:08:09 -103.522003 0.001045 BFGS: 33 15:08:09 -103.522003 0.001797 BFGS: 34 15:08:09 -103.522003 0.003019 BFGS: 35 15:08:09 -103.522003 0.005012 BFGS: 36 15:08:09 -103.522003 0.008304 BFGS: 37 15:08:09 -103.522004 0.013898 BFGS: 38 15:08:09 -103.522005 0.023980 BFGS: 39 15:08:09 -103.522007 0.034015 BFGS: 40 15:08:09 -103.522010 0.042247 BFGS: 41 15:08:09 -103.522013 0.049749 BFGS: 42 15:08:09 -103.522016 0.056972 BFGS: 43 15:08:10 -103.522019 0.064126 BFGS: 44 15:08:10 -103.522023 0.071308 BFGS: 45 15:08:10 -103.522027 0.078560 BFGS: 46 15:08:10 -103.522031 0.085893 BFGS: 47 15:08:10 -103.522036 0.093308 BFGS: 48 15:08:10 -103.522041 0.100800 BFGS: 49 15:08:10 -103.522047 0.108365 BFGS: 50 15:08:10 -103.522053 0.116000 BFGS: 51 15:08:10 -103.522060 0.123709 BFGS: 52 15:08:10 -103.522068 0.131494 BFGS: 53 15:08:10 -103.522076 0.139362 BFGS: 54 15:08:10 -103.522086 0.147318 BFGS: 55 15:08:10 -103.522096 0.155368 BFGS: 56 15:08:10 -103.522107 0.163517 BFGS: 57 15:08:10 -103.522119 0.171767 BFGS: 58 15:08:10 -103.522132 0.180120 BFGS: 59 15:08:10 -103.522146 0.188579 BFGS: 60 15:08:10 -103.522161 0.197143 BFGS: 61 15:08:10 -103.522177 0.205813 BFGS: 62 15:08:10 -103.522194 0.214591 BFGS: 63 15:08:10 -103.522213 0.223478 BFGS: 64 15:08:10 -103.522232 0.232477 BFGS: 65 15:08:10 -103.522252 0.241592 BFGS: 66 15:08:10 -103.522274 0.250827 BFGS: 67 15:08:10 -103.522297 0.260191 BFGS: 68 15:08:11 -103.522321 0.269690 BFGS: 69 15:08:11 -103.522346 0.279335 BFGS: 70 15:08:11 -103.522372 0.289138 BFGS: 71 15:08:11 -103.522399 0.299111 BFGS: 72 15:08:11 -103.522428 0.309268 BFGS: 73 15:08:11 -103.522457 0.319625 BFGS: 74 15:08:11 -103.522488 0.330197 BFGS: 75 15:08:11 -103.522519 0.341001 BFGS: 76 15:08:11 -103.522552 0.352054 BFGS: 77 15:08:11 -103.522585 0.363373 BFGS: 78 15:08:11 -103.522620 0.374972 BFGS: 79 15:08:11 -103.522655 0.386867 BFGS: 80 15:08:11 -103.522691 0.399071 BFGS: 81 15:08:11 -103.522728 0.411595 BFGS: 82 15:08:11 -103.522766 0.424447 BFGS: 83 15:08:11 -103.522804 0.437631 BFGS: 84 15:08:11 -103.522842 0.451147 BFGS: 85 15:08:11 -103.522881 0.464993 BFGS: 86 15:08:11 -103.522921 0.479158 BFGS: 87 15:08:11 -103.522961 0.493627 BFGS: 88 15:08:11 -103.523001 0.508372 BFGS: 89 15:08:11 -103.523042 0.523355 BFGS: 90 15:08:11 -103.523083 0.538518 BFGS: 91 15:08:12 -103.523125 0.553782 BFGS: 92 15:08:12 -103.523167 0.569036 BFGS: 93 15:08:12 -103.523209 0.584137 BFGS: 94 15:08:12 -103.523252 0.598897 BFGS: 95 15:08:12 -103.523295 0.613073 BFGS: 96 15:08:12 -103.523339 0.626358 BFGS: 97 15:08:12 -103.523383 0.638362 BFGS: 98 15:08:12 -103.523429 0.648590 BFGS: 99 15:08:12 -103.523477 0.656418 BFGS: 100 15:08:12 -103.523528 0.661056 BFGS: 101 15:08:12 -103.523583 0.661518 BFGS: 102 15:08:12 -103.523645 0.656601 BFGS: 103 15:08:12 -103.523716 0.644906 BFGS: 104 15:08:12 -103.523802 0.624972 BFGS: 105 15:08:12 -103.523910 0.595568 BFGS: 106 15:08:12 -103.524046 0.556140 BFGS: 107 15:08:12 -103.524221 0.507142 BFGS: 108 15:08:12 -103.524443 0.449851 BFGS: 109 15:08:12 -103.524722 0.385652 BFGS: 110 15:08:13 -103.525066 0.315431 BFGS: 111 15:08:13 -103.525485 0.239489 BFGS: 112 15:08:13 -103.525990 0.167328 BFGS: 113 15:08:13 -103.526591 0.173869 BFGS: 114 15:08:13 -103.527299 0.180508 BFGS: 115 15:08:13 -103.528126 0.187237 BFGS: 116 15:08:13 -103.529084 0.236905 BFGS: 117 15:08:13 -103.530186 0.355302 BFGS: 118 15:08:13 -103.531447 0.482716 BFGS: 119 15:08:13 -103.532883 0.619674 BFGS: 120 15:08:13 -103.534510 0.766508 BFGS: 121 15:08:13 -103.536350 0.924072 BFGS: 122 15:08:13 -103.538401 1.090271 BFGS: 123 15:08:13 -103.540828 1.279977 BFGS: 124 15:08:13 -103.542814 1.413707 BFGS: 125 15:08:13 -103.555134 2.806597 BFGS: 126 15:08:13 -103.557022 2.908567 BFGS: 127 15:08:13 -103.559189 3.032734 BFGS: 128 15:08:13 -103.561581 3.162441 BFGS: 129 15:08:14 -103.564223 3.296956 BFGS: 130 15:08:14 -103.567154 3.436297 BFGS: 131 15:08:14 -103.570420 3.580430 BFGS: 132 15:08:14 -103.574079 3.729229 BFGS: 133 15:08:14 -103.578200 3.882446 BFGS: 134 15:08:14 -103.582872 4.039690 BFGS: 135 15:08:14 -103.588205 4.200392 BFGS: 136 15:08:14 -103.594340 4.363761 BFGS: 137 15:08:14 -103.601457 4.528741 BFGS: 138 15:08:14 -103.609797 4.693950 BFGS: 139 15:08:14 -103.619686 4.857613 BFGS: 140 15:08:14 -103.631590 5.017487 BFGS: 141 15:08:14 -103.646211 5.170780 BFGS: 142 15:08:14 -103.664704 5.314092 BFGS: 143 15:08:14 -103.689282 5.443424 BFGS: 144 15:08:15 -103.720435 5.538056 BFGS: 145 15:08:15 -103.755121 5.572114 BFGS: 146 15:08:15 -103.796691 5.523268 BFGS: 147 15:08:15 -103.849703 5.285646 BFGS: 148 15:08:15 -103.915480 4.469019 BFGS: 149 15:08:15 -103.956917 3.323179 BFGS: 150 15:08:15 -103.984888 1.443686 BFGS: 151 15:08:15 -103.989904 0.712776 BFGS: 152 15:08:15 -103.990816 0.254181 BFGS: 153 15:08:15 -103.991294 0.015904 BFGS: 154 15:08:15 -103.991402 0.035071 BFGS: 155 15:08:15 -103.991455 0.010722 BFGS: 156 15:08:15 -103.991455 0.000964 BFGS: 157 15:08:16 -103.991455 0.000007 BFGS: 158 15:08:16 -103.991455 0.000005 BFGS: 159 15:08:16 -103.991455 0.000001 BFGS: 160 15:08:16 -103.991455 0.000000 BFGS: 161 15:08:16 -103.991455 0.000000 Minimization converged after 161 steps. Maximum force component: 3.191215764925347e-09 eV/Angstrom Maximum stress component: 1.7515026049064454e-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 5.82791543e-29 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([[2.5007860802952506, 1.897237353574626e-18, 1.0294065995871156e-15], [-1.2503930401476253, 2.165744274966198, 2.094169897873956e-14], [1.0298798554542055e-14, 3.570119347772225e-13, 19.013083651630605]]) forces = [[-1.61361001e-24 -5.59364308e-23 -2.97895934e-09] [ 1.61361001e-24 5.59364308e-23 2.97895934e-09] [-1.61361001e-24 -5.59364308e-23 -2.97895934e-09] [ 1.61360826e-24 5.59364338e-23 2.97895934e-09] [-1.61360979e-24 -5.59364308e-23 -2.97895934e-09] [ 1.61360848e-24 5.59364327e-23 2.97895934e-09] [-1.72856784e-24 -5.99220091e-23 -3.19121576e-09] [ 1.72856345e-24 5.99220122e-23 3.19121576e-09] [-1.72856696e-24 -5.99220182e-23 -3.19121576e-09] [ 1.72856784e-24 5.99220152e-23 3.19121576e-09] [-1.72856433e-24 -5.99220137e-23 -3.19121576e-09] [ 1.72856828e-24 5.99220129e-23 3.19121576e-09]] stress = [-1.75150260e-10 -1.75150260e-10 6.70110456e-11 2.62493651e-24 6.72894998e-26 -1.11677614e-25] energy per atom = -8.557718565459313 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0