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 16:01:24 -99.101741 14.3870 BFGS: 1 16:01:24 -100.538114 14.3850 BFGS: 2 16:01:24 -102.003134 15.0540 BFGS: 3 16:01:25 -103.281046 5.5591 BFGS: 4 16:01:25 -103.225394 5.2639 BFGS: 5 16:01:25 -103.334865 1.7373 BFGS: 6 16:01:25 -103.338638 1.4276 BFGS: 7 16:01:25 -103.343128 0.1001 BFGS: 8 16:01:25 -103.343783 0.1001 BFGS: 9 16:01:25 -103.364472 0.3045 BFGS: 10 16:01:25 -103.385063 0.5395 BFGS: 11 16:01:25 -103.405366 0.7568 BFGS: 12 16:01:25 -103.425127 0.9579 BFGS: 13 16:01:25 -103.444027 1.1431 BFGS: 14 16:01:25 -103.461679 1.3115 BFGS: 15 16:01:25 -103.477625 1.4614 BFGS: 16 16:01:25 -103.491340 1.5893 BFGS: 17 16:01:25 -103.502235 1.6884 BFGS: 18 16:01:25 -103.509708 1.7437 BFGS: 19 16:01:25 -103.513358 1.7091 BFGS: 20 16:01:25 -103.514646 1.5801 BFGS: 21 16:01:25 -103.520409 0.5426 BFGS: 22 16:01:25 -103.521806 0.0484 BFGS: 23 16:01:25 -103.521996 0.0271 BFGS: 24 16:01:25 -103.522002 0.0075 BFGS: 25 16:01:25 -103.522003 0.0013 BFGS: 26 16:01:26 -103.522003 0.0003 BFGS: 27 16:01:26 -103.522003 0.0001 BFGS: 28 16:01:26 -103.522003 0.0001 BFGS: 29 16:01:26 -103.522003 0.0001 BFGS: 30 16:01:26 -103.522003 0.0003 BFGS: 31 16:01:26 -103.522003 0.0006 BFGS: 32 16:01:26 -103.522003 0.0010 BFGS: 33 16:01:26 -103.522003 0.0018 BFGS: 34 16:01:26 -103.522003 0.0030 BFGS: 35 16:01:26 -103.522003 0.0050 BFGS: 36 16:01:26 -103.522003 0.0083 BFGS: 37 16:01:26 -103.522004 0.0139 BFGS: 38 16:01:26 -103.522005 0.0240 BFGS: 39 16:01:26 -103.522007 0.0340 BFGS: 40 16:01:26 -103.522010 0.0422 BFGS: 41 16:01:26 -103.522013 0.0497 BFGS: 42 16:01:26 -103.522016 0.0570 BFGS: 43 16:01:26 -103.522019 0.0641 BFGS: 44 16:01:26 -103.522023 0.0713 BFGS: 45 16:01:27 -103.522027 0.0786 BFGS: 46 16:01:27 -103.522031 0.0859 BFGS: 47 16:01:27 -103.522036 0.0933 BFGS: 48 16:01:27 -103.522041 0.1008 BFGS: 49 16:01:27 -103.522047 0.1084 BFGS: 50 16:01:27 -103.522053 0.1160 BFGS: 51 16:01:27 -103.522060 0.1237 BFGS: 52 16:01:27 -103.522068 0.1315 BFGS: 53 16:01:27 -103.522076 0.1394 BFGS: 54 16:01:27 -103.522086 0.1473 BFGS: 55 16:01:27 -103.522096 0.1554 BFGS: 56 16:01:27 -103.522107 0.1635 BFGS: 57 16:01:27 -103.522119 0.1718 BFGS: 58 16:01:27 -103.522132 0.1801 BFGS: 59 16:01:27 -103.522146 0.1886 BFGS: 60 16:01:27 -103.522161 0.1971 BFGS: 61 16:01:27 -103.522177 0.2058 BFGS: 62 16:01:27 -103.522194 0.2146 BFGS: 63 16:01:27 -103.522213 0.2235 BFGS: 64 16:01:27 -103.522232 0.2325 BFGS: 65 16:01:27 -103.522252 0.2416 BFGS: 66 16:01:28 -103.522274 0.2508 BFGS: 67 16:01:28 -103.522297 0.2602 BFGS: 68 16:01:28 -103.522321 0.2697 BFGS: 69 16:01:28 -103.522346 0.2793 BFGS: 70 16:01:28 -103.522372 0.2891 BFGS: 71 16:01:28 -103.522399 0.2991 BFGS: 72 16:01:28 -103.522428 0.3093 BFGS: 73 16:01:28 -103.522457 0.3196 BFGS: 74 16:01:28 -103.522488 0.3302 BFGS: 75 16:01:28 -103.522519 0.3410 BFGS: 76 16:01:28 -103.522552 0.3521 BFGS: 77 16:01:28 -103.522585 0.3634 BFGS: 78 16:01:28 -103.522620 0.3750 BFGS: 79 16:01:28 -103.522655 0.3869 BFGS: 80 16:01:28 -103.522691 0.3991 BFGS: 81 16:01:28 -103.522728 0.4116 BFGS: 82 16:01:28 -103.522766 0.4244 BFGS: 83 16:01:28 -103.522804 0.4376 BFGS: 84 16:01:28 -103.522842 0.4511 BFGS: 85 16:01:28 -103.522881 0.4650 BFGS: 86 16:01:28 -103.522921 0.4792 BFGS: 87 16:01:29 -103.522961 0.4936 BFGS: 88 16:01:29 -103.523001 0.5084 BFGS: 89 16:01:29 -103.523042 0.5234 BFGS: 90 16:01:29 -103.523083 0.5385 BFGS: 91 16:01:29 -103.523125 0.5538 BFGS: 92 16:01:29 -103.523167 0.5690 BFGS: 93 16:01:29 -103.523209 0.5841 BFGS: 94 16:01:29 -103.523252 0.5989 BFGS: 95 16:01:29 -103.523295 0.6131 BFGS: 96 16:01:29 -103.523339 0.6264 BFGS: 97 16:01:29 -103.523383 0.6384 BFGS: 98 16:01:29 -103.523429 0.6486 BFGS: 99 16:01:29 -103.523477 0.6564 BFGS: 100 16:01:29 -103.523528 0.6611 BFGS: 101 16:01:29 -103.523583 0.6615 BFGS: 102 16:01:29 -103.523645 0.6566 BFGS: 103 16:01:29 -103.523716 0.6449 BFGS: 104 16:01:30 -103.523802 0.6250 BFGS: 105 16:01:30 -103.523910 0.5956 BFGS: 106 16:01:30 -103.524046 0.5561 BFGS: 107 16:01:30 -103.524221 0.5071 BFGS: 108 16:01:30 -103.524443 0.4499 BFGS: 109 16:01:30 -103.524722 0.3857 BFGS: 110 16:01:30 -103.525066 0.3154 BFGS: 111 16:01:30 -103.525485 0.2395 BFGS: 112 16:01:30 -103.525990 0.1673 BFGS: 113 16:01:30 -103.526591 0.1739 BFGS: 114 16:01:30 -103.527299 0.1805 BFGS: 115 16:01:30 -103.528126 0.1872 BFGS: 116 16:01:30 -103.529084 0.2369 BFGS: 117 16:01:30 -103.530186 0.3553 BFGS: 118 16:01:30 -103.531447 0.4827 BFGS: 119 16:01:30 -103.532883 0.6197 BFGS: 120 16:01:31 -103.534510 0.7665 BFGS: 121 16:01:31 -103.536350 0.9241 BFGS: 122 16:01:31 -103.538401 1.0903 BFGS: 123 16:01:31 -103.540828 1.2800 BFGS: 124 16:01:31 -103.542814 1.4137 BFGS: 125 16:01:31 -103.555134 2.8066 BFGS: 126 16:01:31 -103.557022 2.9085 BFGS: 127 16:01:31 -103.559189 3.0327 BFGS: 128 16:01:31 -103.561581 3.1624 BFGS: 129 16:01:31 -103.564223 3.2969 BFGS: 130 16:01:31 -103.567154 3.4363 BFGS: 131 16:01:31 -103.570420 3.5804 BFGS: 132 16:01:31 -103.574079 3.7292 BFGS: 133 16:01:31 -103.578200 3.8824 BFGS: 134 16:01:31 -103.582872 4.0397 BFGS: 135 16:01:32 -103.588206 4.2004 BFGS: 136 16:01:32 -103.594340 4.3638 BFGS: 137 16:01:32 -103.601457 4.5287 BFGS: 138 16:01:32 -103.609797 4.6940 BFGS: 139 16:01:32 -103.619687 4.8576 BFGS: 140 16:01:32 -103.631592 5.0175 BFGS: 141 16:01:32 -103.646212 5.1708 BFGS: 142 16:01:32 -103.664706 5.3141 BFGS: 143 16:01:32 -103.689284 5.4435 BFGS: 144 16:01:32 -103.720437 5.5381 BFGS: 145 16:01:32 -103.755122 5.5721 BFGS: 146 16:01:32 -103.796692 5.5233 BFGS: 147 16:01:32 -103.849705 5.2857 BFGS: 148 16:01:33 -103.915483 4.4690 BFGS: 149 16:01:33 -103.956918 3.3232 BFGS: 150 16:01:33 -103.984891 1.4432 BFGS: 151 16:01:33 -103.989904 0.7127 BFGS: 152 16:01:33 -103.990816 0.2543 BFGS: 153 16:01:33 -103.991294 0.0159 BFGS: 154 16:01:33 -103.991402 0.0351 BFGS: 155 16:01:33 -103.991455 0.0107 BFGS: 156 16:01:33 -103.991455 0.0010 BFGS: 157 16:01:33 -103.991455 0.0000 BFGS: 158 16:01:33 -103.991455 0.0000 BFGS: 159 16:01:33 -103.991455 0.0000 BFGS: 160 16:01:33 -103.991455 0.0000 BFGS: 161 16:01:34 -103.991455 0.0000 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