element(s): ['Cl', 'I'] AFLOW prototype label: A3B_aP8_2_3i_i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.2411', '1.4078448', '0.95463941', '84.1267', '86.1018', '70.8273', '0.7324998', '0.12767393', '0.87690684', '0.73990738', '0.45204947', '0.20938789', '0.73980337', '0.79522601', '0.55428788', '0.99961342', '0.18366971', '0.18123985'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'I'] representative atom coordinates = [[0.7324998 0.12767393 0.87690684] [0.73990738 0.45204947 0.20938789] [0.73980337 0.79522601 0.55428788] [0.99961342 0.18366971 0.18123985]] spacegroup = 2 cell = [[6.2411, 0, 0], [2.8856327880423, 8.2991388506625, 0], [0.40504835894094, 0.5046425375412, 5.9227557552396]] ========================================= Step Time Energy fmax BFGS: 0 16:06:24 81.972826 29.3711 BFGS: 1 16:06:24 71.652818 26.3427 BFGS: 2 16:06:25 64.348799 24.3253 BFGS: 3 16:06:26 58.081791 22.5909 BFGS: 4 16:06:26 52.729201 21.0846 BFGS: 5 16:06:26 48.067595 19.7601 BFGS: 6 16:06:26 43.953717 18.5769 BFGS: 7 16:06:26 40.281749 17.5183 BFGS: 8 16:06:26 36.977423 16.5566 BFGS: 9 16:06:26 33.981695 15.6734 BFGS: 10 16:06:27 31.245347 14.8605 BFGS: 11 16:06:27 28.733839 14.1086 BFGS: 12 16:06:27 26.419263 13.4077 BFGS: 13 16:06:28 24.276733 12.7524 BFGS: 14 16:06:28 22.291476 12.1378 BFGS: 15 16:06:29 20.448197 11.5599 BFGS: 16 16:06:29 18.733749 11.0253 BFGS: 17 16:06:30 17.137847 10.5136 BFGS: 18 16:06:30 15.650808 10.0251 BFGS: 19 16:06:30 14.260993 9.5620 BFGS: 20 16:06:30 12.960339 9.1276 BFGS: 21 16:06:31 11.743157 8.7121 BFGS: 22 16:06:31 10.601083 8.3207 BFGS: 23 16:06:31 9.526602 7.9385 BFGS: 24 16:06:32 8.515379 7.5769 BFGS: 25 16:06:32 7.561234 7.2316 BFGS: 26 16:06:32 6.661458 6.9078 BFGS: 27 16:06:33 5.812630 6.5878 BFGS: 28 16:06:34 5.010151 6.2815 BFGS: 29 16:06:35 4.250889 5.9881 BFGS: 30 16:06:35 3.531684 5.7110 BFGS: 31 16:06:36 2.850433 5.4452 BFGS: 32 16:06:37 2.205395 5.1840 BFGS: 33 16:06:38 1.594011 4.9340 BFGS: 34 16:06:38 1.014396 4.6957 BFGS: 35 16:06:39 0.465171 4.4676 BFGS: 36 16:06:39 -0.054834 4.2470 BFGS: 37 16:06:40 -0.547330 4.0315 BFGS: 38 16:06:41 -1.013532 3.8245 BFGS: 39 16:06:41 -1.454740 3.6257 BFGS: 40 16:06:42 -1.871992 3.4348 BFGS: 41 16:06:42 -2.266478 3.2516 BFGS: 42 16:06:43 -2.639347 3.0757 BFGS: 43 16:06:43 -2.991715 2.9080 BFGS: 44 16:06:44 -3.325093 2.7462 BFGS: 45 16:06:44 -3.639894 2.5906 BFGS: 46 16:06:45 -3.937139 2.4416 BFGS: 47 16:06:45 -4.217810 2.3043 BFGS: 48 16:06:46 -4.482695 2.1665 BFGS: 49 16:06:46 -4.733203 2.0395 BFGS: 50 16:06:47 -4.969847 1.9134 BFGS: 51 16:06:47 -5.193141 1.7962 BFGS: 52 16:06:48 -5.403951 1.6805 BFGS: 53 16:06:48 -5.602880 1.5713 BFGS: 54 16:06:49 -5.790406 1.4656 BFGS: 55 16:06:49 -5.967295 1.3652 BFGS: 56 16:06:49 -6.134042 1.2691 BFGS: 57 16:06:50 -6.291059 1.1775 BFGS: 58 16:06:50 -6.438842 1.0901 BFGS: 59 16:06:51 -6.577854 1.0066 BFGS: 60 16:06:51 -6.708530 0.9270 BFGS: 61 16:06:52 -6.831279 0.8526 BFGS: 62 16:06:52 -6.946485 0.8149 BFGS: 63 16:06:53 -7.054508 0.7787 BFGS: 64 16:06:53 -7.155682 0.7437 BFGS: 65 16:06:54 -7.250319 0.7100 BFGS: 66 16:06:54 -7.338700 0.6772 BFGS: 67 16:06:55 -7.421078 0.6454 BFGS: 68 16:06:55 -7.497674 0.6141 BFGS: 69 16:06:55 -7.568681 0.5832 BFGS: 70 16:06:56 -7.634266 0.5523 BFGS: 71 16:06:56 -7.694572 0.5212 BFGS: 72 16:06:57 -7.749773 0.4869 BFGS: 73 16:06:57 -7.799896 0.4553 BFGS: 74 16:06:58 -7.845121 0.4495 BFGS: 75 16:06:58 -7.885591 0.4517 BFGS: 76 16:06:59 -7.921990 0.4548 BFGS: 77 16:06:59 -7.953721 0.4578 BFGS: 78 16:06:59 -7.981206 0.4600 BFGS: 79 16:07:00 -8.004841 0.4604 BFGS: 80 16:07:00 -8.025187 0.4574 BFGS: 81 16:07:01 -8.043204 0.4489 BFGS: 82 16:07:01 -8.059951 0.4310 BFGS: 83 16:07:02 -8.078222 0.3983 BFGS: 84 16:07:02 -8.099935 0.3510 BFGS: 85 16:07:03 -8.123297 0.2966 BFGS: 86 16:07:03 -8.145493 0.2416 BFGS: 87 16:07:04 -8.164500 0.1935 BFGS: 88 16:07:04 -8.179070 0.2003 BFGS: 89 16:07:05 -8.188330 0.2028 BFGS: 90 16:07:05 -8.193860 0.1924 BFGS: 91 16:07:06 -8.197905 0.1875 BFGS: 92 16:07:06 -8.214651 0.1892 BFGS: 93 16:07:07 -8.237657 0.1916 BFGS: 94 16:07:07 -8.264556 0.2688 BFGS: 95 16:07:08 -8.292242 0.3660 BFGS: 96 16:07:08 -8.317081 0.4292 BFGS: 97 16:07:09 -8.339761 0.4632 BFGS: 98 16:07:09 -8.361329 0.4705 BFGS: 99 16:07:10 -8.382188 0.4522 BFGS: 100 16:07:10 -8.404664 0.3980 BFGS: 101 16:07:11 -8.428215 0.3074 BFGS: 102 16:07:12 -8.455650 0.2487 BFGS: 103 16:07:13 -8.470918 0.2324 BFGS: 104 16:07:13 -8.484754 0.2620 BFGS: 105 16:07:14 -8.493047 0.2990 BFGS: 106 16:07:14 -8.500603 0.2625 BFGS: 107 16:07:15 -8.510653 0.1748 BFGS: 108 16:07:16 -8.522598 0.1281 BFGS: 109 16:07:16 -8.530219 0.1479 BFGS: 110 16:07:17 -8.533176 0.1528 BFGS: 111 16:07:18 -8.535816 0.1307 BFGS: 112 16:07:19 -8.540447 0.0984 BFGS: 113 16:07:19 -8.546484 0.0959 BFGS: 114 16:07:20 -8.551559 0.0960 BFGS: 115 16:07:21 -8.554038 0.0884 BFGS: 116 16:07:22 -8.555160 0.0713 BFGS: 117 16:07:23 -8.556390 0.0682 BFGS: 118 16:07:23 -8.558368 0.0558 BFGS: 119 16:07:24 -8.560227 0.0423 BFGS: 120 16:07:25 -8.561115 0.0514 BFGS: 121 16:07:26 -8.561384 0.0464 BFGS: 122 16:07:26 -8.561570 0.0396 BFGS: 123 16:07:27 -8.561955 0.0309 BFGS: 124 16:07:28 -8.562575 0.0309 BFGS: 125 16:07:29 -8.563239 0.0289 BFGS: 126 16:07:29 -8.563596 0.0249 BFGS: 127 16:07:29 -8.563728 0.0248 BFGS: 128 16:07:30 -8.563830 0.0257 BFGS: 129 16:07:30 -8.564053 0.0276 BFGS: 130 16:07:31 -8.564474 0.0304 BFGS: 131 16:07:32 -8.565071 0.0295 BFGS: 132 16:07:33 -8.565523 0.0201 BFGS: 133 16:07:34 -8.565681 0.0175 BFGS: 134 16:07:35 -8.565724 0.0185 BFGS: 135 16:07:36 -8.565773 0.0181 BFGS: 136 16:07:37 -8.565874 0.0154 BFGS: 137 16:07:37 -8.566015 0.0146 BFGS: 138 16:07:37 -8.566135 0.0162 BFGS: 139 16:07:37 -8.566191 0.0151 BFGS: 140 16:07:37 -8.566221 0.0137 BFGS: 141 16:07:38 -8.566267 0.0145 BFGS: 142 16:07:38 -8.566357 0.0153 BFGS: 143 16:07:39 -8.566484 0.0141 BFGS: 144 16:07:39 -8.566584 0.0104 BFGS: 145 16:07:40 -8.566621 0.0083 BFGS: 146 16:07:40 -8.566631 0.0093 BFGS: 147 16:07:41 -8.566641 0.0096 BFGS: 148 16:07:41 -8.566666 0.0095 BFGS: 149 16:07:41 -8.566712 0.0086 BFGS: 150 16:07:41 -8.566773 0.0081 BFGS: 151 16:07:41 -8.566813 0.0079 BFGS: 152 16:07:42 -8.566825 0.0065 BFGS: 153 16:07:42 -8.566829 0.0071 BFGS: 154 16:07:42 -8.566835 0.0072 BFGS: 155 16:07:42 -8.566849 0.0065 BFGS: 156 16:07:43 -8.566874 0.0051 BFGS: 157 16:07:43 -8.566903 0.0081 BFGS: 158 16:07:43 -8.566923 0.0079 BFGS: 159 16:07:44 -8.566930 0.0068 BFGS: 160 16:07:44 -8.566935 0.0059 BFGS: 161 16:07:44 -8.566944 0.0058 BFGS: 162 16:07:45 -8.566957 0.0046 BFGS: 163 16:07:45 -8.566970 0.0024 BFGS: 164 16:07:45 -8.566975 0.0018 BFGS: 165 16:07:46 -8.566976 0.0016 BFGS: 166 16:07:46 -8.566977 0.0017 BFGS: 167 16:07:46 -8.566977 0.0018 BFGS: 168 16:07:46 -8.566979 0.0018 BFGS: 169 16:07:46 -8.566980 0.0015 BFGS: 170 16:07:46 -8.566981 0.0006 BFGS: 171 16:07:46 -8.566981 0.0002 BFGS: 172 16:07:46 -8.566981 0.0002 BFGS: 173 16:07:46 -8.566981 0.0002 BFGS: 174 16:07:47 -8.566981 0.0002 BFGS: 175 16:07:47 -8.566981 0.0002 BFGS: 176 16:07:47 -8.566981 0.0002 BFGS: 177 16:07:48 -8.566981 0.0002 BFGS: 178 16:07:48 -8.566981 0.0001 BFGS: 179 16:07:48 -8.566981 0.0001 BFGS: 180 16:07:49 -8.566981 0.0001 BFGS: 181 16:07:50 -8.566981 0.0001 BFGS: 182 16:07:50 -8.566981 0.0000 BFGS: 183 16:07:51 -8.566981 0.0000 BFGS: 184 16:07:51 -8.566981 0.0000 BFGS: 185 16:07:52 -8.566981 0.0000 BFGS: 186 16:07:52 -8.566981 0.0000 BFGS: 187 16:07:53 -8.566981 0.0000 BFGS: 188 16:07:54 -8.566981 0.0000 BFGS: 189 16:07:54 -8.566981 0.0000 BFGS: 190 16:07:55 -8.566981 0.0000 BFGS: 191 16:07:56 -8.566981 0.0000 BFGS: 192 16:07:56 -8.566981 0.0000 BFGS: 193 16:07:57 -8.566981 0.0000 BFGS: 194 16:07:58 -8.566981 0.0000 BFGS: 195 16:07:58 -8.566981 0.0000 BFGS: 196 16:07:59 -8.566981 0.0000 Minimization converged after 196 steps. Maximum force component: 2.918759934419314e-09 eV/Angstrom Maximum stress component: 9.939209042266361e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'I', 'I'] basis = [[0.58599531 0.15256254 0.7583506 ] [0.41400469 0.84743746 0.2416494 ] [0.75501793 0.50751851 0.25182097] [0.24498207 0.49248149 0.74817903] [0.74398989 0.74340327 0.62327889] [0.25601011 0.25659673 0.37672111] [0.89624256 0.13404255 0.15587335] [0.10375744 0.86595745 0.84412665]] cellpar = Cell([[7.6956267563914, -0.6668010264824324, 1.5387522703113758], [2.5522036342280616, 11.897598466762412, 1.8909102891326446], [2.0978479063267095, 1.5184981718229662, 7.837132844785908]]) forces = [[-6.49435129e-10 -3.17587887e-10 4.33154987e-10] [ 6.49435129e-10 3.17587887e-10 -4.33154987e-10] [-1.67267117e-10 -1.64310489e-09 1.16781638e-09] [ 1.67267117e-10 1.64310489e-09 -1.16781638e-09] [ 1.56927327e-09 7.27365212e-10 -5.91027895e-10] [-1.56927327e-09 -7.27365212e-10 5.91027895e-10] [ 2.25779501e-09 1.73492584e-09 -2.91875993e-09] [-2.25779501e-09 -1.73492584e-09 2.91875993e-09]] stress = [ 4.17838558e-11 -9.93920904e-11 8.33190114e-11 2.65483410e-11 1.59732731e-11 5.55591986e-11] energy per atom = -1.0708726677546736 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0