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 12:28:10 81.972826 29.371093 BFGS: 1 12:28:11 71.652818 26.342708 BFGS: 2 12:28:11 64.348799 24.325349 BFGS: 3 12:28:12 58.081791 22.590890 BFGS: 4 12:28:13 52.729201 21.084641 BFGS: 5 12:28:14 48.067595 19.760093 BFGS: 6 12:28:15 43.953717 18.576942 BFGS: 7 12:28:16 40.281749 17.518347 BFGS: 8 12:28:16 36.977423 16.556649 BFGS: 9 12:28:17 33.981695 15.673388 BFGS: 10 12:28:18 31.245347 14.860466 BFGS: 11 12:28:19 28.733839 14.108628 BFGS: 12 12:28:19 26.419263 13.407738 BFGS: 13 12:28:20 24.276733 12.752365 BFGS: 14 12:28:21 22.291476 12.137785 BFGS: 15 12:28:22 20.448197 11.559854 BFGS: 16 12:28:23 18.733749 11.025300 BFGS: 17 12:28:23 17.137847 10.513643 BFGS: 18 12:28:24 15.650808 10.025148 BFGS: 19 12:28:25 14.260993 9.562004 BFGS: 20 12:28:26 12.960339 9.127577 BFGS: 21 12:28:26 11.743157 8.712055 BFGS: 22 12:28:27 10.601083 8.320662 BFGS: 23 12:28:28 9.526602 7.938461 BFGS: 24 12:28:29 8.515379 7.576940 BFGS: 25 12:28:30 7.561234 7.231593 BFGS: 26 12:28:30 6.661458 6.907806 BFGS: 27 12:28:31 5.812630 6.587805 BFGS: 28 12:28:32 5.010151 6.281535 BFGS: 29 12:28:33 4.250889 5.988146 BFGS: 30 12:28:34 3.531684 5.710983 BFGS: 31 12:28:35 2.850433 5.445163 BFGS: 32 12:28:36 2.205395 5.184002 BFGS: 33 12:28:37 1.594011 4.933962 BFGS: 34 12:28:38 1.014396 4.695659 BFGS: 35 12:28:39 0.465171 4.467642 BFGS: 36 12:28:40 -0.054834 4.247034 BFGS: 37 12:28:41 -0.547330 4.031518 BFGS: 38 12:28:41 -1.013532 3.824545 BFGS: 39 12:28:42 -1.454740 3.625744 BFGS: 40 12:28:43 -1.871992 3.434848 BFGS: 41 12:28:44 -2.266478 3.251574 BFGS: 42 12:28:45 -2.639347 3.075664 BFGS: 43 12:28:46 -2.991715 2.907961 BFGS: 44 12:28:46 -3.325093 2.746204 BFGS: 45 12:28:47 -3.639894 2.590595 BFGS: 46 12:28:48 -3.937139 2.441560 BFGS: 47 12:28:49 -4.217810 2.304273 BFGS: 48 12:28:50 -4.482695 2.166487 BFGS: 49 12:28:51 -4.733203 2.039524 BFGS: 50 12:28:52 -4.969847 1.913431 BFGS: 51 12:28:53 -5.193141 1.796217 BFGS: 52 12:28:53 -5.403951 1.680535 BFGS: 53 12:28:54 -5.602880 1.571252 BFGS: 54 12:28:55 -5.790406 1.465583 BFGS: 55 12:28:56 -5.967295 1.365153 BFGS: 56 12:28:57 -6.134042 1.269084 BFGS: 57 12:28:58 -6.291059 1.177469 BFGS: 58 12:28:59 -6.438842 1.090068 BFGS: 59 12:29:00 -6.577854 1.006649 BFGS: 60 12:29:00 -6.708530 0.926993 BFGS: 61 12:29:01 -6.831279 0.852567 BFGS: 62 12:29:02 -6.946485 0.814943 BFGS: 63 12:29:03 -7.054508 0.778684 BFGS: 64 12:29:04 -7.155682 0.743722 BFGS: 65 12:29:04 -7.250319 0.709954 BFGS: 66 12:29:05 -7.338700 0.677234 BFGS: 67 12:29:06 -7.421078 0.645367 BFGS: 68 12:29:07 -7.497674 0.614110 BFGS: 69 12:29:08 -7.568681 0.583190 BFGS: 70 12:29:09 -7.634266 0.552326 BFGS: 71 12:29:10 -7.694572 0.521234 BFGS: 72 12:29:10 -7.749773 0.486949 BFGS: 73 12:29:11 -7.799896 0.455325 BFGS: 74 12:29:12 -7.845121 0.449535 BFGS: 75 12:29:13 -7.885591 0.451665 BFGS: 76 12:29:14 -7.921990 0.454828 BFGS: 77 12:29:15 -7.953721 0.457845 BFGS: 78 12:29:16 -7.981206 0.460034 BFGS: 79 12:29:16 -8.004841 0.460360 BFGS: 80 12:29:17 -8.025187 0.457445 BFGS: 81 12:29:18 -8.043204 0.448944 BFGS: 82 12:29:19 -8.059951 0.430964 BFGS: 83 12:29:20 -8.078222 0.398278 BFGS: 84 12:29:21 -8.099935 0.350961 BFGS: 85 12:29:22 -8.123297 0.296623 BFGS: 86 12:29:23 -8.145493 0.241640 BFGS: 87 12:29:24 -8.164500 0.193514 BFGS: 88 12:29:25 -8.179070 0.200335 BFGS: 89 12:29:26 -8.188330 0.202824 BFGS: 90 12:29:27 -8.193860 0.192434 BFGS: 91 12:29:28 -8.197905 0.187539 BFGS: 92 12:29:29 -8.214651 0.189174 BFGS: 93 12:29:30 -8.237657 0.191621 BFGS: 94 12:29:31 -8.264556 0.268760 BFGS: 95 12:29:32 -8.292242 0.366015 BFGS: 96 12:29:33 -8.317081 0.429224 BFGS: 97 12:29:34 -8.339761 0.463197 BFGS: 98 12:29:35 -8.361329 0.470473 BFGS: 99 12:29:36 -8.382188 0.452173 BFGS: 100 12:29:37 -8.404664 0.398043 BFGS: 101 12:29:38 -8.428215 0.307391 BFGS: 102 12:29:39 -8.455650 0.248735 BFGS: 103 12:29:40 -8.470918 0.232390 BFGS: 104 12:29:41 -8.484754 0.261978 BFGS: 105 12:29:42 -8.493047 0.298950 BFGS: 106 12:29:43 -8.500603 0.262537 BFGS: 107 12:29:44 -8.510653 0.174795 BFGS: 108 12:29:45 -8.522598 0.128095 BFGS: 109 12:29:46 -8.530219 0.147939 BFGS: 110 12:29:46 -8.533176 0.152813 BFGS: 111 12:29:47 -8.535816 0.130730 BFGS: 112 12:29:48 -8.540447 0.098427 BFGS: 113 12:29:49 -8.546484 0.095901 BFGS: 114 12:29:50 -8.551559 0.095984 BFGS: 115 12:29:51 -8.554038 0.088373 BFGS: 116 12:29:52 -8.555160 0.071329 BFGS: 117 12:29:53 -8.556390 0.068225 BFGS: 118 12:29:54 -8.558368 0.055784 BFGS: 119 12:29:55 -8.560227 0.042322 BFGS: 120 12:29:56 -8.561115 0.051417 BFGS: 121 12:29:57 -8.561384 0.046356 BFGS: 122 12:29:57 -8.561570 0.039628 BFGS: 123 12:29:58 -8.561955 0.030871 BFGS: 124 12:29:59 -8.562575 0.030922 BFGS: 125 12:30:00 -8.563239 0.028889 BFGS: 126 12:30:01 -8.563596 0.024882 BFGS: 127 12:30:02 -8.563728 0.024832 BFGS: 128 12:30:03 -8.563830 0.025725 BFGS: 129 12:30:04 -8.564053 0.027595 BFGS: 130 12:30:05 -8.564474 0.030368 BFGS: 131 12:30:06 -8.565071 0.029534 BFGS: 132 12:30:06 -8.565523 0.020079 BFGS: 133 12:30:07 -8.565681 0.017541 BFGS: 134 12:30:08 -8.565724 0.018517 BFGS: 135 12:30:09 -8.565773 0.018098 BFGS: 136 12:30:09 -8.565874 0.015393 BFGS: 137 12:30:10 -8.566015 0.014638 BFGS: 138 12:30:11 -8.566135 0.016227 BFGS: 139 12:30:12 -8.566191 0.015092 BFGS: 140 12:30:13 -8.566221 0.013750 BFGS: 141 12:30:13 -8.566267 0.014507 BFGS: 142 12:30:14 -8.566357 0.015340 BFGS: 143 12:30:15 -8.566484 0.014057 BFGS: 144 12:30:16 -8.566584 0.010400 BFGS: 145 12:30:17 -8.566621 0.008305 BFGS: 146 12:30:17 -8.566631 0.009276 BFGS: 147 12:30:18 -8.566641 0.009623 BFGS: 148 12:30:19 -8.566666 0.009456 BFGS: 149 12:30:20 -8.566712 0.008586 BFGS: 150 12:30:21 -8.566773 0.008095 BFGS: 151 12:30:21 -8.566813 0.007906 BFGS: 152 12:30:22 -8.566825 0.006541 BFGS: 153 12:30:23 -8.566829 0.007095 BFGS: 154 12:30:24 -8.566835 0.007158 BFGS: 155 12:30:24 -8.566849 0.006525 BFGS: 156 12:30:25 -8.566874 0.005105 BFGS: 157 12:30:26 -8.566903 0.008056 BFGS: 158 12:30:27 -8.566923 0.007943 BFGS: 159 12:30:28 -8.566930 0.006820 BFGS: 160 12:30:29 -8.566935 0.005923 BFGS: 161 12:30:30 -8.566944 0.005819 BFGS: 162 12:30:30 -8.566957 0.004615 BFGS: 163 12:30:31 -8.566970 0.002423 BFGS: 164 12:30:32 -8.566975 0.001838 BFGS: 165 12:30:33 -8.566976 0.001650 BFGS: 166 12:30:34 -8.566977 0.001671 BFGS: 167 12:30:35 -8.566977 0.001783 BFGS: 168 12:30:35 -8.566979 0.001842 BFGS: 169 12:30:36 -8.566980 0.001458 BFGS: 170 12:30:37 -8.566981 0.000648 BFGS: 171 12:30:38 -8.566981 0.000200 BFGS: 172 12:30:39 -8.566981 0.000198 BFGS: 173 12:30:39 -8.566981 0.000196 BFGS: 174 12:30:40 -8.566981 0.000191 BFGS: 175 12:30:41 -8.566981 0.000183 BFGS: 176 12:30:42 -8.566981 0.000188 BFGS: 177 12:30:43 -8.566981 0.000166 BFGS: 178 12:30:43 -8.566981 0.000086 BFGS: 179 12:30:44 -8.566981 0.000054 BFGS: 180 12:30:45 -8.566981 0.000053 BFGS: 181 12:30:46 -8.566981 0.000052 BFGS: 182 12:30:47 -8.566981 0.000049 BFGS: 183 12:30:47 -8.566981 0.000039 BFGS: 184 12:30:48 -8.566981 0.000022 BFGS: 185 12:30:49 -8.566981 0.000008 BFGS: 186 12:30:50 -8.566981 0.000005 BFGS: 187 12:30:51 -8.566981 0.000004 BFGS: 188 12:30:51 -8.566981 0.000004 BFGS: 189 12:30:52 -8.566981 0.000004 BFGS: 190 12:30:53 -8.566981 0.000004 BFGS: 191 12:30:54 -8.566981 0.000003 BFGS: 192 12:30:55 -8.566981 0.000002 BFGS: 193 12:30:56 -8.566981 0.000001 BFGS: 194 12:30:57 -8.566981 0.000000 BFGS: 195 12:30:58 -8.566981 0.000000 BFGS: 196 12:30:58 -8.566981 0.000000 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