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_001 ==== 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 13:01:15 81.972826 29.371093 BFGS: 1 13:01:15 71.652818 26.342708 BFGS: 2 13:01:15 64.348799 24.325349 BFGS: 3 13:01:15 58.081791 22.590890 BFGS: 4 13:01:15 52.729201 21.084641 BFGS: 5 13:01:15 48.067595 19.760093 BFGS: 6 13:01:15 43.953717 18.576942 BFGS: 7 13:01:15 40.281749 17.518347 BFGS: 8 13:01:15 36.977423 16.556649 BFGS: 9 13:01:15 33.981695 15.673388 BFGS: 10 13:01:15 31.245347 14.860466 BFGS: 11 13:01:15 28.733839 14.108628 BFGS: 12 13:01:15 26.419263 13.407738 BFGS: 13 13:01:15 24.276733 12.752365 BFGS: 14 13:01:16 22.291476 12.137785 BFGS: 15 13:01:16 20.448197 11.559854 BFGS: 16 13:01:16 18.733749 11.025300 BFGS: 17 13:01:16 17.137847 10.513643 BFGS: 18 13:01:16 15.650808 10.025148 BFGS: 19 13:01:16 14.260993 9.562004 BFGS: 20 13:01:16 12.960339 9.127577 BFGS: 21 13:01:16 11.743157 8.712055 BFGS: 22 13:01:16 10.601083 8.320662 BFGS: 23 13:01:16 9.526602 7.938461 BFGS: 24 13:01:16 8.515379 7.576940 BFGS: 25 13:01:16 7.561234 7.231593 BFGS: 26 13:01:16 6.661458 6.907806 BFGS: 27 13:01:16 5.812630 6.587805 BFGS: 28 13:01:17 5.010151 6.281535 BFGS: 29 13:01:17 4.250889 5.988146 BFGS: 30 13:01:17 3.531684 5.710983 BFGS: 31 13:01:17 2.850433 5.445163 BFGS: 32 13:01:17 2.205395 5.184002 BFGS: 33 13:01:17 1.594011 4.933962 BFGS: 34 13:01:17 1.014396 4.695659 BFGS: 35 13:01:17 0.465171 4.467642 BFGS: 36 13:01:17 -0.054834 4.247034 BFGS: 37 13:01:17 -0.547330 4.031518 BFGS: 38 13:01:17 -1.013532 3.824545 BFGS: 39 13:01:17 -1.454740 3.625744 BFGS: 40 13:01:17 -1.871992 3.434848 BFGS: 41 13:01:17 -2.266478 3.251574 BFGS: 42 13:01:18 -2.639347 3.075664 BFGS: 43 13:01:18 -2.991715 2.907961 BFGS: 44 13:01:18 -3.325093 2.746204 BFGS: 45 13:01:18 -3.639894 2.590595 BFGS: 46 13:01:18 -3.937139 2.441560 BFGS: 47 13:01:18 -4.217810 2.304273 BFGS: 48 13:01:18 -4.482695 2.166487 BFGS: 49 13:01:18 -4.733203 2.039524 BFGS: 50 13:01:18 -4.969847 1.913431 BFGS: 51 13:01:18 -5.193141 1.796217 BFGS: 52 13:01:18 -5.403951 1.680535 BFGS: 53 13:01:19 -5.602880 1.571252 BFGS: 54 13:01:19 -5.790406 1.465583 BFGS: 55 13:01:19 -5.967295 1.365153 BFGS: 56 13:01:19 -6.134042 1.269084 BFGS: 57 13:01:19 -6.291059 1.177469 BFGS: 58 13:01:19 -6.438842 1.090068 BFGS: 59 13:01:19 -6.577854 1.006649 BFGS: 60 13:01:19 -6.708530 0.926993 BFGS: 61 13:01:19 -6.831279 0.852567 BFGS: 62 13:01:19 -6.946485 0.814943 BFGS: 63 13:01:19 -7.054508 0.778684 BFGS: 64 13:01:19 -7.155682 0.743722 BFGS: 65 13:01:19 -7.250319 0.709954 BFGS: 66 13:01:19 -7.338700 0.677234 BFGS: 67 13:01:20 -7.421078 0.645367 BFGS: 68 13:01:20 -7.497674 0.614110 BFGS: 69 13:01:20 -7.568681 0.583190 BFGS: 70 13:01:20 -7.634266 0.552326 BFGS: 71 13:01:20 -7.694572 0.521234 BFGS: 72 13:01:20 -7.749773 0.486949 BFGS: 73 13:01:20 -7.799896 0.455325 BFGS: 74 13:01:20 -7.845121 0.449535 BFGS: 75 13:01:20 -7.885591 0.451665 BFGS: 76 13:01:20 -7.921990 0.454828 BFGS: 77 13:01:20 -7.953721 0.457845 BFGS: 78 13:01:20 -7.981206 0.460034 BFGS: 79 13:01:21 -8.004841 0.460360 BFGS: 80 13:01:21 -8.025187 0.457445 BFGS: 81 13:01:21 -8.043204 0.448944 BFGS: 82 13:01:21 -8.059951 0.430964 BFGS: 83 13:01:21 -8.078222 0.398278 BFGS: 84 13:01:21 -8.099935 0.350961 BFGS: 85 13:01:22 -8.123297 0.296623 BFGS: 86 13:01:22 -8.145493 0.241640 BFGS: 87 13:01:22 -8.164500 0.193514 BFGS: 88 13:01:22 -8.179070 0.200335 BFGS: 89 13:01:22 -8.188330 0.202824 BFGS: 90 13:01:22 -8.193860 0.192434 BFGS: 91 13:01:22 -8.197905 0.187539 BFGS: 92 13:01:22 -8.214651 0.189174 BFGS: 93 13:01:22 -8.237657 0.191621 BFGS: 94 13:01:23 -8.264556 0.268760 BFGS: 95 13:01:23 -8.292242 0.366015 BFGS: 96 13:01:23 -8.317081 0.429224 BFGS: 97 13:01:23 -8.339761 0.463197 BFGS: 98 13:01:23 -8.361329 0.470473 BFGS: 99 13:01:23 -8.382188 0.452173 BFGS: 100 13:01:23 -8.404664 0.398043 BFGS: 101 13:01:23 -8.428215 0.307391 BFGS: 102 13:01:23 -8.455650 0.248735 BFGS: 103 13:01:24 -8.470918 0.232390 BFGS: 104 13:01:24 -8.484754 0.261978 BFGS: 105 13:01:24 -8.493047 0.298950 BFGS: 106 13:01:24 -8.500603 0.262537 BFGS: 107 13:01:24 -8.510653 0.174795 BFGS: 108 13:01:24 -8.522598 0.128095 BFGS: 109 13:01:24 -8.530219 0.147939 BFGS: 110 13:01:24 -8.533176 0.152813 BFGS: 111 13:01:24 -8.535816 0.130730 BFGS: 112 13:01:25 -8.540447 0.098427 BFGS: 113 13:01:25 -8.546484 0.095901 BFGS: 114 13:01:25 -8.551559 0.095984 BFGS: 115 13:01:25 -8.554038 0.088373 BFGS: 116 13:01:25 -8.555160 0.071329 BFGS: 117 13:01:25 -8.556390 0.068225 BFGS: 118 13:01:25 -8.558368 0.055784 BFGS: 119 13:01:25 -8.560227 0.042322 BFGS: 120 13:01:25 -8.561115 0.051417 BFGS: 121 13:01:25 -8.561384 0.046356 BFGS: 122 13:01:25 -8.561570 0.039628 BFGS: 123 13:01:26 -8.561955 0.030871 BFGS: 124 13:01:26 -8.562575 0.030922 BFGS: 125 13:01:26 -8.563239 0.028889 BFGS: 126 13:01:26 -8.563596 0.024882 BFGS: 127 13:01:26 -8.563728 0.024832 BFGS: 128 13:01:26 -8.563830 0.025725 BFGS: 129 13:01:26 -8.564053 0.027595 BFGS: 130 13:01:26 -8.564474 0.030368 BFGS: 131 13:01:26 -8.565071 0.029534 BFGS: 132 13:01:26 -8.565523 0.020079 BFGS: 133 13:01:27 -8.565681 0.017541 BFGS: 134 13:01:27 -8.565724 0.018517 BFGS: 135 13:01:27 -8.565773 0.018098 BFGS: 136 13:01:27 -8.565874 0.015393 BFGS: 137 13:01:27 -8.566015 0.014638 BFGS: 138 13:01:27 -8.566135 0.016227 BFGS: 139 13:01:27 -8.566191 0.015092 BFGS: 140 13:01:27 -8.566221 0.013750 BFGS: 141 13:01:27 -8.566267 0.014507 BFGS: 142 13:01:27 -8.566357 0.015340 BFGS: 143 13:01:28 -8.566484 0.014057 BFGS: 144 13:01:28 -8.566584 0.010400 BFGS: 145 13:01:28 -8.566621 0.008305 BFGS: 146 13:01:28 -8.566631 0.009276 BFGS: 147 13:01:28 -8.566641 0.009623 BFGS: 148 13:01:28 -8.566666 0.009456 BFGS: 149 13:01:28 -8.566712 0.008586 BFGS: 150 13:01:29 -8.566773 0.008095 BFGS: 151 13:01:29 -8.566813 0.007906 BFGS: 152 13:01:29 -8.566825 0.006541 BFGS: 153 13:01:29 -8.566829 0.007095 BFGS: 154 13:01:29 -8.566835 0.007158 BFGS: 155 13:01:30 -8.566849 0.006525 BFGS: 156 13:01:30 -8.566874 0.005105 BFGS: 157 13:01:30 -8.566903 0.008056 BFGS: 158 13:01:30 -8.566923 0.007943 BFGS: 159 13:01:30 -8.566930 0.006820 BFGS: 160 13:01:31 -8.566935 0.005923 BFGS: 161 13:01:31 -8.566944 0.005819 BFGS: 162 13:01:31 -8.566957 0.004615 BFGS: 163 13:01:31 -8.566970 0.002423 BFGS: 164 13:01:31 -8.566975 0.001838 BFGS: 165 13:01:32 -8.566976 0.001650 BFGS: 166 13:01:32 -8.566977 0.001671 BFGS: 167 13:01:32 -8.566977 0.001783 BFGS: 168 13:01:32 -8.566979 0.001842 BFGS: 169 13:01:32 -8.566980 0.001458 BFGS: 170 13:01:32 -8.566981 0.000648 BFGS: 171 13:01:32 -8.566981 0.000200 BFGS: 172 13:01:32 -8.566981 0.000198 BFGS: 173 13:01:32 -8.566981 0.000196 BFGS: 174 13:01:32 -8.566981 0.000191 BFGS: 175 13:01:32 -8.566981 0.000183 BFGS: 176 13:01:32 -8.566981 0.000188 BFGS: 177 13:01:33 -8.566981 0.000166 BFGS: 178 13:01:33 -8.566981 0.000086 BFGS: 179 13:01:33 -8.566981 0.000054 BFGS: 180 13:01:33 -8.566981 0.000053 BFGS: 181 13:01:33 -8.566981 0.000052 BFGS: 182 13:01:33 -8.566981 0.000049 BFGS: 183 13:01:33 -8.566981 0.000039 BFGS: 184 13:01:33 -8.566981 0.000022 BFGS: 185 13:01:33 -8.566981 0.000008 BFGS: 186 13:01:33 -8.566981 0.000005 BFGS: 187 13:01:33 -8.566981 0.000004 BFGS: 188 13:01:33 -8.566981 0.000004 BFGS: 189 13:01:33 -8.566981 0.000004 BFGS: 190 13:01:33 -8.566981 0.000004 BFGS: 191 13:01:34 -8.566981 0.000003 BFGS: 192 13:01:34 -8.566981 0.000002 BFGS: 193 13:01:34 -8.566981 0.000001 BFGS: 194 13:01:34 -8.566981 0.000000 BFGS: 195 13:01:34 -8.566981 0.000000 BFGS: 196 13:01:34 -8.566981 0.000000 Minimization converged after 196 steps. Maximum force component: 2.918766602006561e-09 eV/Angstrom Maximum stress component: 9.939208230541357e-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([[7.6956267563914675, -0.6668010264813419, 1.5387522703114507], [2.552203634226544, 11.897598466762881, 1.8909102891317753], [2.097847906326485, 1.518498171823817, 7.837132844785802]]) forces = [[-6.49437330e-10 -3.17590688e-10 4.33155615e-10] [ 6.49437330e-10 3.17590688e-10 -4.33155615e-10] [-1.67262519e-10 -1.64310935e-09 1.16781209e-09] [ 1.67262519e-10 1.64310935e-09 -1.16781209e-09] [ 1.56926905e-09 7.27369026e-10 -5.91032741e-10] [-1.56926905e-09 -7.27369026e-10 5.91032741e-10] [ 2.25778917e-09 1.73490918e-09 -2.91876660e-09] [-2.25778917e-09 -1.73490918e-09 2.91876660e-09]] stress = [ 4.17836819e-11 -9.93920823e-11 8.33189400e-11 2.65483684e-11 1.59732462e-11 5.55592001e-11] energy per atom = -1.0708726677546732 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0