element(s): ['Cl', 'F'] AFLOW prototype label: AB3_oP16_62_c_cd Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2788', '0.67911799', '0.51060482', '0.15580745', '0.6270095', '0.044506939', '0.89506012', '0.84823387', '0.47266409', '0.36363901'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'F', 'F'] representative atom coordinates = [[0.15580745 0.25 0.6270095 ] [0.04450694 0.25 0.89506012] [0.84823387 0.47266409 0.36363901]] spacegroup = 62 cell = [[9.2788, 0, 0], [0, 6.3014, 0], [0, 0, 4.7378]] ========================================= Step Time Energy fmax BFGS: 0 09:12:12 155.727450 33.9592 BFGS: 1 09:12:12 136.215770 27.9898 BFGS: 2 09:12:12 123.231561 25.0248 BFGS: 3 09:12:12 113.883064 22.8833 BFGS: 4 09:12:12 106.477755 21.1813 BFGS: 5 09:12:12 100.250539 20.1582 BFGS: 6 09:12:13 94.795976 19.4935 BFGS: 7 09:12:13 89.876625 18.8466 BFGS: 8 09:12:13 85.323961 18.2163 BFGS: 9 09:12:13 81.036840 17.5913 BFGS: 10 09:12:13 76.944534 16.9646 BFGS: 11 09:12:13 73.000399 16.3320 BFGS: 12 09:12:13 69.176637 15.6911 BFGS: 13 09:12:13 65.460653 15.0425 BFGS: 14 09:12:13 61.852292 14.3982 BFGS: 15 09:12:13 58.367304 13.7358 BFGS: 16 09:12:13 55.002267 13.0952 BFGS: 17 09:12:13 51.791514 12.4629 BFGS: 18 09:12:13 48.745355 11.8332 BFGS: 19 09:12:13 45.872875 11.2281 BFGS: 20 09:12:14 43.185942 10.6525 BFGS: 21 09:12:14 40.745063 10.1268 BFGS: 22 09:12:14 38.557178 9.6438 BFGS: 23 09:12:14 36.587863 9.2059 BFGS: 24 09:12:14 34.805494 8.8080 BFGS: 25 09:12:14 33.181878 8.4454 BFGS: 26 09:12:14 31.692483 8.1136 BFGS: 27 09:12:14 30.316335 7.8087 BFGS: 28 09:12:14 29.035734 7.5272 BFGS: 29 09:12:14 27.835877 7.2660 BFGS: 30 09:12:14 26.704453 7.0227 BFGS: 31 09:12:14 25.631251 6.7950 BFGS: 32 09:12:14 24.607804 6.5812 BFGS: 33 09:12:14 23.627079 6.3796 BFGS: 34 09:12:15 22.683221 6.1891 BFGS: 35 09:12:15 21.771337 6.0084 BFGS: 36 09:12:15 20.887320 5.8366 BFGS: 37 09:12:15 20.027713 5.6729 BFGS: 38 09:12:15 19.189593 5.5167 BFGS: 39 09:12:15 18.370432 5.3806 BFGS: 40 09:12:15 17.567305 5.2371 BFGS: 41 09:12:15 16.779437 5.1203 BFGS: 42 09:12:15 16.005378 5.0402 BFGS: 43 09:12:15 15.243891 4.9601 BFGS: 44 09:12:15 14.493961 4.8800 BFGS: 45 09:12:15 13.754663 4.8058 BFGS: 46 09:12:15 13.024590 4.7243 BFGS: 47 09:12:15 12.303397 4.6427 BFGS: 48 09:12:16 11.591852 4.5625 BFGS: 49 09:12:16 10.888795 4.4862 BFGS: 50 09:12:16 10.195689 4.4039 BFGS: 51 09:12:16 9.511987 4.3215 BFGS: 52 09:12:16 8.837666 4.2390 BFGS: 53 09:12:16 8.172774 4.1564 BFGS: 54 09:12:16 7.517417 4.0736 BFGS: 55 09:12:16 6.871737 3.9906 BFGS: 56 09:12:16 6.235910 3.9074 BFGS: 57 09:12:16 5.609902 3.8293 BFGS: 58 09:12:16 4.994109 3.7449 BFGS: 59 09:12:16 4.388611 3.6604 BFGS: 60 09:12:16 3.793294 3.5759 BFGS: 61 09:12:16 3.208023 3.4977 BFGS: 62 09:12:17 2.632958 3.4144 BFGS: 63 09:12:17 2.069481 3.3279 BFGS: 64 09:12:17 1.518276 3.2421 BFGS: 65 09:12:17 0.979420 3.1566 BFGS: 66 09:12:17 0.453023 3.0715 BFGS: 67 09:12:17 -0.061119 2.9882 BFGS: 68 09:12:17 -0.562631 2.9062 BFGS: 69 09:12:17 -1.051330 2.8279 BFGS: 70 09:12:17 -1.526887 2.7462 BFGS: 71 09:12:17 -1.989750 2.6627 BFGS: 72 09:12:17 -2.440018 2.5798 BFGS: 73 09:12:17 -2.876929 2.4979 BFGS: 74 09:12:17 -3.300537 2.4173 BFGS: 75 09:12:17 -3.711449 2.3395 BFGS: 76 09:12:17 -4.109742 2.2784 BFGS: 77 09:12:18 -4.495079 2.2183 BFGS: 78 09:12:18 -4.867776 2.1593 BFGS: 79 09:12:18 -5.227925 2.1013 BFGS: 80 09:12:18 -5.576144 2.0490 BFGS: 81 09:12:18 -5.914219 1.9933 BFGS: 82 09:12:18 -6.241197 1.9384 BFGS: 83 09:12:18 -6.557468 1.8850 BFGS: 84 09:12:18 -6.863561 1.8332 BFGS: 85 09:12:18 -7.160337 1.7841 BFGS: 86 09:12:18 -7.448422 1.7351 BFGS: 87 09:12:18 -7.727736 1.6876 BFGS: 88 09:12:18 -7.998902 1.6450 BFGS: 89 09:12:18 -8.262488 1.6000 BFGS: 90 09:12:18 -8.518648 1.5563 BFGS: 91 09:12:18 -8.767754 1.5139 BFGS: 92 09:12:19 -9.010133 1.4724 BFGS: 93 09:12:19 -9.246056 1.4318 BFGS: 94 09:12:19 -9.476253 1.3919 BFGS: 95 09:12:19 -9.700697 1.3526 BFGS: 96 09:12:19 -9.918989 1.3139 BFGS: 97 09:12:19 -10.131529 1.2787 BFGS: 98 09:12:19 -10.337890 1.2405 BFGS: 99 09:12:19 -10.538159 1.2026 BFGS: 100 09:12:19 -10.732284 1.1650 BFGS: 101 09:12:19 -10.920192 1.1276 BFGS: 102 09:12:19 -11.101793 1.0905 BFGS: 103 09:12:19 -11.276992 1.0537 BFGS: 104 09:12:19 -11.445702 1.0172 BFGS: 105 09:12:19 -11.607843 0.9812 BFGS: 106 09:12:19 -11.763360 0.9456 BFGS: 107 09:12:20 -11.912221 0.9105 BFGS: 108 09:12:20 -12.054422 0.8761 BFGS: 109 09:12:20 -12.189995 0.8422 BFGS: 110 09:12:20 -12.319521 0.8134 BFGS: 111 09:12:20 -12.443307 0.7892 BFGS: 112 09:12:20 -12.560614 0.7559 BFGS: 113 09:12:20 -12.671497 0.7235 BFGS: 114 09:12:20 -12.776187 0.6923 BFGS: 115 09:12:20 -12.874928 0.6620 BFGS: 116 09:12:20 -12.968912 0.6400 BFGS: 117 09:12:20 -13.058157 0.6106 BFGS: 118 09:12:20 -13.141934 0.5823 BFGS: 119 09:12:20 -13.220573 0.5550 BFGS: 120 09:12:20 -13.294395 0.5286 BFGS: 121 09:12:20 -13.363713 0.5031 BFGS: 122 09:12:20 -13.428830 0.4785 BFGS: 123 09:12:21 -13.490036 0.4546 BFGS: 124 09:12:21 -13.547610 0.4315 BFGS: 125 09:12:21 -13.601818 0.4108 BFGS: 126 09:12:21 -13.652910 0.3926 BFGS: 127 09:12:21 -13.701315 0.3760 BFGS: 128 09:12:21 -13.747039 0.3588 BFGS: 129 09:12:21 -13.790262 0.3420 BFGS: 130 09:12:21 -13.831182 0.3256 BFGS: 131 09:12:21 -13.869981 0.3333 BFGS: 132 09:12:21 -13.906825 0.3408 BFGS: 133 09:12:21 -13.941861 0.3477 BFGS: 134 09:12:21 -13.975224 0.3541 BFGS: 135 09:12:21 -14.007035 0.3599 BFGS: 136 09:12:21 -14.037400 0.3650 BFGS: 137 09:12:21 -14.066416 0.3695 BFGS: 138 09:12:22 -14.094167 0.3732 BFGS: 139 09:12:22 -14.120729 0.3761 BFGS: 140 09:12:22 -14.146371 0.3783 BFGS: 141 09:12:22 -14.170832 0.3798 BFGS: 142 09:12:22 -14.194275 0.3804 BFGS: 143 09:12:22 -14.216749 0.3802 BFGS: 144 09:12:22 -14.238302 0.3791 BFGS: 145 09:12:22 -14.258977 0.3771 BFGS: 146 09:12:22 -14.278817 0.3742 BFGS: 147 09:12:22 -14.298029 0.3703 BFGS: 148 09:12:22 -14.316480 0.3657 BFGS: 149 09:12:22 -14.334224 0.3632 BFGS: 150 09:12:22 -14.351519 0.3678 BFGS: 151 09:12:22 -14.368182 0.3723 BFGS: 152 09:12:23 -14.384033 0.3766 BFGS: 153 09:12:23 -14.399586 0.3809 BFGS: 154 09:12:23 -14.415109 0.3854 BFGS: 155 09:12:23 -14.431075 0.3905 BFGS: 156 09:12:23 -14.448676 0.3980 BFGS: 157 09:12:23 -14.467426 0.4117 BFGS: 158 09:12:23 -14.481845 0.4180 BFGS: 159 09:12:23 -14.495424 0.4183 BFGS: 160 09:12:23 -14.505632 0.4146 BFGS: 161 09:12:23 -14.514050 0.4079 BFGS: 162 09:12:23 -14.521456 0.3983 BFGS: 163 09:12:23 -14.528723 0.3849 BFGS: 164 09:12:23 -14.537033 0.3662 BFGS: 165 09:12:23 -14.548021 0.3388 BFGS: 166 09:12:23 -14.565931 0.2925 BFGS: 167 09:12:24 -14.594484 0.2159 BFGS: 168 09:12:24 -14.615440 0.2061 BFGS: 169 09:12:24 -14.627776 0.2041 BFGS: 170 09:12:24 -14.637058 0.2041 BFGS: 171 09:12:24 -14.644223 0.1997 BFGS: 172 09:12:24 -14.650020 0.1926 BFGS: 173 09:12:24 -14.654913 0.1825 BFGS: 174 09:12:24 -14.659998 0.1697 BFGS: 175 09:12:24 -14.671524 0.1436 BFGS: 176 09:12:24 -14.683239 0.1248 BFGS: 177 09:12:24 -14.688748 0.1154 BFGS: 178 09:12:24 -14.692400 0.1208 BFGS: 179 09:12:24 -14.694145 0.1314 BFGS: 180 09:12:24 -14.694913 0.1343 BFGS: 181 09:12:24 -14.698556 0.1430 BFGS: 182 09:12:25 -14.703305 0.1439 BFGS: 183 09:12:25 -14.709957 0.1513 BFGS: 184 09:12:25 -14.714182 0.1738 BFGS: 185 09:12:25 -14.717615 0.1837 BFGS: 186 09:12:25 -14.720954 0.1871 BFGS: 187 09:12:25 -14.725920 0.1880 BFGS: 188 09:12:25 -14.732210 0.1866 BFGS: 189 09:12:25 -14.739650 0.1832 BFGS: 190 09:12:25 -14.748050 0.1776 BFGS: 191 09:12:25 -14.757251 0.1699 BFGS: 192 09:12:25 -14.767117 0.1599 BFGS: 193 09:12:25 -14.777510 0.1476 BFGS: 194 09:12:25 -14.788278 0.1409 BFGS: 195 09:12:25 -14.799243 0.1325 BFGS: 196 09:12:25 -14.810190 0.1218 BFGS: 197 09:12:26 -14.821259 0.1085 BFGS: 198 09:12:26 -14.832006 0.0986 BFGS: 199 09:12:26 -14.841184 0.0840 BFGS: 200 09:12:26 -14.848366 0.0678 BFGS: 201 09:12:26 -14.853729 0.0528 BFGS: 202 09:12:26 -14.857468 0.0430 BFGS: 203 09:12:26 -14.859799 0.0512 BFGS: 204 09:12:26 -14.861317 0.0661 BFGS: 205 09:12:26 -14.862043 0.0721 BFGS: 206 09:12:26 -14.862888 0.0714 BFGS: 207 09:12:26 -14.865073 0.0660 BFGS: 208 09:12:26 -14.866786 0.0677 BFGS: 209 09:12:26 -14.869503 0.0640 BFGS: 210 09:12:26 -14.871695 0.0553 BFGS: 211 09:12:26 -14.872961 0.0524 BFGS: 212 09:12:27 -14.873686 0.0547 BFGS: 213 09:12:27 -14.874106 0.0537 BFGS: 214 09:12:27 -14.875410 0.0492 BFGS: 215 09:12:27 -14.877306 0.0426 BFGS: 216 09:12:27 -14.879759 0.0344 BFGS: 217 09:12:27 -14.882628 0.0369 BFGS: 218 09:12:27 -14.885549 0.0367 BFGS: 219 09:12:27 -14.887360 0.0261 BFGS: 220 09:12:28 -14.887522 0.0196 BFGS: 221 09:12:28 -14.887584 0.0136 BFGS: 222 09:12:28 -14.887591 0.0131 BFGS: 223 09:12:28 -14.887672 0.0101 BFGS: 224 09:12:28 -14.887791 0.0093 BFGS: 225 09:12:28 -14.888042 0.0078 BFGS: 226 09:12:28 -14.888293 0.0075 BFGS: 227 09:12:29 -14.888420 0.0041 BFGS: 228 09:12:29 -14.888442 0.0026 BFGS: 229 09:12:29 -14.888443 0.0027 BFGS: 230 09:12:29 -14.888443 0.0027 BFGS: 231 09:12:29 -14.888444 0.0028 BFGS: 232 09:12:29 -14.888446 0.0028 BFGS: 233 09:12:29 -14.888451 0.0026 BFGS: 234 09:12:29 -14.888461 0.0022 BFGS: 235 09:12:29 -14.888476 0.0018 BFGS: 236 09:12:29 -14.888486 0.0010 BFGS: 237 09:12:29 -14.888490 0.0003 BFGS: 238 09:12:29 -14.888490 0.0000 BFGS: 239 09:12:29 -14.888490 0.0000 BFGS: 240 09:12:29 -14.888490 0.0000 BFGS: 241 09:12:30 -14.888490 0.0000 BFGS: 242 09:12:30 -14.888490 0.0000 BFGS: 243 09:12:30 -14.888490 0.0000 Minimization converged after 243 steps. Maximum force component: 9.70334256606843e-10 eV/Angstrom Maximum stress component: 2.090973401020509e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F', 'F'] basis = [[3.75000000e-01 2.50000000e-01 7.50000000e-01] [1.25000000e-01 7.50000000e-01 2.50000000e-01] [6.25000000e-01 7.50000000e-01 2.50000000e-01] [8.75000000e-01 2.50000000e-01 7.50000000e-01] [1.25000000e-01 2.50000000e-01 2.50000000e-01] [3.75000000e-01 7.50000000e-01 7.50000000e-01] [8.75000000e-01 7.50000000e-01 7.50000000e-01] [6.25000000e-01 2.50000000e-01 2.50000000e-01] [8.75000000e-01 5.00000000e-01 2.50000000e-01] [6.25000000e-01 5.00000000e-01 7.50000000e-01] [1.25000000e-01 1.00000000e+00 7.50000000e-01] [3.75000000e-01 6.84473015e-11 2.50000000e-01] [1.25000000e-01 5.00000000e-01 7.50000000e-01] [3.75000000e-01 5.00000000e-01 2.50000000e-01] [8.75000000e-01 6.84473010e-11 2.50000000e-01] [6.25000000e-01 1.00000000e+00 7.50000000e-01]] cellpar = Cell([[12.952069271299656, 3.195506948354324e-36, 0.0], [2.892516076300743e-35, 9.158496009340187, 0.0], [0.0, 0.0, 6.4760346364039005]]) forces = [[-7.20837450e-10 -1.77843481e-46 8.63694409e-10] [ 7.20837450e-10 1.12887179e-31 8.63694409e-10] [ 7.20837450e-10 1.12887179e-31 -8.63694409e-10] [-7.20837450e-10 -2.25774358e-31 -8.63694409e-10] [ 9.70334257e-10 2.39398801e-46 2.57091976e-10] [-9.70334257e-10 -1.12887179e-31 2.57091976e-10] [-9.70334257e-10 -2.39398801e-46 -2.57091976e-10] [ 9.70334257e-10 1.12887179e-31 -2.57091976e-10] [-3.88190197e-10 9.15402339e-10 7.26940383e-11] [ 3.88190197e-10 -9.15402339e-10 7.26940383e-11] [ 3.88190197e-10 9.15402339e-10 -7.26940383e-11] [-3.88190197e-10 -9.15402339e-10 -7.26940383e-11] [ 3.88190197e-10 -9.15402339e-10 -7.26940383e-11] [-3.88190197e-10 9.15402339e-10 -7.26940383e-11] [-3.88190197e-10 -9.15402339e-10 7.26940383e-11] [ 3.88190197e-10 9.15402339e-10 7.26940383e-11]] stress = [ 2.09097340e-11 -3.12272543e-12 1.80432572e-11 0.00000000e+00 0.00000000e+00 -7.09701773e-47] energy per atom = -0.9305306204965703 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3_oP16_62_c_cd, while relaxed is AB3_cF16_225_a_bc. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.