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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 10:20:30 -26.060473 5.115421 BFGS: 1 10:20:30 -27.175012 4.502970 BFGS: 2 10:20:30 -28.368699 4.733002 BFGS: 3 10:20:30 -29.447581 4.567361 BFGS: 4 10:20:30 -30.205836 3.973028 BFGS: 5 10:20:31 -30.655065 3.168510 BFGS: 6 10:20:31 -30.998279 2.926364 BFGS: 7 10:20:31 -31.345853 3.312819 BFGS: 8 10:20:31 -31.705655 3.461729 BFGS: 9 10:20:31 -32.073125 4.022552 BFGS: 10 10:20:31 -32.441682 4.544323 BFGS: 11 10:20:31 -32.812245 5.063493 BFGS: 12 10:20:31 -33.185027 5.594943 BFGS: 13 10:20:31 -33.559370 6.144910 BFGS: 14 10:20:31 -33.934438 6.716834 BFGS: 15 10:20:31 -34.309903 7.312628 BFGS: 16 10:20:31 -34.684833 7.938075 BFGS: 17 10:20:31 -35.059530 8.593474 BFGS: 18 10:20:41 -35.432548 9.278614 BFGS: 19 10:20:41 -35.803356 9.988073 BFGS: 20 10:20:41 -36.171199 10.732279 BFGS: 21 10:20:41 -36.534029 11.505692 BFGS: 22 10:20:41 -36.891873 12.306897 BFGS: 23 10:20:41 -37.244661 13.140938 BFGS: 24 10:20:41 -37.592120 13.998289 BFGS: 25 10:20:41 -37.934947 14.892390 BFGS: 26 10:20:41 -38.274525 15.798278 BFGS: 27 10:20:41 -38.612353 16.732795 BFGS: 28 10:20:41 -38.951335 17.687205 BFGS: 29 10:20:41 -39.293714 18.671288 BFGS: 30 10:20:41 -39.630041 19.699923 BFGS: 31 10:20:41 -39.947950 20.752359 BFGS: 32 10:20:41 -40.242023 21.834159 BFGS: 33 10:20:42 -40.523084 22.907479 BFGS: 34 10:20:42 -40.804960 23.995883 BFGS: 35 10:20:42 -41.090615 25.094689 BFGS: 36 10:20:42 -41.384081 26.845550 BFGS: 37 10:20:42 -41.681596 28.637860 BFGS: 38 10:20:42 -42.036905 30.951524 BFGS: 39 10:20:42 -42.592516 31.769071 BFGS: 40 10:20:42 -43.178824 35.146502 BFGS: 41 10:20:42 -44.695414 34.779063 BFGS: 42 10:20:42 -46.216621 39.414610 BFGS: 43 10:20:42 -47.752154 44.258604 BFGS: 44 10:20:42 -49.205473 49.008139 BFGS: 45 10:20:42 -50.583371 53.510274 BFGS: 46 10:20:42 -51.930913 57.871310 BFGS: 47 10:20:42 -53.267812 62.132412 BFGS: 48 10:20:42 -54.609799 66.329210 BFGS: 49 10:20:42 -55.947911 73.188307 BFGS: 50 10:20:42 -57.276792 80.427594 BFGS: 51 10:20:42 -58.580652 87.229909 BFGS: 52 10:20:42 -59.854529 93.517916 BFGS: 53 10:20:42 -61.110025 99.298732 BFGS: 54 10:20:42 -62.357078 104.570946 BFGS: 55 10:20:42 -63.613927 109.295786 BFGS: 56 10:20:42 -64.893818 113.367386 BFGS: 57 10:20:42 -66.235151 116.614902 BFGS: 58 10:20:42 -67.622965 118.789370 BFGS: 59 10:20:42 -69.133496 119.598048 BFGS: 60 10:20:42 -70.612927 118.870202 BFGS: 61 10:20:42 -72.178279 117.145867 BFGS: 62 10:20:42 -73.921825 114.249067 BFGS: 63 10:20:42 -75.790549 110.868291 BFGS: 64 10:20:42 -77.694839 113.715800 BFGS: 65 10:20:42 -79.596596 117.281794 BFGS: 66 10:20:42 -81.482498 120.668208 BFGS: 67 10:20:42 -83.345967 122.406186 BFGS: 68 10:20:42 -85.184309 123.902638 BFGS: 69 10:20:43 -87.008872 123.195184 BFGS: 70 10:20:43 -88.819903 122.739783 BFGS: 71 10:20:43 -90.631989 120.822778 BFGS: 72 10:20:43 -92.448587 118.466599 BFGS: 73 10:20:43 -94.216821 115.448375 BFGS: 74 10:20:43 -96.039689 111.414895 BFGS: 75 10:20:43 -97.654585 108.177532 BFGS: 76 10:20:43 -99.305090 103.602250 BFGS: 77 10:20:43 -101.051315 98.400363 BFGS: 78 10:20:43 -102.759297 93.024928 BFGS: 79 10:20:43 -104.471993 86.865079 BFGS: 80 10:20:43 -106.223188 80.770377 BFGS: 81 10:20:43 -107.967439 73.391874 BFGS: 82 10:20:43 -109.617256 67.812296 BFGS: 83 10:20:43 -111.195772 61.048905 BFGS: 84 10:20:43 -112.670806 56.331852 BFGS: 85 10:20:43 -114.112228 51.415354 BFGS: 86 10:20:43 -115.491113 47.741602 BFGS: 87 10:20:43 -116.864210 44.352484 BFGS: 88 10:20:43 -118.201163 41.621617 BFGS: 89 10:20:43 -119.553756 39.131684 BFGS: 90 10:20:43 -120.887156 36.969654 BFGS: 91 10:20:43 -122.236417 34.968985 BFGS: 92 10:20:43 -123.586343 33.138662 BFGS: 93 10:20:43 -124.904764 31.684729 BFGS: 94 10:20:43 -126.191139 30.748526 BFGS: 95 10:20:43 -127.454238 29.973157 BFGS: 96 10:20:43 -128.769223 29.376489 BFGS: 97 10:20:43 -130.116858 28.590863 BFGS: 98 10:20:43 -131.562967 28.876544 BFGS: 99 10:20:43 -133.131053 29.327808 BFGS: 100 10:20:43 -134.820315 30.093982 BFGS: 101 10:20:43 -136.665639 30.845422 BFGS: 102 10:20:43 -138.652465 31.914339 BFGS: 103 10:20:43 -140.820476 32.677955 BFGS: 104 10:20:43 -143.070553 34.180752 BFGS: 105 10:20:43 -145.585279 34.681251 BFGS: 106 10:20:43 -148.072242 37.042157 BFGS: 107 10:20:43 -150.311035 37.359892 BFGS: 108 10:20:43 -152.227060 38.757491 BFGS: 109 10:20:44 -153.832570 39.409131 BFGS: 110 10:20:44 -155.321328 40.167374 BFGS: 111 10:20:44 -156.789680 40.683554 BFGS: 112 10:20:44 -158.201356 41.211980 BFGS: 113 10:20:44 -159.689595 41.367639 BFGS: 114 10:20:44 -161.079613 41.695986 BFGS: 115 10:20:44 -162.642706 41.264766 BFGS: 116 10:20:44 -164.050939 41.195190 BFGS: 117 10:20:44 -165.633646 40.192699 BFGS: 118 10:20:44 -167.117684 39.241210 BFGS: 119 10:20:44 -168.583814 37.552047 BFGS: 120 10:20:44 -169.944005 35.753662 BFGS: 121 10:20:44 -171.211034 33.568860 BFGS: 122 10:20:44 -172.391004 31.381070 BFGS: 123 10:20:44 -173.500240 29.029225 BFGS: 124 10:20:44 -174.544328 26.773090 BFGS: 125 10:20:44 -175.534123 24.480133 BFGS: 126 10:20:44 -176.470725 22.320376 BFGS: 127 10:20:44 -177.364316 20.189858 BFGS: 128 10:20:44 -178.215262 18.191167 BFGS: 129 10:20:44 -179.030413 16.184911 BFGS: 130 10:20:44 -179.810169 14.282973 BFGS: 131 10:20:44 -180.561481 12.337951 BFGS: 132 10:20:44 -181.277092 10.435794 BFGS: 133 10:20:44 -181.963648 8.497480 BFGS: 134 10:20:44 -182.489837 6.962562 BFGS: 135 10:20:44 -182.948679 6.626234 BFGS: 136 10:20:44 -183.299133 6.807714 BFGS: 137 10:20:45 -183.615793 6.679355 BFGS: 138 10:20:45 -183.884838 6.723816 BFGS: 139 10:20:45 -184.143502 7.527729 BFGS: 140 10:20:45 -184.388116 9.244837 BFGS: 141 10:20:45 -184.636752 10.733325 BFGS: 142 10:20:45 -184.889684 12.267958 BFGS: 143 10:20:45 -185.157631 13.666066 BFGS: 144 10:20:45 -185.441182 15.128107 BFGS: 145 10:20:45 -185.747221 16.521980 BFGS: 146 10:20:45 -186.072098 17.947675 BFGS: 147 10:20:45 -186.420484 19.328429 BFGS: 148 10:20:45 -186.796027 20.713385 BFGS: 149 10:20:45 -187.195820 21.981649 BFGS: 150 10:20:45 -187.607510 23.051755 BFGS: 151 10:20:45 -188.049988 23.826789 BFGS: 152 10:20:45 -188.554987 24.313781 BFGS: 153 10:20:45 -189.180871 24.352528 BFGS: 154 10:20:45 -189.940500 23.978569 BFGS: 155 10:20:45 -190.769327 23.138173 BFGS: 156 10:20:45 -191.661263 21.818175 BFGS: 157 10:20:45 -192.594330 19.735500 BFGS: 158 10:20:45 -193.429477 16.528218 BFGS: 159 10:20:45 -194.087907 12.148444 BFGS: 160 10:20:45 -194.374306 10.097992 BFGS: 161 10:20:46 -194.541410 9.936495 BFGS: 162 10:20:46 -194.698266 10.097170 BFGS: 163 10:20:46 -194.838512 10.110830 BFGS: 164 10:20:46 -194.940595 9.827597 BFGS: 165 10:20:46 -194.986741 9.271705 BFGS: 166 10:20:46 -195.023498 8.554012 BFGS: 167 10:20:46 -195.082697 7.433813 BFGS: 168 10:20:46 -195.165687 5.997112 BFGS: 169 10:20:46 -195.227631 6.343637 BFGS: 170 10:20:46 -195.264180 6.477957 BFGS: 171 10:20:46 -195.305189 6.373076 BFGS: 172 10:20:46 -195.371239 5.909206 BFGS: 173 10:20:46 -195.445594 5.567908 BFGS: 174 10:20:46 -195.514385 5.595527 BFGS: 175 10:20:46 -195.582088 5.485948 BFGS: 176 10:20:46 -195.644410 5.313116 BFGS: 177 10:20:46 -195.701800 5.102675 BFGS: 178 10:20:46 -195.753873 4.909393 BFGS: 179 10:20:46 -195.802561 4.749950 BFGS: 180 10:20:46 -195.847744 4.634106 BFGS: 181 10:20:46 -195.889628 4.561267 BFGS: 182 10:20:46 -195.925968 4.523222 BFGS: 183 10:20:46 -195.948555 4.458549 BFGS: 184 10:20:46 -195.975795 4.333650 BFGS: 185 10:20:46 -195.995077 4.247881 BFGS: 186 10:20:46 -196.016093 4.032272 BFGS: 187 10:20:47 -196.034551 4.210657 BFGS: 188 10:20:47 -196.048000 3.839149 BFGS: 189 10:20:47 -196.060704 3.690513 BFGS: 190 10:20:47 -196.081681 3.299286 BFGS: 191 10:20:47 -196.105685 2.896657 BFGS: 192 10:20:47 -196.133928 2.885005 BFGS: 193 10:20:47 -196.165622 3.044449 BFGS: 194 10:20:47 -196.200394 3.152621 BFGS: 195 10:20:47 -196.236878 3.219629 BFGS: 196 10:20:47 -196.274231 3.248834 BFGS: 197 10:20:47 -196.312765 3.245775 BFGS: 198 10:20:47 -196.350925 3.214096 BFGS: 199 10:20:47 -196.389180 3.157362 BFGS: 200 10:20:47 -196.425634 3.084134 BFGS: 201 10:20:47 -196.461493 2.988207 BFGS: 202 10:20:47 -196.494659 2.875117 BFGS: 203 10:20:47 -196.527621 2.754963 BFGS: 204 10:20:47 -196.554822 2.631283 BFGS: 205 10:20:47 -196.584698 2.506958 BFGS: 206 10:20:47 -196.606254 2.451585 BFGS: 207 10:20:47 -196.627822 2.478245 BFGS: 208 10:20:47 -196.644846 2.597099 BFGS: 209 10:20:47 -196.659980 2.635351 BFGS: 210 10:20:47 -196.672190 2.705098 BFGS: 211 10:20:47 -196.683768 2.703294 BFGS: 212 10:20:47 -196.694081 2.773456 BFGS: 213 10:20:47 -196.705766 2.765894 BFGS: 214 10:20:47 -196.717691 2.830832 BFGS: 215 10:20:47 -196.732049 2.846507 BFGS: 216 10:20:47 -196.747907 2.896789 BFGS: 217 10:20:47 -196.766187 2.905079 BFGS: 218 10:20:47 -196.786005 2.927914 BFGS: 219 10:20:47 -196.808156 2.900250 BFGS: 220 10:20:47 -196.832010 2.990709 BFGS: 221 10:20:48 -196.858784 3.125334 BFGS: 222 10:20:48 -196.886216 3.333859 BFGS: 223 10:20:48 -196.917282 3.431304 BFGS: 224 10:20:48 -196.948816 3.679127 BFGS: 225 10:20:48 -196.983693 3.772492 BFGS: 226 10:20:48 -197.019233 3.988453 BFGS: 227 10:20:48 -197.058550 4.098643 BFGS: 228 10:20:48 -197.098998 4.312078 BFGS: 229 10:20:48 -197.143349 4.381458 BFGS: 230 10:20:48 -197.189098 4.581541 BFGS: 231 10:20:48 -197.240382 4.618384 BFGS: 232 10:20:48 -197.293122 4.740304 BFGS: 233 10:20:48 -197.353306 4.734980 BFGS: 234 10:20:48 -197.415545 4.606190 BFGS: 235 10:20:48 -197.492446 4.349040 BFGS: 236 10:20:48 -197.575760 3.745914 BFGS: 237 10:20:48 -197.697342 3.465835 BFGS: 238 10:20:48 -197.797915 2.346154 BFGS: 239 10:20:48 -197.869046 1.747830 BFGS: 240 10:20:48 -197.919085 1.308746 BFGS: 241 10:20:48 -197.947695 1.551798 BFGS: 242 10:20:48 -197.958027 2.325070 BFGS: 243 10:20:48 -197.961796 2.568576 BFGS: 244 10:20:48 -197.964693 2.373304 BFGS: 245 10:20:48 -197.977864 1.836992 BFGS: 246 10:20:48 -198.000583 1.653769 BFGS: 247 10:20:48 -198.060735 3.378329 BFGS: 248 10:20:48 -198.143529 4.889513 BFGS: 249 10:20:48 -198.232957 6.250422 BFGS: 250 10:20:48 -198.325538 7.550453 BFGS: 251 10:20:49 -198.418870 8.810237 BFGS: 252 10:20:49 -198.511358 10.002707 BFGS: 253 10:20:49 -198.601257 11.112195 BFGS: 254 10:20:49 -198.687969 12.137890 BFGS: 255 10:20:49 -198.771691 13.089054 BFGS: 256 10:20:49 -198.851254 13.925943 BFGS: 257 10:20:49 -198.928691 14.655182 BFGS: 258 10:20:49 -199.004259 15.278262 BFGS: 259 10:20:49 -199.082296 15.799562 BFGS: 260 10:20:49 -199.162794 16.195675 BFGS: 261 10:20:49 -199.255944 16.468016 BFGS: 262 10:20:49 -199.358319 16.620666 BFGS: 263 10:20:49 -199.475487 16.564909 BFGS: 264 10:20:49 -199.621784 16.407854 BFGS: 265 10:20:49 -199.782530 16.076103 BFGS: 266 10:20:49 -199.991106 15.535166 BFGS: 267 10:20:49 -200.236133 14.766342 BFGS: 268 10:20:49 -200.543482 13.715502 BFGS: 269 10:20:49 -200.900494 12.275165 BFGS: 270 10:20:49 -201.313297 10.416015 BFGS: 271 10:20:49 -201.735549 7.806043 BFGS: 272 10:20:49 -201.991128 5.974101 BFGS: 273 10:20:50 -202.149402 4.330106 BFGS: 274 10:20:50 -202.248527 3.752316 BFGS: 275 10:20:50 -202.325696 3.075087 BFGS: 276 10:20:50 -202.374837 2.881288 BFGS: 277 10:20:50 -202.412272 2.318499 BFGS: 278 10:20:50 -202.441007 2.099908 BFGS: 279 10:20:50 -202.469683 1.894712 BFGS: 280 10:20:50 -202.497751 1.820067 BFGS: 281 10:20:51 -202.526507 1.700378 BFGS: 282 10:20:51 -202.554110 1.756091 BFGS: 283 10:20:51 -202.580707 1.688047 BFGS: 284 10:20:51 -202.603977 1.812447 BFGS: 285 10:20:52 -202.623911 1.879036 BFGS: 286 10:20:52 -202.638015 2.099596 BFGS: 287 10:20:52 -202.644741 2.338794 BFGS: 288 10:20:52 -202.649435 2.425044 BFGS: 289 10:20:53 -202.662115 2.499472 BFGS: 290 10:20:53 -202.678799 2.493674 BFGS: 291 10:20:53 -202.700757 2.416234 BFGS: 292 10:20:53 -202.728194 2.279758 BFGS: 293 10:20:53 -202.759995 2.082290 BFGS: 294 10:20:53 -202.792164 1.843859 BFGS: 295 10:20:54 -202.823869 1.553713 BFGS: 296 10:20:54 -202.854236 1.218574 BFGS: 297 10:20:54 -202.881589 1.051335 BFGS: 298 10:20:54 -202.904886 0.991222 BFGS: 299 10:20:55 -202.920181 0.641839 BFGS: 300 10:20:55 -202.925727 0.418609 BFGS: 301 10:20:55 -202.929807 0.468023 BFGS: 302 10:20:55 -202.930554 0.394989 BFGS: 303 10:20:56 -202.930816 0.339760 BFGS: 304 10:20:56 -202.930940 0.335367 BFGS: 305 10:20:56 -202.931037 0.315183 BFGS: 306 10:20:57 -202.931083 0.325641 BFGS: 307 10:20:57 -202.931134 0.330172 BFGS: 308 10:20:57 -202.931175 0.342624 BFGS: 309 10:20:58 -202.931237 0.343904 BFGS: 310 10:20:58 -202.931281 0.350915 BFGS: 311 10:20:59 -202.931562 0.338457 BFGS: 312 10:20:59 -202.931933 0.325761 BFGS: 313 10:21:00 -202.932846 0.326339 BFGS: 314 10:21:00 -202.933971 0.325215 BFGS: 315 10:21:00 -202.935223 0.191276 BFGS: 316 10:21:01 -202.935607 0.053024 BFGS: 317 10:21:01 -202.935659 0.020987 BFGS: 318 10:21:02 -202.935666 0.011478 BFGS: 319 10:21:02 -202.935668 0.003868 BFGS: 320 10:21:02 -202.935669 0.001569 BFGS: 321 10:21:03 -202.935669 0.000478 BFGS: 322 10:21:03 -202.935669 0.000160 BFGS: 323 10:21:04 -202.935669 0.000054 BFGS: 324 10:21:04 -202.935669 0.000016 BFGS: 325 10:21:05 -202.935669 0.000004 BFGS: 326 10:21:05 -202.935669 0.000002 BFGS: 327 10:21:06 -202.935669 0.000000 BFGS: 328 10:21:07 -202.935669 0.000000 BFGS: 329 10:21:07 -202.935669 0.000000 BFGS: 330 10:21:08 -202.935669 0.000000 BFGS: 331 10:21:08 -202.935669 0.000000 BFGS: 332 10:21:09 -202.935669 0.000000 BFGS: 333 10:21:09 -202.935669 0.000000 Minimization converged after 333 steps. Maximum force component: 2.3173766270655803e-09 eV/Angstrom Maximum stress component: 2.78582198863168e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'I', 'I'] basis = [[0.80473635 0.97738939 0.79289548] [0.19526365 0.02261061 0.20710452] [0.74750693 0.61515091 0.8787396 ] [0.25249307 0.38484909 0.1212604 ] [0.70728755 0.83599637 0.43906868] [0.29271245 0.16400363 0.56093132] [0.73878377 0.34026317 0.39182435] [0.26121623 0.65973683 0.60817565]] cellpar = Cell([[6.952249264408405, -1.174330262312118, 1.8088034068160388], [2.7235913358414523, 3.756576341022172, 1.6964860040142347], [1.7109836978969875, -2.1934972916147015, 2.1102559324221035]]) forces = [[-4.98307793e-10 -9.55547764e-10 -4.23848703e-10] [ 4.98307793e-10 9.55547764e-10 4.23848703e-10] [ 1.71985193e-09 -2.31737663e-09 5.38954064e-10] [-1.71985193e-09 2.31737663e-09 -5.38954064e-10] [-1.26657711e-09 -1.99899128e-09 -1.79619437e-09] [ 1.26657711e-09 1.99899128e-09 1.79619437e-09] [-1.08285197e-09 9.99664233e-10 8.50524553e-10] [ 1.08285197e-09 -9.99664233e-10 -8.50524553e-10]] stress = [-9.71293475e-11 2.78582199e-10 -1.91615619e-10 -7.47791018e-11 -8.04675977e-12 4.46578479e-11] energy per atom = -25.366958603204704 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_aP8_2_3i_i, while relaxed is A3B_mC16_12_3i_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.