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 11:25:38 -26.060473 5.115421 BFGS: 1 11:25:38 -27.175012 4.502970 BFGS: 2 11:25:38 -28.368699 4.733002 BFGS: 3 11:25:38 -29.447581 4.567361 BFGS: 4 11:25:38 -30.205836 3.973028 BFGS: 5 11:25:38 -30.655065 3.168510 BFGS: 6 11:25:38 -30.998279 2.926364 BFGS: 7 11:25:38 -31.345853 3.312819 BFGS: 8 11:25:38 -31.705655 3.461729 BFGS: 9 11:25:38 -32.073125 4.022552 BFGS: 10 11:25:38 -32.441682 4.544323 BFGS: 11 11:25:38 -32.812245 5.063493 BFGS: 12 11:25:38 -33.185027 5.594943 BFGS: 13 11:25:38 -33.559370 6.144910 BFGS: 14 11:25:38 -33.934438 6.716834 BFGS: 15 11:25:38 -34.309903 7.312628 BFGS: 16 11:25:38 -34.684833 7.938075 BFGS: 17 11:25:38 -35.059530 8.593474 BFGS: 18 11:25:38 -35.432548 9.278614 BFGS: 19 11:25:38 -35.803356 9.988073 BFGS: 20 11:25:38 -36.171199 10.732279 BFGS: 21 11:25:38 -36.534029 11.505692 BFGS: 22 11:25:39 -36.891873 12.306897 BFGS: 23 11:25:39 -37.244661 13.140938 BFGS: 24 11:25:39 -37.592120 13.998289 BFGS: 25 11:25:39 -37.934947 14.892390 BFGS: 26 11:25:39 -38.274525 15.798278 BFGS: 27 11:25:39 -38.612353 16.732795 BFGS: 28 11:25:39 -38.951335 17.687205 BFGS: 29 11:25:39 -39.293714 18.671288 BFGS: 30 11:25:39 -39.630041 19.699923 BFGS: 31 11:25:39 -39.947950 20.752359 BFGS: 32 11:25:39 -40.242023 21.834159 BFGS: 33 11:25:39 -40.523084 22.907479 BFGS: 34 11:25:39 -40.804960 23.995883 BFGS: 35 11:25:39 -41.090615 25.094689 BFGS: 36 11:25:39 -41.384081 26.845550 BFGS: 37 11:25:39 -41.681596 28.637860 BFGS: 38 11:25:39 -42.036905 30.951524 BFGS: 39 11:25:39 -42.592516 31.769071 BFGS: 40 11:25:39 -43.178824 35.146502 BFGS: 41 11:25:39 -44.695414 34.779063 BFGS: 42 11:25:39 -46.216621 39.414610 BFGS: 43 11:25:39 -47.752154 44.258604 BFGS: 44 11:25:39 -49.205473 49.008138 BFGS: 45 11:25:39 -50.583371 53.510274 BFGS: 46 11:25:39 -51.930913 57.871310 BFGS: 47 11:25:39 -53.267812 62.132412 BFGS: 48 11:25:39 -54.609799 66.329209 BFGS: 49 11:25:39 -55.947911 73.188307 BFGS: 50 11:25:39 -57.276792 80.427594 BFGS: 51 11:25:39 -58.580652 87.229909 BFGS: 52 11:25:39 -59.854529 93.517917 BFGS: 53 11:25:39 -61.110025 99.298733 BFGS: 54 11:25:39 -62.357079 104.570947 BFGS: 55 11:25:39 -63.613927 109.295786 BFGS: 56 11:25:39 -64.893818 113.367386 BFGS: 57 11:25:39 -66.235151 116.614903 BFGS: 58 11:25:39 -67.622965 118.789370 BFGS: 59 11:25:39 -69.133496 119.598049 BFGS: 60 11:25:39 -70.612927 118.870203 BFGS: 61 11:25:39 -72.178279 117.145868 BFGS: 62 11:25:39 -73.921825 114.249068 BFGS: 63 11:25:39 -75.790549 110.868292 BFGS: 64 11:25:39 -77.694839 113.715803 BFGS: 65 11:25:39 -79.596597 117.281797 BFGS: 66 11:25:39 -81.482499 120.668212 BFGS: 67 11:25:39 -83.345967 122.406189 BFGS: 68 11:25:39 -85.184309 123.902642 BFGS: 69 11:25:39 -87.008872 123.195186 BFGS: 70 11:25:39 -88.819904 122.739786 BFGS: 71 11:25:39 -90.631989 120.822781 BFGS: 72 11:25:40 -92.448587 118.466601 BFGS: 73 11:25:40 -94.216822 115.448377 BFGS: 74 11:25:40 -96.039691 111.414891 BFGS: 75 11:25:40 -97.654592 108.177525 BFGS: 76 11:25:40 -99.305094 103.602249 BFGS: 77 11:25:40 -101.051321 98.400342 BFGS: 78 11:25:40 -102.759305 93.024914 BFGS: 79 11:25:40 -104.472001 86.865044 BFGS: 80 11:25:40 -106.223197 80.770358 BFGS: 81 11:25:40 -107.967448 73.391847 BFGS: 82 11:25:40 -109.617264 67.812253 BFGS: 83 11:25:40 -111.195779 61.048905 BFGS: 84 11:25:40 -112.670813 56.331837 BFGS: 85 11:25:40 -114.112234 51.415360 BFGS: 86 11:25:40 -115.491118 47.741612 BFGS: 87 11:25:41 -116.864214 44.352497 BFGS: 88 11:25:41 -118.201166 41.621633 BFGS: 89 11:25:41 -119.553758 39.131699 BFGS: 90 11:25:41 -120.887157 36.969669 BFGS: 91 11:25:41 -122.236417 34.968999 BFGS: 92 11:25:41 -123.586342 33.138674 BFGS: 93 11:25:41 -124.904761 31.684749 BFGS: 94 11:25:41 -126.191130 30.748590 BFGS: 95 11:25:41 -127.454230 29.973262 BFGS: 96 11:25:41 -128.769224 29.376617 BFGS: 97 11:25:41 -130.116866 28.591015 BFGS: 98 11:25:41 -131.562984 28.876618 BFGS: 99 11:25:41 -133.131077 29.327904 BFGS: 100 11:25:41 -134.820347 30.094081 BFGS: 101 11:25:42 -136.665678 30.845524 BFGS: 102 11:25:42 -138.652509 31.914423 BFGS: 103 11:25:42 -140.820523 32.678027 BFGS: 104 11:25:42 -143.070605 34.180793 BFGS: 105 11:25:42 -145.585339 34.681262 BFGS: 106 11:25:42 -148.072309 37.042199 BFGS: 107 11:25:42 -150.311066 37.359892 BFGS: 108 11:25:42 -152.227061 38.757506 BFGS: 109 11:25:42 -153.832554 39.409157 BFGS: 110 11:25:42 -155.321301 40.167411 BFGS: 111 11:25:42 -156.789644 40.683604 BFGS: 112 11:25:43 -158.201313 41.212041 BFGS: 113 11:25:43 -159.689547 41.367715 BFGS: 114 11:25:43 -161.079562 41.696069 BFGS: 115 11:25:43 -162.642652 41.264863 BFGS: 116 11:25:43 -164.050885 41.195296 BFGS: 117 11:25:43 -165.633598 40.192797 BFGS: 118 11:25:43 -167.117640 39.241307 BFGS: 119 11:25:43 -168.583764 37.552130 BFGS: 120 11:25:43 -169.943948 35.753739 BFGS: 121 11:25:43 -171.210969 33.568924 BFGS: 122 11:25:43 -172.390932 31.381128 BFGS: 123 11:25:43 -173.500160 29.029272 BFGS: 124 11:25:43 -174.544240 26.773131 BFGS: 125 11:25:43 -175.534030 24.480164 BFGS: 126 11:25:43 -176.470628 22.320402 BFGS: 127 11:25:43 -177.364214 20.189879 BFGS: 128 11:25:43 -178.215158 18.191189 BFGS: 129 11:25:44 -179.030307 16.184936 BFGS: 130 11:25:44 -179.810062 14.283007 BFGS: 131 11:25:44 -180.561373 12.337999 BFGS: 132 11:25:44 -181.276985 10.435862 BFGS: 133 11:25:44 -181.963543 8.497568 BFGS: 134 11:25:44 -182.489739 6.962658 BFGS: 135 11:25:44 -182.948588 6.626344 BFGS: 136 11:25:44 -183.299050 6.807815 BFGS: 137 11:25:44 -183.615717 6.679449 BFGS: 138 11:25:44 -183.884767 6.723897 BFGS: 139 11:25:44 -184.143436 7.527237 BFGS: 140 11:25:44 -184.388052 9.244339 BFGS: 141 11:25:44 -184.636690 10.732811 BFGS: 142 11:25:44 -184.889621 12.267427 BFGS: 143 11:25:44 -185.157567 13.665509 BFGS: 144 11:25:44 -185.441115 15.127525 BFGS: 145 11:25:44 -185.747152 16.521370 BFGS: 146 11:25:44 -186.072027 17.947043 BFGS: 147 11:25:44 -186.420410 19.327778 BFGS: 148 11:25:45 -186.795950 20.712719 BFGS: 149 11:25:45 -187.195744 21.980990 BFGS: 150 11:25:45 -187.607435 23.054496 BFGS: 151 11:25:45 -188.050420 23.826462 BFGS: 152 11:25:45 -188.555026 24.313780 BFGS: 153 11:25:45 -189.181153 24.350959 BFGS: 154 11:25:45 -189.940777 23.978445 BFGS: 155 11:25:45 -190.769531 23.137081 BFGS: 156 11:25:45 -191.661348 21.817164 BFGS: 157 11:25:45 -192.594962 19.734113 BFGS: 158 11:25:45 -193.429157 16.525851 BFGS: 159 11:25:45 -194.087305 12.162340 BFGS: 160 11:25:45 -194.373162 10.080838 BFGS: 161 11:25:45 -194.535645 9.908718 BFGS: 162 11:25:45 -194.698184 10.107304 BFGS: 163 11:25:45 -194.840305 10.147844 BFGS: 164 11:25:45 -194.940863 9.847604 BFGS: 165 11:25:45 -194.986259 9.275235 BFGS: 166 11:25:45 -195.023518 8.548316 BFGS: 167 11:25:45 -195.086437 7.315896 BFGS: 168 11:25:45 -195.165081 5.985950 BFGS: 169 11:25:45 -195.227325 6.288391 BFGS: 170 11:25:46 -195.263974 6.468941 BFGS: 171 11:25:46 -195.304790 6.405396 BFGS: 172 11:25:46 -195.371112 5.982481 BFGS: 173 11:25:46 -195.444127 5.547799 BFGS: 174 11:25:46 -195.512779 5.581422 BFGS: 175 11:25:46 -195.580050 5.469529 BFGS: 176 11:25:46 -195.642552 5.306707 BFGS: 177 11:25:46 -195.699912 5.097156 BFGS: 178 11:25:46 -195.752252 4.915773 BFGS: 179 11:25:46 -195.801345 4.758042 BFGS: 180 11:25:46 -195.846526 4.641569 BFGS: 181 11:25:46 -195.888904 4.577581 BFGS: 182 11:25:46 -195.924941 4.528232 BFGS: 183 11:25:46 -195.947520 4.493100 BFGS: 184 11:25:46 -195.973389 4.302950 BFGS: 185 11:25:46 -195.992931 4.289227 BFGS: 186 11:25:46 -196.014070 4.112058 BFGS: 187 11:25:46 -196.035683 4.201156 BFGS: 188 11:25:46 -196.046869 3.805808 BFGS: 189 11:25:46 -196.060786 3.620685 BFGS: 190 11:25:46 -196.082224 3.261382 BFGS: 191 11:25:46 -196.107106 2.878096 BFGS: 192 11:25:47 -196.136281 2.911850 BFGS: 193 11:25:47 -196.168915 3.065363 BFGS: 194 11:25:47 -196.204683 3.166534 BFGS: 195 11:25:47 -196.241677 3.220579 BFGS: 196 11:25:47 -196.280235 3.246856 BFGS: 197 11:25:47 -196.319297 3.236699 BFGS: 198 11:25:47 -196.358557 3.199056 BFGS: 199 11:25:47 -196.396881 3.135413 BFGS: 200 11:25:47 -196.434499 3.056854 BFGS: 201 11:25:47 -196.469482 2.953108 BFGS: 202 11:25:47 -196.505099 2.839680 BFGS: 203 11:25:47 -196.534518 2.713138 BFGS: 204 11:25:47 -196.566850 2.584393 BFGS: 205 11:25:47 -196.591787 2.451687 BFGS: 206 11:25:47 -196.617097 2.473764 BFGS: 207 11:25:47 -196.637283 2.610481 BFGS: 208 11:25:47 -196.656077 2.642655 BFGS: 209 11:25:47 -196.671264 2.730911 BFGS: 210 11:25:47 -196.685102 2.745572 BFGS: 211 11:25:47 -196.697330 2.798976 BFGS: 212 11:25:47 -196.709530 2.800450 BFGS: 213 11:25:47 -196.721764 2.858766 BFGS: 214 11:25:47 -196.735912 2.824310 BFGS: 215 11:25:47 -196.750537 2.915459 BFGS: 216 11:25:48 -196.768203 2.872817 BFGS: 217 11:25:48 -196.786448 2.931193 BFGS: 218 11:25:48 -196.807778 2.883999 BFGS: 219 11:25:48 -196.830514 2.886480 BFGS: 220 11:25:48 -196.856230 3.041931 BFGS: 221 11:25:48 -196.883601 3.200377 BFGS: 222 11:25:48 -196.913594 3.376800 BFGS: 223 11:25:48 -196.945789 3.538696 BFGS: 224 11:25:48 -196.980529 3.725286 BFGS: 225 11:25:48 -197.016991 3.859647 BFGS: 226 11:25:48 -197.055975 4.064384 BFGS: 227 11:25:48 -197.096741 4.193598 BFGS: 228 11:25:48 -197.140221 4.381873 BFGS: 229 11:25:48 -197.185664 4.502469 BFGS: 230 11:25:48 -197.234671 4.649617 BFGS: 231 11:25:48 -197.286294 4.733833 BFGS: 232 11:25:48 -197.342784 4.829793 BFGS: 233 11:25:48 -197.402221 4.748678 BFGS: 234 11:25:48 -197.472532 4.451817 BFGS: 235 11:25:48 -197.546585 4.310578 BFGS: 236 11:25:48 -197.655577 3.460106 BFGS: 237 11:25:48 -197.746010 2.672703 BFGS: 238 11:25:48 -197.832976 1.895057 BFGS: 239 11:25:49 -197.892368 1.534704 BFGS: 240 11:25:49 -197.931030 1.402420 BFGS: 241 11:25:49 -197.950120 2.197173 BFGS: 242 11:25:49 -197.953135 2.464562 BFGS: 243 11:25:49 -197.956181 2.560590 BFGS: 244 11:25:49 -197.969381 2.691270 BFGS: 245 11:25:49 -197.994717 2.753581 BFGS: 246 11:25:49 -198.066076 2.981004 BFGS: 247 11:25:49 -198.151468 3.677546 BFGS: 248 11:25:49 -198.246646 4.465973 BFGS: 249 11:25:49 -198.347840 5.133594 BFGS: 250 11:25:49 -198.451485 5.682131 BFGS: 251 11:25:49 -198.556702 6.116802 BFGS: 252 11:25:49 -198.662240 6.433411 BFGS: 253 11:25:49 -198.771800 6.664412 BFGS: 254 11:25:49 -198.887487 6.821522 BFGS: 255 11:25:49 -199.021699 7.073736 BFGS: 256 11:25:49 -199.172183 7.454475 BFGS: 257 11:25:49 -199.351109 8.476463 BFGS: 258 11:25:49 -199.547468 8.072802 BFGS: 259 11:25:49 -199.789415 9.193550 BFGS: 260 11:25:50 -200.083598 8.577134 BFGS: 261 11:25:50 -200.405447 8.657535 BFGS: 262 11:25:50 -200.796225 7.767422 BFGS: 263 11:25:50 -201.250230 6.691898 BFGS: 264 11:25:50 -201.698286 6.053749 BFGS: 265 11:25:50 -201.957421 6.497881 BFGS: 266 11:25:50 -202.156043 5.645190 BFGS: 267 11:25:50 -202.269065 4.169365 BFGS: 268 11:25:50 -202.331402 3.246641 BFGS: 269 11:25:50 -202.350796 3.096876 BFGS: 270 11:25:50 -202.363847 2.755497 BFGS: 271 11:25:50 -202.376819 2.517922 BFGS: 272 11:25:50 -202.395419 2.326606 BFGS: 273 11:25:50 -202.413299 2.463660 BFGS: 274 11:25:50 -202.432072 2.698099 BFGS: 275 11:25:50 -202.451215 2.829023 BFGS: 276 11:25:50 -202.470561 2.892894 BFGS: 277 11:25:50 -202.489821 2.871127 BFGS: 278 11:25:50 -202.507646 2.743039 BFGS: 279 11:25:51 -202.527886 2.572665 BFGS: 280 11:25:51 -202.554388 2.372242 BFGS: 281 11:25:51 -202.588744 2.382320 BFGS: 282 11:25:51 -202.626940 2.487795 BFGS: 283 11:25:51 -202.667934 2.457402 BFGS: 284 11:25:51 -202.709760 2.285683 BFGS: 285 11:25:51 -202.751635 2.137809 BFGS: 286 11:25:51 -202.790834 1.935709 BFGS: 287 11:25:51 -202.827019 1.818103 BFGS: 288 11:25:51 -202.857031 1.457770 BFGS: 289 11:25:51 -202.880740 1.056287 BFGS: 290 11:25:51 -202.891719 0.887134 BFGS: 291 11:25:51 -202.894164 1.036917 BFGS: 292 11:25:51 -202.896308 1.107842 BFGS: 293 11:25:51 -202.897189 1.061273 BFGS: 294 11:25:51 -202.897650 0.993242 BFGS: 295 11:25:51 -202.898043 0.940669 BFGS: 296 11:25:51 -202.898340 0.938358 BFGS: 297 11:25:51 -202.898998 0.874274 BFGS: 298 11:25:51 -202.899413 0.889677 BFGS: 299 11:25:52 -202.900609 0.893155 BFGS: 300 11:25:52 -202.904475 0.887096 BFGS: 301 11:25:52 -202.910823 0.820409 BFGS: 302 11:25:52 -202.921148 0.792833 BFGS: 303 11:25:52 -202.931021 0.491541 BFGS: 304 11:25:52 -202.934645 0.276290 BFGS: 305 11:25:52 -202.935549 0.094856 BFGS: 306 11:25:52 -202.935643 0.044090 BFGS: 307 11:25:52 -202.935661 0.029072 BFGS: 308 11:25:52 -202.935666 0.016429 BFGS: 309 11:25:52 -202.935668 0.004519 BFGS: 310 11:25:52 -202.935669 0.002969 BFGS: 311 11:25:52 -202.935669 0.001122 BFGS: 312 11:25:52 -202.935669 0.000774 BFGS: 313 11:25:52 -202.935669 0.000303 BFGS: 314 11:25:52 -202.935669 0.000079 BFGS: 315 11:25:52 -202.935669 0.000012 BFGS: 316 11:25:52 -202.935669 0.000004 BFGS: 317 11:25:52 -202.935669 0.000001 BFGS: 318 11:25:53 -202.935669 0.000000 BFGS: 319 11:25:53 -202.935669 0.000000 BFGS: 320 11:25:53 -202.935669 0.000000 Minimization converged after 320 steps. Maximum force component: 6.613441392395659e-09 eV/Angstrom Maximum stress component: 4.90971726144978e-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([[6.983079505725079, -1.1154307610750827, 1.725400242791561], [2.8056262347586727, 3.8441580837096088, 1.326193948670892], [1.740620925523483, -2.041408761617198, 2.2349417766388915]]) forces = [[-2.30154429e-09 5.64492207e-09 4.62526160e-10] [ 2.30154429e-09 -5.64492207e-09 -4.62526160e-10] [-3.00381747e-09 -4.81381012e-09 1.78363209e-09] [ 3.00381747e-09 4.81381012e-09 -1.78363209e-09] [ 1.15843388e-09 6.61344139e-09 6.27620291e-09] [-1.15843388e-09 -6.61344139e-09 -6.27620291e-09] [-3.42696591e-09 -3.48401545e-09 -5.34334587e-09] [ 3.42696591e-09 3.48401545e-09 5.34334587e-09]] stress = [-9.11507936e-11 -4.90971726e-10 7.91520046e-11 2.66704146e-11 -3.14281791e-10 -2.13690178e-10] energy per atom = -25.36695860320473 =============================================== 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.