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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 09:12:25 -32.226808 4.5170 BFGS: 1 09:12:25 -34.378824 4.0600 BFGS: 2 09:12:25 -35.865469 2.8561 BFGS: 3 09:12:25 -36.568872 1.0798 BFGS: 4 09:12:25 -36.609105 0.6543 BFGS: 5 09:12:25 -36.651827 0.7755 BFGS: 6 09:12:25 -36.747920 1.1791 BFGS: 7 09:12:25 -36.844403 1.5424 BFGS: 8 09:12:25 -36.943914 1.8186 BFGS: 9 09:12:25 -37.045430 2.0566 BFGS: 10 09:12:25 -37.152261 2.2518 BFGS: 11 09:12:25 -37.266204 2.4100 BFGS: 12 09:12:25 -37.388793 2.5360 BFGS: 13 09:12:25 -37.520795 2.6354 BFGS: 14 09:12:25 -37.662813 2.7125 BFGS: 15 09:12:25 -37.815410 2.7717 BFGS: 16 09:12:25 -37.978855 2.8145 BFGS: 17 09:12:25 -38.153280 2.8445 BFGS: 18 09:12:25 -38.339402 2.8630 BFGS: 19 09:12:25 -38.536759 2.8723 BFGS: 20 09:12:25 -38.745692 2.8737 BFGS: 21 09:12:25 -38.966586 2.8682 BFGS: 22 09:12:25 -39.199939 2.8568 BFGS: 23 09:12:25 -39.446642 2.8399 BFGS: 24 09:12:25 -39.707697 2.8183 BFGS: 25 09:12:25 -39.983796 2.7929 BFGS: 26 09:12:25 -40.275849 2.7637 BFGS: 27 09:12:25 -40.584824 2.7319 BFGS: 28 09:12:25 -40.910573 2.6982 BFGS: 29 09:12:25 -41.253574 2.6626 BFGS: 30 09:12:25 -41.614436 2.6306 BFGS: 31 09:12:25 -41.995121 2.5967 BFGS: 32 09:12:25 -42.396203 2.5615 BFGS: 33 09:12:25 -42.818998 2.5280 BFGS: 34 09:12:25 -43.265123 2.4972 BFGS: 35 09:12:25 -43.735867 2.4696 BFGS: 36 09:12:25 -44.233663 2.4463 BFGS: 37 09:12:25 -44.760157 2.5627 BFGS: 38 09:12:25 -45.317670 2.7193 BFGS: 39 09:12:25 -45.907809 2.8878 BFGS: 40 09:12:25 -46.533371 3.0689 BFGS: 41 09:12:25 -47.195180 3.2612 BFGS: 42 09:12:25 -47.895816 3.4719 BFGS: 43 09:12:25 -48.636101 3.6921 BFGS: 44 09:12:25 -49.418950 3.9320 BFGS: 45 09:12:25 -50.245221 4.1764 BFGS: 46 09:12:25 -51.117572 4.4333 BFGS: 47 09:12:26 -52.038385 4.7082 BFGS: 48 09:12:26 -53.007749 4.9817 BFGS: 49 09:12:26 -54.029474 5.2609 BFGS: 50 09:12:26 -55.104171 5.5402 BFGS: 51 09:12:26 -56.227968 5.8069 BFGS: 52 09:12:26 -57.394102 6.0496 BFGS: 53 09:12:26 -58.586036 6.2474 BFGS: 54 09:12:26 -59.773746 6.3739 BFGS: 55 09:12:26 -60.898611 6.4050 BFGS: 56 09:12:26 -61.916150 6.3566 BFGS: 57 09:12:26 -62.811347 6.2650 BFGS: 58 09:12:26 -63.612312 6.1782 BFGS: 59 09:12:26 -64.360128 6.1114 BFGS: 60 09:12:26 -65.083188 6.0654 BFGS: 61 09:12:26 -65.798414 6.0306 BFGS: 62 09:12:26 -66.512258 5.9957 BFGS: 63 09:12:26 -67.227049 5.9576 BFGS: 64 09:12:26 -67.942765 5.8998 BFGS: 65 09:12:26 -68.660019 5.8262 BFGS: 66 09:12:26 -69.378695 5.7356 BFGS: 67 09:12:26 -70.098389 5.6268 BFGS: 68 09:12:26 -70.818490 5.4983 BFGS: 69 09:12:26 -71.538133 5.3489 BFGS: 70 09:12:26 -72.256147 5.1768 BFGS: 71 09:12:26 -72.971551 5.4917 BFGS: 72 09:12:26 -73.682489 5.9314 BFGS: 73 09:12:26 -74.385828 6.3349 BFGS: 74 09:12:26 -75.079528 6.6885 BFGS: 75 09:12:27 -75.763361 6.9744 BFGS: 76 09:12:27 -76.434693 7.1819 BFGS: 77 09:12:27 -77.096065 7.3002 BFGS: 78 09:12:27 -77.750800 7.3227 BFGS: 79 09:12:27 -78.403172 7.2477 BFGS: 80 09:12:27 -79.053481 7.0795 BFGS: 81 09:12:27 -79.702059 6.8253 BFGS: 82 09:12:27 -80.347768 6.4955 BFGS: 83 09:12:27 -80.990039 6.1084 BFGS: 84 09:12:27 -81.626717 6.1477 BFGS: 85 09:12:27 -82.257595 6.1278 BFGS: 86 09:12:27 -82.881010 6.0467 BFGS: 87 09:12:27 -83.498233 5.8930 BFGS: 88 09:12:27 -84.109537 5.6516 BFGS: 89 09:12:27 -84.713847 5.3152 BFGS: 90 09:12:27 -85.310298 4.8658 BFGS: 91 09:12:27 -85.852222 4.3346 BFGS: 92 09:12:27 -86.332343 3.7620 BFGS: 93 09:12:27 -86.759110 3.1725 BFGS: 94 09:12:27 -87.144144 2.5912 BFGS: 95 09:12:28 -87.501082 2.4446 BFGS: 96 09:12:28 -87.842015 2.8878 BFGS: 97 09:12:28 -88.176918 3.3401 BFGS: 98 09:12:28 -88.512289 3.7873 BFGS: 99 09:12:28 -88.850559 4.2227 BFGS: 100 09:12:28 -89.200315 4.6618 BFGS: 101 09:12:28 -89.569809 5.0762 BFGS: 102 09:12:28 -89.970213 5.4727 BFGS: 103 09:12:28 -90.411754 5.8404 BFGS: 104 09:12:28 -90.905141 6.1746 BFGS: 105 09:12:28 -91.459574 6.4749 BFGS: 106 09:12:28 -92.080996 6.7399 BFGS: 107 09:12:28 -92.772847 6.9716 BFGS: 108 09:12:28 -93.534625 7.1717 BFGS: 109 09:12:28 -94.362918 7.3430 BFGS: 110 09:12:29 -95.249965 7.4919 BFGS: 111 09:12:29 -96.189155 7.6219 BFGS: 112 09:12:29 -97.173207 7.7413 BFGS: 113 09:12:29 -98.195998 7.8496 BFGS: 114 09:12:29 -99.253993 7.9505 BFGS: 115 09:12:29 -100.340080 8.0479 BFGS: 116 09:12:29 -101.451850 8.1419 BFGS: 117 09:12:29 -102.587366 8.2339 BFGS: 118 09:12:29 -103.744941 8.3237 BFGS: 119 09:12:29 -104.924287 8.4110 BFGS: 120 09:12:30 -106.125110 8.4946 BFGS: 121 09:12:30 -107.344584 8.5742 BFGS: 122 09:12:30 -108.584411 8.6496 BFGS: 123 09:12:30 -109.843619 8.7171 BFGS: 124 09:12:30 -111.123643 9.0829 BFGS: 125 09:12:30 -112.421997 9.5159 BFGS: 126 09:12:30 -113.737424 9.9400 BFGS: 127 09:12:30 -115.064391 10.3351 BFGS: 128 09:12:31 -116.406139 10.7151 BFGS: 129 09:12:31 -117.757786 11.0689 BFGS: 130 09:12:31 -119.116340 11.3915 BFGS: 131 09:12:31 -120.477907 11.6759 BFGS: 132 09:12:31 -121.838046 11.9148 BFGS: 133 09:12:31 -123.191706 12.0998 BFGS: 134 09:12:31 -124.533204 12.2218 BFGS: 135 09:12:31 -125.856077 12.2755 BFGS: 136 09:12:31 -127.140798 12.2292 BFGS: 137 09:12:31 -128.411719 12.1239 BFGS: 138 09:12:31 -129.671372 11.9348 BFGS: 139 09:12:31 -130.926132 11.6638 BFGS: 140 09:12:31 -132.177868 11.2995 BFGS: 141 09:12:31 -133.431482 10.8353 BFGS: 142 09:12:32 -134.691142 10.2635 BFGS: 143 09:12:32 -135.962056 9.5915 BFGS: 144 09:12:32 -137.243507 8.7815 BFGS: 145 09:12:32 -138.545082 7.8651 BFGS: 146 09:12:32 -139.850388 6.7962 BFGS: 147 09:12:32 -141.143330 5.5599 BFGS: 148 09:12:32 -142.332543 4.0856 BFGS: 149 09:12:32 -143.139663 2.6976 BFGS: 150 09:12:32 -143.527428 3.9488 BFGS: 151 09:12:32 -143.685437 4.9579 BFGS: 152 09:12:32 -143.815085 5.5162 BFGS: 153 09:12:32 -143.947658 5.8970 BFGS: 154 09:12:32 -144.083349 6.2030 BFGS: 155 09:12:32 -144.223510 6.4677 BFGS: 156 09:12:32 -144.365132 6.7189 BFGS: 157 09:12:32 -144.509033 6.9593 BFGS: 158 09:12:32 -144.654360 7.1959 BFGS: 159 09:12:32 -144.801090 7.4312 BFGS: 160 09:12:32 -144.947349 7.6748 BFGS: 161 09:12:32 -145.092929 7.9252 BFGS: 162 09:12:32 -145.237868 8.1832 BFGS: 163 09:12:32 -145.381750 8.4490 BFGS: 164 09:12:33 -145.524652 8.7228 BFGS: 165 09:12:33 -145.667183 9.0029 BFGS: 166 09:12:33 -145.808328 9.2917 BFGS: 167 09:12:33 -145.948169 9.5871 BFGS: 168 09:12:33 -146.086520 9.8880 BFGS: 169 09:12:33 -146.223301 10.1944 BFGS: 170 09:12:33 -146.358669 10.5058 BFGS: 171 09:12:33 -146.492116 10.8419 BFGS: 172 09:12:33 -146.624133 11.2316 BFGS: 173 09:12:33 -146.754073 11.6438 BFGS: 174 09:12:33 -146.882594 12.0433 BFGS: 175 09:12:33 -147.009353 12.4686 BFGS: 176 09:12:33 -147.134863 12.8894 BFGS: 177 09:12:33 -147.259108 13.3175 BFGS: 178 09:12:33 -147.382582 13.7518 BFGS: 179 09:12:33 -147.505701 14.1881 BFGS: 180 09:12:33 -147.628983 14.6285 BFGS: 181 09:12:33 -147.752079 15.0792 BFGS: 182 09:12:33 -147.876169 15.5259 BFGS: 183 09:12:34 -148.002735 15.9683 BFGS: 184 09:12:34 -148.130010 16.4255 BFGS: 185 09:12:34 -148.257424 16.8688 BFGS: 186 09:12:34 -148.388581 17.3100 BFGS: 187 09:12:34 -148.524334 17.7390 BFGS: 188 09:12:34 -148.663192 18.1773 BFGS: 189 09:12:34 -148.807674 18.5863 BFGS: 190 09:12:34 -148.957877 19.0004 BFGS: 191 09:12:34 -149.112498 19.4006 BFGS: 192 09:12:34 -149.273965 19.7883 BFGS: 193 09:12:34 -149.439726 20.1701 BFGS: 194 09:12:34 -149.612536 20.5233 BFGS: 195 09:12:34 -149.789624 20.8768 BFGS: 196 09:12:34 -149.972707 21.1953 BFGS: 197 09:12:34 -150.158511 21.5169 BFGS: 198 09:12:34 -150.349829 21.8056 BFGS: 199 09:12:34 -150.545099 22.1000 BFGS: 200 09:12:35 -150.740214 22.3749 BFGS: 201 09:12:35 -150.938820 22.6550 BFGS: 202 09:12:35 -151.140360 22.9187 BFGS: 203 09:12:35 -151.343222 23.1933 BFGS: 204 09:12:35 -151.544605 23.5169 BFGS: 205 09:12:35 -151.745837 23.9076 BFGS: 206 09:12:35 -151.948961 24.6061 BFGS: 207 09:12:35 -152.154429 25.3268 BFGS: 208 09:12:35 -152.360090 26.0656 BFGS: 209 09:12:35 -152.573845 26.8185 BFGS: 210 09:12:35 -152.793310 27.5808 BFGS: 211 09:12:35 -153.016670 28.3564 BFGS: 212 09:12:36 -153.241275 29.1438 BFGS: 213 09:12:36 -153.470284 29.9500 BFGS: 214 09:12:36 -153.705735 30.7755 BFGS: 215 09:12:36 -153.956733 31.6191 BFGS: 216 09:12:36 -154.222606 32.4786 BFGS: 217 09:12:37 -154.499601 33.3459 BFGS: 218 09:12:37 -154.791246 34.2281 BFGS: 219 09:12:37 -155.098235 35.1197 BFGS: 220 09:12:37 -155.425487 36.0251 BFGS: 221 09:12:37 -155.772749 36.9319 BFGS: 222 09:12:37 -156.140117 37.8413 BFGS: 223 09:12:38 -156.534708 38.7653 BFGS: 224 09:12:38 -156.953000 39.6971 BFGS: 225 09:12:38 -157.397896 40.6178 BFGS: 226 09:12:38 -157.873836 41.5530 BFGS: 227 09:12:39 -158.379874 42.4771 BFGS: 228 09:12:39 -158.918434 43.4117 BFGS: 229 09:12:39 -159.492027 44.3296 BFGS: 230 09:12:39 -160.105503 45.2522 BFGS: 231 09:12:39 -160.757200 46.1457 BFGS: 232 09:12:40 -161.451421 47.0420 BFGS: 233 09:12:40 -162.187198 47.9210 BFGS: 234 09:12:40 -162.968590 48.7912 BFGS: 235 09:12:40 -163.795892 49.6475 BFGS: 236 09:12:40 -164.672513 50.4877 BFGS: 237 09:12:41 -165.598108 51.2881 BFGS: 238 09:12:41 -166.580931 52.0792 BFGS: 239 09:12:41 -167.615993 52.8416 BFGS: 240 09:12:41 -168.706029 53.5838 BFGS: 241 09:12:41 -169.850739 54.2880 BFGS: 242 09:12:42 -171.051442 54.9730 BFGS: 243 09:12:42 -172.306089 55.6327 BFGS: 244 09:12:42 -173.613171 56.2558 BFGS: 245 09:12:42 -174.971295 56.8576 BFGS: 246 09:12:42 -176.374400 57.4241 BFGS: 247 09:12:42 -177.824224 57.9662 BFGS: 248 09:12:42 -179.308966 58.4825 BFGS: 249 09:12:42 -180.840666 58.9850 BFGS: 250 09:12:43 -182.379039 59.4476 BFGS: 251 09:12:43 -183.826142 59.8516 BFGS: 252 09:12:43 -185.554015 60.3334 BFGS: 253 09:12:43 -187.201830 60.7167 BFGS: 254 09:12:43 -188.875365 61.1005 BFGS: 255 09:12:43 -190.592938 61.4118 BFGS: 256 09:12:43 -192.361082 61.6534 BFGS: 257 09:12:43 -194.193342 61.7900 BFGS: 258 09:12:43 -196.101527 61.7984 BFGS: 259 09:12:43 -198.100894 61.6293 BFGS: 260 09:12:43 -200.206730 61.2474 BFGS: 261 09:12:44 -202.432442 60.6154 BFGS: 262 09:12:44 -204.795566 59.6658 BFGS: 263 09:12:44 -207.305638 58.3957 BFGS: 264 09:12:44 -209.982419 56.7606 BFGS: 265 09:12:44 -212.825578 54.7923 BFGS: 266 09:12:44 -215.833302 52.5504 BFGS: 267 09:12:44 -218.969362 50.1819 BFGS: 268 09:12:44 -222.119781 47.8105 BFGS: 269 09:12:44 -225.256500 45.4217 BFGS: 270 09:12:44 -228.353879 43.0355 BFGS: 271 09:12:45 -231.361592 40.6418 BFGS: 272 09:12:45 -234.218801 38.2514 BFGS: 273 09:12:45 -236.868981 35.7953 BFGS: 274 09:12:45 -239.265889 34.7716 BFGS: 275 09:12:45 -241.449358 34.9237 BFGS: 276 09:12:45 -243.657601 32.6007 BFGS: 277 09:12:46 -246.150831 26.0566 BFGS: 278 09:12:46 -248.557437 20.9945 BFGS: 279 09:12:46 -249.954001 18.3627 BFGS: 280 09:12:46 -250.767160 15.8524 BFGS: 281 09:12:46 -251.268280 13.4693 BFGS: 282 09:12:46 -251.696759 11.3120 BFGS: 283 09:12:46 -252.173854 9.3457 BFGS: 284 09:12:46 -252.694119 8.8186 BFGS: 285 09:12:46 -253.208074 9.4122 BFGS: 286 09:12:46 -253.671388 9.5851 BFGS: 287 09:12:46 -254.060786 9.4632 BFGS: 288 09:12:47 -254.373376 9.1084 BFGS: 289 09:12:47 -254.622618 8.6468 BFGS: 290 09:12:47 -254.834297 8.5004 BFGS: 291 09:12:47 -255.041474 9.1748 BFGS: 292 09:12:47 -255.286348 11.1294 BFGS: 293 09:12:47 -255.577780 12.8454 BFGS: 294 09:12:47 -255.917677 14.0120 BFGS: 295 09:12:47 -256.205407 13.7829 BFGS: 296 09:12:47 -256.491930 14.0351 BFGS: 297 09:12:47 -256.742283 14.5837 BFGS: 298 09:12:47 -256.995468 16.0312 BFGS: 299 09:12:47 -257.398924 16.1189 BFGS: 300 09:12:48 -258.301210 15.7116 BFGS: 301 09:12:48 -259.188516 15.2559 BFGS: 302 09:12:48 -259.987628 15.0007 BFGS: 303 09:12:48 -260.806886 14.9726 BFGS: 304 09:12:48 -261.566593 15.2520 BFGS: 305 09:12:48 -262.346908 15.4887 BFGS: 306 09:12:48 -263.395921 14.9261 BFGS: 307 09:12:48 -264.423732 15.1919 BFGS: 308 09:12:48 -265.597488 15.3879 BFGS: 309 09:12:48 -266.724636 15.4513 BFGS: 310 09:12:49 -267.708143 15.1820 BFGS: 311 09:12:49 -268.634558 14.3131 BFGS: 312 09:12:49 -269.901863 13.4264 BFGS: 313 09:12:49 -271.085269 13.9689 BFGS: 314 09:12:49 -272.153864 14.8726 BFGS: 315 09:12:49 -273.379792 15.6014 BFGS: 316 09:12:49 -274.738255 15.9798 BFGS: 317 09:12:49 -276.196843 16.6666 BFGS: 318 09:12:49 -277.722755 17.6398 BFGS: 319 09:12:49 -279.309153 18.0975 BFGS: 320 09:12:49 -280.846304 17.9766 BFGS: 321 09:12:50 -282.297159 17.1809 BFGS: 322 09:12:50 -283.675304 15.7145 BFGS: 323 09:12:50 -284.848619 14.3403 BFGS: 324 09:12:50 -285.906758 14.3645 BFGS: 325 09:12:50 -286.927409 14.3167 BFGS: 326 09:12:50 -287.942700 14.1829 BFGS: 327 09:12:50 -288.978295 14.0291 BFGS: 328 09:12:50 -290.030456 13.8333 BFGS: 329 09:12:50 -291.114428 13.6814 BFGS: 330 09:12:51 -292.213986 13.5208 BFGS: 331 09:12:51 -293.340712 13.3686 BFGS: 332 09:12:51 -294.479413 13.2244 BFGS: 333 09:12:51 -295.643622 13.0343 BFGS: 334 09:12:51 -296.812262 12.8167 BFGS: 335 09:12:51 -298.004179 12.5603 BFGS: 336 09:12:51 -299.193856 12.2313 BFGS: 337 09:12:51 -300.404213 11.8306 BFGS: 338 09:12:51 -301.610531 11.3506 BFGS: 339 09:12:51 -302.828391 10.7063 BFGS: 340 09:12:52 -304.039372 9.8692 BFGS: 341 09:12:52 -305.264308 8.8418 BFGS: 342 09:12:52 -306.475021 7.5504 BFGS: 343 09:12:52 -307.694187 7.6484 BFGS: 344 09:12:52 -308.902268 7.5321 BFGS: 345 09:12:52 -310.103836 7.2836 BFGS: 346 09:12:52 -311.281595 6.9122 BFGS: 347 09:12:52 -312.370592 8.1127 BFGS: 348 09:12:52 -313.460994 9.0407 BFGS: 349 09:12:52 -314.249408 9.6162 BFGS: 350 09:12:52 -314.959873 11.5499 BFGS: 351 09:12:53 -315.623724 12.6640 BFGS: 352 09:12:53 -316.966172 13.7558 BFGS: 353 09:12:53 -318.612001 12.8887 BFGS: 354 09:12:53 -320.507718 10.3609 BFGS: 355 09:12:53 -322.400797 6.3585 BFGS: 356 09:12:53 -322.963681 8.6930 BFGS: 357 09:12:53 -323.232136 7.3903 BFGS: 358 09:12:53 -323.389911 8.1044 BFGS: 359 09:12:53 -323.466920 8.7519 BFGS: 360 09:12:53 -323.505478 8.2709 BFGS: 361 09:12:53 -323.529475 7.5652 BFGS: 362 09:12:54 -323.550783 7.0421 BFGS: 363 09:12:54 -323.581613 6.6376 BFGS: 364 09:12:54 -323.606352 6.8450 BFGS: 365 09:12:54 -323.618919 7.4312 BFGS: 366 09:12:54 -323.624325 7.8948 BFGS: 367 09:12:54 -323.626821 8.2193 BFGS: 368 09:12:55 -323.627810 8.3957 BFGS: 369 09:12:55 -323.628196 8.5288 BFGS: 370 09:12:55 -323.628330 8.5759 BFGS: 371 09:12:55 -323.628452 8.6436 BFGS: 372 09:12:55 -323.628536 8.6679 BFGS: 373 09:12:55 -323.629006 8.7563 BFGS: 374 09:12:55 -323.629994 8.8668 BFGS: 375 09:12:55 -323.632824 9.0635 BFGS: 376 09:12:56 -323.639978 9.3639 BFGS: 377 09:12:56 -323.658874 9.8446 BFGS: 378 09:12:56 -323.707676 10.5773 BFGS: 379 09:12:56 -323.833013 11.6463 BFGS: 380 09:12:56 -324.143149 12.9874 BFGS: 381 09:12:56 -324.663351 13.6521 BFGS: 382 09:12:56 -325.320849 13.1146 BFGS: 383 09:12:56 -325.997841 11.4041 BFGS: 384 09:12:56 -326.677182 8.4932 BFGS: 385 09:12:56 -327.180186 5.5147 BFGS: 386 09:12:56 -327.553532 2.6446 BFGS: 387 09:12:56 -327.726715 0.2646 BFGS: 388 09:12:57 -327.729383 0.1522 BFGS: 389 09:12:57 -327.729716 0.0376 BFGS: 390 09:12:57 -327.729769 0.0085 BFGS: 391 09:12:57 -327.729770 0.0009 BFGS: 392 09:12:57 -327.729770 0.0003 BFGS: 393 09:12:57 -327.729770 0.0001 BFGS: 394 09:12:57 -327.729770 0.0000 BFGS: 395 09:12:57 -327.729770 0.0000 BFGS: 396 09:12:57 -327.729770 0.0000 BFGS: 397 09:12:57 -327.729770 0.0000 BFGS: 398 09:12:57 -327.729770 0.0000 BFGS: 399 09:12:58 -327.729770 0.0000 BFGS: 400 09:12:58 -327.729770 0.0000 BFGS: 401 09:12:58 -327.729770 0.0000 BFGS: 402 09:12:58 -327.729770 0.0000 Minimization converged after 402 steps. Maximum force component: 4.3875602809549975e-09 eV/Angstrom Maximum stress component: 1.0097106328336329e-09 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 = [[0.32030284 0.25 0.36994395] [0.17969716 0.75 0.86994395] [0.67969716 0.75 0.63005605] [0.82030284 0.25 0.13005605] [0.17959765 0.25 0.86524901] [0.32040235 0.75 0.36524901] [0.82040235 0.75 0.13475099] [0.67959765 0.25 0.63475099] [0.54192015 0.58988336 0.14754543] [0.95807985 0.41011664 0.64754543] [0.45807985 0.08988336 0.85245457] [0.04192015 0.91011664 0.35245457] [0.45807985 0.41011664 0.85245457] [0.04192015 0.58988336 0.35245457] [0.54192015 0.91011664 0.14754543] [0.95807985 0.08988336 0.64754543]] cellpar = Cell([[3.6882039319360964, 1.0239041999608028e-34, 0.0], [6.138301654418991e-35, 3.232221412947192, 0.0], [0.0, 0.0, 2.8229108996957697]]) forces = [[ 8.97997178e-10 -1.22389109e-28 -4.38756028e-09] [-8.97997178e-10 -4.07963698e-29 -4.38756028e-09] [-8.97997178e-10 -1.22389109e-28 4.38756028e-09] [ 8.97997178e-10 4.07963698e-29 4.38756028e-09] [ 3.82392139e-09 4.07963698e-29 3.61152335e-09] [-3.82392139e-09 -1.06158153e-43 3.61152335e-09] [-3.82392139e-09 -4.07963698e-29 -3.61152335e-09] [ 3.82392139e-09 1.06158153e-43 -3.61152335e-09] [-9.73435869e-10 6.58997859e-11 -9.90034562e-10] [ 9.73435869e-10 -6.58997859e-11 -9.90034562e-10] [ 9.73435869e-10 6.58997859e-11 9.90034562e-10] [-9.73435869e-10 -6.58997859e-11 9.90034562e-10] [ 9.73435869e-10 -6.58997859e-11 9.90034562e-10] [-9.73435869e-10 6.58997859e-11 9.90034562e-10] [-9.73435869e-10 -6.58997859e-11 -9.90034562e-10] [ 9.73435869e-10 6.58997859e-11 -9.90034562e-10]] stress = [-3.57340052e-10 1.00971063e-09 1.49429210e-10 0.00000000e+00 0.00000000e+00 5.29388364e-31] energy per atom = -20.483110608057462 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0