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 15:45:50 -32.226808 4.517046 BFGS: 1 15:45:50 -34.378824 4.059957 BFGS: 2 15:45:50 -35.865469 2.856123 BFGS: 3 15:45:50 -36.568872 1.079758 BFGS: 4 15:45:50 -36.609105 0.654288 BFGS: 5 15:45:50 -36.651827 0.775459 BFGS: 6 15:45:50 -36.747920 1.179116 BFGS: 7 15:45:50 -36.844403 1.542385 BFGS: 8 15:45:50 -36.943914 1.818634 BFGS: 9 15:45:50 -37.045430 2.056562 BFGS: 10 15:45:50 -37.152261 2.251755 BFGS: 11 15:45:50 -37.266204 2.410019 BFGS: 12 15:45:50 -37.388793 2.536021 BFGS: 13 15:45:50 -37.520795 2.635401 BFGS: 14 15:45:50 -37.662813 2.712479 BFGS: 15 15:45:50 -37.815410 2.771694 BFGS: 16 15:45:50 -37.978855 2.814520 BFGS: 17 15:45:50 -38.153280 2.844490 BFGS: 18 15:45:50 -38.339402 2.863007 BFGS: 19 15:45:51 -38.536759 2.872347 BFGS: 20 15:45:51 -38.745692 2.873733 BFGS: 21 15:45:51 -38.966586 2.868246 BFGS: 22 15:45:51 -39.199939 2.856766 BFGS: 23 15:45:51 -39.446642 2.839925 BFGS: 24 15:45:51 -39.707697 2.818327 BFGS: 25 15:45:51 -39.983796 2.792854 BFGS: 26 15:45:51 -40.275849 2.763712 BFGS: 27 15:45:51 -40.584824 2.731923 BFGS: 28 15:45:51 -40.910573 2.698205 BFGS: 29 15:45:51 -41.253574 2.662600 BFGS: 30 15:45:51 -41.614436 2.630570 BFGS: 31 15:45:51 -41.995121 2.596735 BFGS: 32 15:45:51 -42.396203 2.561485 BFGS: 33 15:45:51 -42.818998 2.528032 BFGS: 34 15:45:51 -43.265123 2.497191 BFGS: 35 15:45:51 -43.735867 2.469592 BFGS: 36 15:45:51 -44.233663 2.446269 BFGS: 37 15:45:51 -44.760157 2.562667 BFGS: 38 15:45:51 -45.317670 2.719313 BFGS: 39 15:45:51 -45.907809 2.887760 BFGS: 40 15:45:52 -46.533371 3.068850 BFGS: 41 15:45:52 -47.195180 3.261205 BFGS: 42 15:45:52 -47.895816 3.471881 BFGS: 43 15:45:52 -48.636101 3.692053 BFGS: 44 15:45:53 -49.418950 3.931994 BFGS: 45 15:45:53 -50.245221 4.176411 BFGS: 46 15:45:53 -51.117572 4.433336 BFGS: 47 15:45:53 -52.038385 4.708154 BFGS: 48 15:45:53 -53.007749 4.981730 BFGS: 49 15:45:53 -54.029474 5.260930 BFGS: 50 15:45:53 -55.104171 5.540163 BFGS: 51 15:45:53 -56.227968 5.806860 BFGS: 52 15:45:54 -57.394102 6.049607 BFGS: 53 15:45:54 -58.586036 6.247361 BFGS: 54 15:45:54 -59.773746 6.373879 BFGS: 55 15:45:54 -60.898611 6.405004 BFGS: 56 15:45:54 -61.916150 6.356627 BFGS: 57 15:45:54 -62.811347 6.265015 BFGS: 58 15:45:54 -63.612312 6.178192 BFGS: 59 15:45:54 -64.360128 6.111389 BFGS: 60 15:45:54 -65.083188 6.065387 BFGS: 61 15:45:54 -65.798414 6.030550 BFGS: 62 15:45:54 -66.512258 5.995694 BFGS: 63 15:45:54 -67.227049 5.957637 BFGS: 64 15:45:54 -67.942765 5.899845 BFGS: 65 15:45:54 -68.660019 5.826200 BFGS: 66 15:45:55 -69.378695 5.735621 BFGS: 67 15:45:55 -70.098389 5.626791 BFGS: 68 15:45:55 -70.818490 5.498350 BFGS: 69 15:45:55 -71.538133 5.348855 BFGS: 70 15:45:55 -72.256147 5.176796 BFGS: 71 15:45:55 -72.971551 5.491710 BFGS: 72 15:45:55 -73.682489 5.931418 BFGS: 73 15:45:55 -74.385828 6.334922 BFGS: 74 15:45:55 -75.079528 6.688548 BFGS: 75 15:45:55 -75.763361 6.974412 BFGS: 76 15:45:55 -76.434693 7.181939 BFGS: 77 15:45:55 -77.096065 7.300161 BFGS: 78 15:45:56 -77.750800 7.322716 BFGS: 79 15:45:56 -78.403172 7.247698 BFGS: 80 15:45:56 -79.053481 7.079491 BFGS: 81 15:45:56 -79.702059 6.825252 BFGS: 82 15:45:56 -80.347768 6.495481 BFGS: 83 15:45:56 -80.990039 6.108398 BFGS: 84 15:45:56 -81.626717 6.147726 BFGS: 85 15:45:56 -82.257595 6.127836 BFGS: 86 15:45:56 -82.881010 6.046735 BFGS: 87 15:45:56 -83.498233 5.893022 BFGS: 88 15:45:56 -84.109537 5.651557 BFGS: 89 15:45:57 -84.713847 5.315170 BFGS: 90 15:45:57 -85.310298 4.865763 BFGS: 91 15:45:57 -85.852222 4.334644 BFGS: 92 15:45:57 -86.332343 3.761951 BFGS: 93 15:45:57 -86.759110 3.172460 BFGS: 94 15:45:57 -87.144144 2.591241 BFGS: 95 15:45:57 -87.501082 2.444578 BFGS: 96 15:45:57 -87.842015 2.887758 BFGS: 97 15:45:58 -88.176918 3.340070 BFGS: 98 15:45:58 -88.512289 3.787285 BFGS: 99 15:45:58 -88.850559 4.222711 BFGS: 100 15:45:58 -89.200315 4.661787 BFGS: 101 15:45:58 -89.569809 5.076203 BFGS: 102 15:45:58 -89.970213 5.472729 BFGS: 103 15:45:58 -90.411754 5.840371 BFGS: 104 15:45:58 -90.905141 6.174564 BFGS: 105 15:45:59 -91.459574 6.474924 BFGS: 106 15:45:59 -92.080996 6.739915 BFGS: 107 15:45:59 -92.772847 6.971611 BFGS: 108 15:45:59 -93.534625 7.171651 BFGS: 109 15:45:59 -94.362918 7.342977 BFGS: 110 15:45:59 -95.249965 7.491906 BFGS: 111 15:45:59 -96.189155 7.621894 BFGS: 112 15:45:59 -97.173207 7.741275 BFGS: 113 15:46:00 -98.195998 7.849626 BFGS: 114 15:46:00 -99.253993 7.950522 BFGS: 115 15:46:00 -100.340080 8.047943 BFGS: 116 15:46:00 -101.451850 8.141945 BFGS: 117 15:46:00 -102.587366 8.233895 BFGS: 118 15:46:00 -103.744941 8.323660 BFGS: 119 15:46:01 -104.924287 8.411048 BFGS: 120 15:46:01 -106.125110 8.494585 BFGS: 121 15:46:01 -107.344584 8.574178 BFGS: 122 15:46:01 -108.584411 8.649575 BFGS: 123 15:46:01 -109.843619 8.717053 BFGS: 124 15:46:02 -111.123643 9.082928 BFGS: 125 15:46:02 -112.421997 9.515933 BFGS: 126 15:46:02 -113.737424 9.940043 BFGS: 127 15:46:02 -115.064391 10.335111 BFGS: 128 15:46:02 -116.406139 10.715082 BFGS: 129 15:46:02 -117.757786 11.068906 BFGS: 130 15:46:03 -119.116340 11.391457 BFGS: 131 15:46:03 -120.477907 11.675920 BFGS: 132 15:46:03 -121.838046 11.914789 BFGS: 133 15:46:03 -123.191706 12.099758 BFGS: 134 15:46:04 -124.533204 12.221763 BFGS: 135 15:46:04 -125.856077 12.275497 BFGS: 136 15:46:04 -127.140798 12.229218 BFGS: 137 15:46:04 -128.411719 12.123933 BFGS: 138 15:46:04 -129.671372 11.934848 BFGS: 139 15:46:04 -130.926132 11.663772 BFGS: 140 15:46:05 -132.177868 11.299493 BFGS: 141 15:46:05 -133.431482 10.835344 BFGS: 142 15:46:05 -134.691142 10.263464 BFGS: 143 15:46:05 -135.962056 9.591467 BFGS: 144 15:46:05 -137.243507 8.781497 BFGS: 145 15:46:05 -138.545082 7.865092 BFGS: 146 15:46:05 -139.850388 6.796236 BFGS: 147 15:46:05 -141.143330 5.559892 BFGS: 148 15:46:06 -142.332543 4.085572 BFGS: 149 15:46:06 -143.139663 2.697634 BFGS: 150 15:46:06 -143.527428 3.948820 BFGS: 151 15:46:06 -143.685437 4.957887 BFGS: 152 15:46:06 -143.815085 5.516153 BFGS: 153 15:46:06 -143.947658 5.897034 BFGS: 154 15:46:06 -144.083349 6.202983 BFGS: 155 15:46:06 -144.223510 6.467662 BFGS: 156 15:46:07 -144.365132 6.718910 BFGS: 157 15:46:07 -144.509033 6.959340 BFGS: 158 15:46:07 -144.654360 7.195949 BFGS: 159 15:46:07 -144.801090 7.431159 BFGS: 160 15:46:07 -144.947349 7.674757 BFGS: 161 15:46:07 -145.092929 7.925161 BFGS: 162 15:46:08 -145.237868 8.183245 BFGS: 163 15:46:08 -145.381750 8.448953 BFGS: 164 15:46:08 -145.524652 8.722769 BFGS: 165 15:46:08 -145.667183 9.002927 BFGS: 166 15:46:08 -145.808328 9.291738 BFGS: 167 15:46:09 -145.948169 9.587103 BFGS: 168 15:46:09 -146.086520 9.888039 BFGS: 169 15:46:09 -146.223301 10.194407 BFGS: 170 15:46:09 -146.358669 10.505846 BFGS: 171 15:46:10 -146.492116 10.841902 BFGS: 172 15:46:10 -146.624133 11.231618 BFGS: 173 15:46:10 -146.754073 11.643843 BFGS: 174 15:46:10 -146.882594 12.043288 BFGS: 175 15:46:10 -147.009353 12.468568 BFGS: 176 15:46:11 -147.134863 12.889369 BFGS: 177 15:46:11 -147.259108 13.317536 BFGS: 178 15:46:11 -147.382582 13.751768 BFGS: 179 15:46:11 -147.505701 14.188116 BFGS: 180 15:46:12 -147.628983 14.628495 BFGS: 181 15:46:12 -147.752079 15.079184 BFGS: 182 15:46:12 -147.876169 15.525855 BFGS: 183 15:46:12 -148.002735 15.968309 BFGS: 184 15:46:13 -148.130010 16.425464 BFGS: 185 15:46:13 -148.257424 16.868838 BFGS: 186 15:46:13 -148.388581 17.310023 BFGS: 187 15:46:13 -148.524334 17.738981 BFGS: 188 15:46:14 -148.663192 18.177290 BFGS: 189 15:46:14 -148.807674 18.586267 BFGS: 190 15:46:14 -148.957877 19.000443 BFGS: 191 15:46:14 -149.112498 19.400619 BFGS: 192 15:46:15 -149.273965 19.788339 BFGS: 193 15:46:15 -149.439726 20.170052 BFGS: 194 15:46:15 -149.612536 20.523312 BFGS: 195 15:46:16 -149.789624 20.876773 BFGS: 196 15:46:16 -149.972707 21.195285 BFGS: 197 15:46:16 -150.158511 21.516866 BFGS: 198 15:46:16 -150.349829 21.805564 BFGS: 199 15:46:16 -150.545099 22.100013 BFGS: 200 15:46:16 -150.740214 22.374894 BFGS: 201 15:46:17 -150.938820 22.655017 BFGS: 202 15:46:17 -151.140360 22.918694 BFGS: 203 15:46:17 -151.343222 23.193344 BFGS: 204 15:46:17 -151.544605 23.516882 BFGS: 205 15:46:17 -151.745837 23.907571 BFGS: 206 15:46:18 -151.948961 24.606084 BFGS: 207 15:46:18 -152.154429 25.326832 BFGS: 208 15:46:18 -152.360090 26.065578 BFGS: 209 15:46:18 -152.573845 26.818455 BFGS: 210 15:46:18 -152.793310 27.580808 BFGS: 211 15:46:18 -153.016670 28.356354 BFGS: 212 15:46:18 -153.241275 29.143806 BFGS: 213 15:46:19 -153.470284 29.950015 BFGS: 214 15:46:19 -153.705735 30.775488 BFGS: 215 15:46:19 -153.956733 31.619088 BFGS: 216 15:46:19 -154.222606 32.478568 BFGS: 217 15:46:19 -154.499601 33.345923 BFGS: 218 15:46:20 -154.791246 34.228102 BFGS: 219 15:46:20 -155.098235 35.119744 BFGS: 220 15:46:20 -155.425487 36.025101 BFGS: 221 15:46:20 -155.772749 36.931907 BFGS: 222 15:46:20 -156.140117 37.841273 BFGS: 223 15:46:21 -156.534708 38.765299 BFGS: 224 15:46:21 -156.952999 39.697098 BFGS: 225 15:46:21 -157.397895 40.617795 BFGS: 226 15:46:21 -157.873835 41.553000 BFGS: 227 15:46:22 -158.379873 42.477140 BFGS: 228 15:46:22 -158.918432 43.411703 BFGS: 229 15:46:22 -159.492025 44.329618 BFGS: 230 15:46:22 -160.105501 45.252246 BFGS: 231 15:46:22 -160.757197 46.145686 BFGS: 232 15:46:23 -161.451417 47.041966 BFGS: 233 15:46:23 -162.187195 47.920999 BFGS: 234 15:46:23 -162.968586 48.791228 BFGS: 235 15:46:24 -163.795887 49.647485 BFGS: 236 15:46:24 -164.672508 50.487719 BFGS: 237 15:46:24 -165.598102 51.288126 BFGS: 238 15:46:24 -166.580924 52.079243 BFGS: 239 15:46:25 -167.615985 52.841562 BFGS: 240 15:46:25 -168.706020 53.583850 BFGS: 241 15:46:25 -169.850730 54.288049 BFGS: 242 15:46:25 -171.051431 54.973026 BFGS: 243 15:46:26 -172.306077 55.632764 BFGS: 244 15:46:26 -173.613158 56.255789 BFGS: 245 15:46:26 -174.971281 56.857667 BFGS: 246 15:46:26 -176.374385 57.424129 BFGS: 247 15:46:27 -177.824207 57.966179 BFGS: 248 15:46:27 -179.308948 58.482524 BFGS: 249 15:46:27 -180.840647 58.984986 BFGS: 250 15:46:27 -182.379019 59.447666 BFGS: 251 15:46:27 -183.826120 59.851673 BFGS: 252 15:46:28 -185.553990 60.333401 BFGS: 253 15:46:28 -187.201803 60.716699 BFGS: 254 15:46:28 -188.875337 61.100573 BFGS: 255 15:46:28 -190.592910 61.411870 BFGS: 256 15:46:28 -192.361053 61.653434 BFGS: 257 15:46:28 -194.193312 61.790045 BFGS: 258 15:46:28 -196.101497 61.798474 BFGS: 259 15:46:28 -198.100864 61.629363 BFGS: 260 15:46:29 -200.206699 61.247445 BFGS: 261 15:46:29 -202.432412 60.615451 BFGS: 262 15:46:29 -204.795535 59.665829 BFGS: 263 15:46:29 -207.305608 58.395750 BFGS: 264 15:46:30 -209.982390 56.760597 BFGS: 265 15:46:30 -212.825549 54.792384 BFGS: 266 15:46:30 -215.833274 52.550404 BFGS: 267 15:46:30 -218.969335 50.181912 BFGS: 268 15:46:30 -222.119753 47.810491 BFGS: 269 15:46:30 -225.256469 45.421778 BFGS: 270 15:46:30 -228.353847 43.035561 BFGS: 271 15:46:30 -231.361559 40.641856 BFGS: 272 15:46:30 -234.218768 38.251479 BFGS: 273 15:46:31 -236.868948 35.795317 BFGS: 274 15:46:31 -239.265859 34.771637 BFGS: 275 15:46:32 -241.449329 34.923706 BFGS: 276 15:46:32 -243.657575 32.600807 BFGS: 277 15:46:32 -246.150809 26.056680 BFGS: 278 15:46:33 -248.557423 20.994535 BFGS: 279 15:46:33 -249.953998 18.362768 BFGS: 280 15:46:33 -250.767165 15.852435 BFGS: 281 15:46:34 -251.268289 13.469330 BFGS: 282 15:46:34 -251.696770 11.311987 BFGS: 283 15:46:34 -252.173865 9.345664 BFGS: 284 15:46:34 -252.694130 8.818582 BFGS: 285 15:46:35 -253.208088 9.412170 BFGS: 286 15:46:35 -253.671405 9.585060 BFGS: 287 15:46:35 -254.060810 9.463241 BFGS: 288 15:46:35 -254.373407 9.108470 BFGS: 289 15:46:36 -254.622655 8.646832 BFGS: 290 15:46:36 -254.834337 8.500423 BFGS: 291 15:46:36 -255.041514 9.174793 BFGS: 292 15:46:36 -255.286387 11.129437 BFGS: 293 15:46:37 -255.577820 12.845397 BFGS: 294 15:46:37 -255.917719 14.012030 BFGS: 295 15:46:37 -256.205449 13.782878 BFGS: 296 15:46:37 -256.491981 14.035102 BFGS: 297 15:46:37 -256.742330 14.583736 BFGS: 298 15:46:37 -256.995516 16.031214 BFGS: 299 15:46:37 -257.398971 16.118861 BFGS: 300 15:46:38 -258.301264 15.711590 BFGS: 301 15:46:38 -259.188576 15.255811 BFGS: 302 15:46:38 -259.987693 15.000718 BFGS: 303 15:46:38 -260.806957 14.972561 BFGS: 304 15:46:38 -261.566670 15.252019 BFGS: 305 15:46:38 -262.346993 15.488727 BFGS: 306 15:46:38 -263.396022 14.926098 BFGS: 307 15:46:39 -264.423836 15.191985 BFGS: 308 15:46:39 -265.597592 15.387958 BFGS: 309 15:46:39 -266.724735 15.451393 BFGS: 310 15:46:39 -267.708241 15.182102 BFGS: 311 15:46:39 -268.634677 14.313164 BFGS: 312 15:46:39 -269.902024 13.426455 BFGS: 313 15:46:39 -271.085443 13.969091 BFGS: 314 15:46:39 -272.154065 14.872895 BFGS: 315 15:46:39 -273.380058 15.601794 BFGS: 316 15:46:39 -274.738607 15.980269 BFGS: 317 15:46:40 -276.197298 16.667124 BFGS: 318 15:46:40 -277.723323 17.640277 BFGS: 319 15:46:40 -279.309765 18.097882 BFGS: 320 15:46:40 -280.846964 17.976869 BFGS: 321 15:46:40 -282.297874 17.180988 BFGS: 322 15:46:40 -283.676097 15.714399 BFGS: 323 15:46:40 -284.849397 14.341203 BFGS: 324 15:46:40 -285.907568 14.365382 BFGS: 325 15:46:40 -286.928271 14.317557 BFGS: 326 15:46:40 -287.943619 14.183846 BFGS: 327 15:46:40 -288.979270 14.030090 BFGS: 328 15:46:40 -290.031487 13.834294 BFGS: 329 15:46:41 -291.115514 13.682399 BFGS: 330 15:46:41 -292.215129 13.521824 BFGS: 331 15:46:41 -293.341908 13.369649 BFGS: 332 15:46:41 -294.480669 13.225400 BFGS: 333 15:46:41 -295.644929 13.035290 BFGS: 334 15:46:41 -296.813627 12.817668 BFGS: 335 15:46:41 -298.005598 12.561143 BFGS: 336 15:46:41 -299.195326 12.232061 BFGS: 337 15:46:41 -300.405738 11.831236 BFGS: 338 15:46:41 -301.612103 11.351103 BFGS: 339 15:46:41 -302.830016 10.706651 BFGS: 340 15:46:41 -304.041038 9.869344 BFGS: 341 15:46:42 -305.266025 8.841659 BFGS: 342 15:46:42 -306.476779 7.549946 BFGS: 343 15:46:42 -307.696001 7.649712 BFGS: 344 15:46:42 -308.904131 7.533421 BFGS: 345 15:46:42 -310.105774 7.284775 BFGS: 346 15:46:42 -311.283635 6.910529 BFGS: 347 15:46:42 -312.372673 8.111261 BFGS: 348 15:46:42 -313.463049 9.039194 BFGS: 349 15:46:42 -314.251387 9.614696 BFGS: 350 15:46:42 -314.961811 11.549376 BFGS: 351 15:46:42 -315.625617 12.662737 BFGS: 352 15:46:42 -316.968002 13.753775 BFGS: 353 15:46:43 -318.613661 12.886389 BFGS: 354 15:46:43 -320.509182 10.358249 BFGS: 355 15:46:43 -322.401545 6.361413 BFGS: 356 15:46:43 -322.963650 8.694663 BFGS: 357 15:46:43 -323.232313 7.390356 BFGS: 358 15:46:43 -323.389996 8.106862 BFGS: 359 15:46:43 -323.466976 8.751075 BFGS: 360 15:46:43 -323.505547 8.269587 BFGS: 361 15:46:43 -323.529538 7.564284 BFGS: 362 15:46:43 -323.550884 7.041059 BFGS: 363 15:46:44 -323.581731 6.637539 BFGS: 364 15:46:44 -323.606471 6.846189 BFGS: 365 15:46:44 -323.619022 7.432471 BFGS: 366 15:46:44 -323.624425 7.895741 BFGS: 367 15:46:44 -323.626917 8.220094 BFGS: 368 15:46:44 -323.627905 8.396237 BFGS: 369 15:46:44 -323.628291 8.529402 BFGS: 370 15:46:44 -323.628424 8.576216 BFGS: 371 15:46:44 -323.628547 8.644010 BFGS: 372 15:46:44 -323.628633 8.668642 BFGS: 373 15:46:44 -323.629108 8.757442 BFGS: 374 15:46:45 -323.630109 8.868703 BFGS: 375 15:46:45 -323.632974 9.066453 BFGS: 376 15:46:45 -323.640216 9.368635 BFGS: 377 15:46:45 -323.659345 9.851967 BFGS: 378 15:46:45 -323.708744 10.588263 BFGS: 379 15:46:45 -323.835584 11.661590 BFGS: 380 15:46:45 -324.149212 13.003808 BFGS: 381 15:46:45 -324.671063 13.652367 BFGS: 382 15:46:45 -325.328999 13.098811 BFGS: 383 15:46:45 -326.006552 11.374056 BFGS: 384 15:46:46 -326.683627 8.461129 BFGS: 385 15:46:46 -327.185287 5.484153 BFGS: 386 15:46:46 -327.556758 2.616144 BFGS: 387 15:46:46 -327.726959 0.242933 BFGS: 388 15:46:46 -327.729386 0.150817 BFGS: 389 15:46:46 -327.729719 0.039006 BFGS: 390 15:46:46 -327.729769 0.008114 BFGS: 391 15:46:46 -327.729770 0.000932 BFGS: 392 15:46:46 -327.729770 0.000289 BFGS: 393 15:46:46 -327.729770 0.000058 BFGS: 394 15:46:46 -327.729770 0.000008 BFGS: 395 15:46:47 -327.729770 0.000003 BFGS: 396 15:46:47 -327.729770 0.000001 BFGS: 397 15:46:47 -327.729770 0.000000 BFGS: 398 15:46:47 -327.729770 0.000000 BFGS: 399 15:46:47 -327.729770 0.000000 BFGS: 400 15:46:47 -327.729770 0.000000 BFGS: 401 15:46:47 -327.729770 0.000000 BFGS: 402 15:46:47 -327.729770 0.000000 Minimization converged after 402 steps. Maximum force component: 4.383146833984372e-09 eV/Angstrom Maximum stress component: 1.0036620198639713e-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([[3.68820393193601, 3.9224405325672245e-34, 0.0], [-2.6623441521779125e-34, 3.23222141294712, 0.0], [0.0, 0.0, 2.8229108996958927]]) forces = [[ 8.19022423e-10 -1.01990924e-29 -4.38314683e-09] [-8.19022423e-10 5.09954622e-29 -4.38314683e-09] [-8.19022423e-10 1.01990924e-29 4.38314683e-09] [ 8.19022423e-10 -3.05972773e-29 4.38314683e-09] [ 3.88524802e-09 -1.27488655e-29 3.60356620e-09] [-3.88524802e-09 -1.52986387e-29 3.60356620e-09] [-3.88524802e-09 1.01990924e-29 -3.60356620e-09] [ 3.88524802e-09 1.27488655e-29 -3.60356620e-09] [-9.55287867e-10 -6.87692451e-12 -1.01763456e-09] [ 9.55287867e-10 6.87692451e-12 -1.01763456e-09] [ 9.55287867e-10 -6.87692451e-12 1.01763456e-09] [-9.55287867e-10 6.87692451e-12 1.01763456e-09] [ 9.55287867e-10 6.87692451e-12 1.01763456e-09] [-9.55287867e-10 -6.87692451e-12 1.01763456e-09] [-9.55287867e-10 6.87692451e-12 -1.01763456e-09] [ 9.55287867e-10 -6.87692451e-12 -1.01763456e-09]] stress = [-3.59611433e-10 1.00366202e-09 1.57109227e-10 0.00000000e+00 0.00000000e+00 1.65433864e-32] energy per atom = -20.48311060805745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0