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 11:43:55 -32.226808 4.517046 BFGS: 1 11:43:55 -34.378824 4.059957 BFGS: 2 11:43:55 -35.865469 2.856123 BFGS: 3 11:43:55 -36.568872 1.079758 BFGS: 4 11:43:55 -36.609105 0.654288 BFGS: 5 11:43:55 -36.651827 0.775459 BFGS: 6 11:43:55 -36.747920 1.179116 BFGS: 7 11:43:55 -36.844403 1.542385 BFGS: 8 11:43:55 -36.943914 1.818634 BFGS: 9 11:43:55 -37.045430 2.056562 BFGS: 10 11:43:55 -37.152261 2.251755 BFGS: 11 11:43:55 -37.266204 2.410019 BFGS: 12 11:43:55 -37.388793 2.536021 BFGS: 13 11:43:55 -37.520795 2.635401 BFGS: 14 11:43:55 -37.662813 2.712479 BFGS: 15 11:43:55 -37.815410 2.771694 BFGS: 16 11:43:55 -37.978855 2.814520 BFGS: 17 11:43:55 -38.153280 2.844490 BFGS: 18 11:43:55 -38.339402 2.863007 BFGS: 19 11:43:55 -38.536759 2.872347 BFGS: 20 11:43:55 -38.745692 2.873733 BFGS: 21 11:43:56 -38.966586 2.868246 BFGS: 22 11:43:56 -39.199939 2.856766 BFGS: 23 11:43:56 -39.446642 2.839925 BFGS: 24 11:43:56 -39.707697 2.818327 BFGS: 25 11:43:56 -39.983796 2.792854 BFGS: 26 11:43:56 -40.275849 2.763712 BFGS: 27 11:43:56 -40.584824 2.731923 BFGS: 28 11:43:56 -40.910573 2.698205 BFGS: 29 11:43:56 -41.253574 2.662600 BFGS: 30 11:43:56 -41.614436 2.630570 BFGS: 31 11:43:56 -41.995121 2.596735 BFGS: 32 11:43:56 -42.396203 2.561485 BFGS: 33 11:43:56 -42.818998 2.528032 BFGS: 34 11:43:56 -43.265123 2.497191 BFGS: 35 11:43:56 -43.735867 2.469592 BFGS: 36 11:43:56 -44.233663 2.446269 BFGS: 37 11:43:56 -44.760157 2.562667 BFGS: 38 11:43:56 -45.317670 2.719313 BFGS: 39 11:43:56 -45.907809 2.887760 BFGS: 40 11:43:56 -46.533371 3.068850 BFGS: 41 11:43:56 -47.195180 3.261205 BFGS: 42 11:43:56 -47.895816 3.471881 BFGS: 43 11:43:56 -48.636101 3.692053 BFGS: 44 11:43:56 -49.418950 3.931994 BFGS: 45 11:43:56 -50.245221 4.176411 BFGS: 46 11:43:56 -51.117572 4.433336 BFGS: 47 11:43:56 -52.038385 4.708154 BFGS: 48 11:43:56 -53.007749 4.981730 BFGS: 49 11:43:56 -54.029474 5.260930 BFGS: 50 11:43:56 -55.104171 5.540163 BFGS: 51 11:43:56 -56.227968 5.806860 BFGS: 52 11:43:56 -57.394102 6.049607 BFGS: 53 11:43:56 -58.586036 6.247361 BFGS: 54 11:43:56 -59.773746 6.373879 BFGS: 55 11:43:56 -60.898611 6.405004 BFGS: 56 11:43:56 -61.916150 6.356627 BFGS: 57 11:43:56 -62.811347 6.265015 BFGS: 58 11:43:56 -63.612312 6.178192 BFGS: 59 11:43:56 -64.360128 6.111389 BFGS: 60 11:43:56 -65.083188 6.065387 BFGS: 61 11:43:57 -65.798414 6.030550 BFGS: 62 11:43:57 -66.512258 5.995694 BFGS: 63 11:43:57 -67.227049 5.957637 BFGS: 64 11:43:57 -67.942765 5.899845 BFGS: 65 11:43:57 -68.660019 5.826200 BFGS: 66 11:43:57 -69.378695 5.735621 BFGS: 67 11:43:57 -70.098389 5.626791 BFGS: 68 11:43:57 -70.818490 5.498350 BFGS: 69 11:43:57 -71.538133 5.348855 BFGS: 70 11:43:57 -72.256147 5.176796 BFGS: 71 11:43:57 -72.971551 5.491710 BFGS: 72 11:43:57 -73.682489 5.931418 BFGS: 73 11:43:57 -74.385828 6.334922 BFGS: 74 11:43:57 -75.079528 6.688548 BFGS: 75 11:43:57 -75.763361 6.974412 BFGS: 76 11:43:57 -76.434693 7.181939 BFGS: 77 11:43:57 -77.096065 7.300161 BFGS: 78 11:43:57 -77.750800 7.322716 BFGS: 79 11:43:57 -78.403172 7.247698 BFGS: 80 11:43:57 -79.053481 7.079491 BFGS: 81 11:43:57 -79.702059 6.825252 BFGS: 82 11:43:57 -80.347768 6.495481 BFGS: 83 11:43:57 -80.990039 6.108398 BFGS: 84 11:43:57 -81.626717 6.147726 BFGS: 85 11:43:57 -82.257595 6.127836 BFGS: 86 11:43:57 -82.881010 6.046735 BFGS: 87 11:43:57 -83.498233 5.893022 BFGS: 88 11:43:57 -84.109537 5.651557 BFGS: 89 11:43:57 -84.713847 5.315170 BFGS: 90 11:43:57 -85.310298 4.865763 BFGS: 91 11:43:58 -85.852222 4.334644 BFGS: 92 11:43:58 -86.332343 3.761951 BFGS: 93 11:43:58 -86.759110 3.172460 BFGS: 94 11:43:58 -87.144144 2.591241 BFGS: 95 11:43:58 -87.501082 2.444578 BFGS: 96 11:43:58 -87.842015 2.887758 BFGS: 97 11:43:58 -88.176918 3.340070 BFGS: 98 11:43:58 -88.512289 3.787285 BFGS: 99 11:43:58 -88.850559 4.222711 BFGS: 100 11:43:58 -89.200315 4.661787 BFGS: 101 11:43:58 -89.569809 5.076203 BFGS: 102 11:43:58 -89.970213 5.472729 BFGS: 103 11:43:58 -90.411754 5.840371 BFGS: 104 11:43:58 -90.905141 6.174564 BFGS: 105 11:43:58 -91.459574 6.474924 BFGS: 106 11:43:58 -92.080996 6.739915 BFGS: 107 11:43:58 -92.772847 6.971611 BFGS: 108 11:43:58 -93.534625 7.171651 BFGS: 109 11:43:58 -94.362918 7.342977 BFGS: 110 11:43:58 -95.249965 7.491906 BFGS: 111 11:43:58 -96.189155 7.621894 BFGS: 112 11:43:58 -97.173207 7.741275 BFGS: 113 11:43:58 -98.195998 7.849626 BFGS: 114 11:43:58 -99.253993 7.950522 BFGS: 115 11:43:58 -100.340080 8.047943 BFGS: 116 11:43:58 -101.451850 8.141945 BFGS: 117 11:43:58 -102.587366 8.233895 BFGS: 118 11:43:58 -103.744941 8.323660 BFGS: 119 11:43:58 -104.924287 8.411048 BFGS: 120 11:43:58 -106.125110 8.494585 BFGS: 121 11:43:58 -107.344584 8.574178 BFGS: 122 11:43:58 -108.584411 8.649575 BFGS: 123 11:43:59 -109.843619 8.717053 BFGS: 124 11:43:59 -111.123643 9.082928 BFGS: 125 11:43:59 -112.421997 9.515933 BFGS: 126 11:43:59 -113.737424 9.940043 BFGS: 127 11:43:59 -115.064391 10.335111 BFGS: 128 11:43:59 -116.406139 10.715082 BFGS: 129 11:43:59 -117.757786 11.068906 BFGS: 130 11:43:59 -119.116340 11.391457 BFGS: 131 11:43:59 -120.477907 11.675920 BFGS: 132 11:43:59 -121.838046 11.914789 BFGS: 133 11:43:59 -123.191706 12.099758 BFGS: 134 11:43:59 -124.533204 12.221763 BFGS: 135 11:43:59 -125.856077 12.275497 BFGS: 136 11:43:59 -127.140798 12.229218 BFGS: 137 11:43:59 -128.411719 12.123933 BFGS: 138 11:43:59 -129.671372 11.934848 BFGS: 139 11:43:59 -130.926132 11.663772 BFGS: 140 11:43:59 -132.177868 11.299493 BFGS: 141 11:43:59 -133.431482 10.835344 BFGS: 142 11:43:59 -134.691142 10.263464 BFGS: 143 11:43:59 -135.962056 9.591467 BFGS: 144 11:43:59 -137.243507 8.781497 BFGS: 145 11:44:00 -138.545082 7.865092 BFGS: 146 11:44:00 -139.850388 6.796236 BFGS: 147 11:44:00 -141.143330 5.559892 BFGS: 148 11:44:00 -142.332543 4.085572 BFGS: 149 11:44:00 -143.139663 2.697634 BFGS: 150 11:44:00 -143.527428 3.948820 BFGS: 151 11:44:00 -143.685437 4.957887 BFGS: 152 11:44:00 -143.815085 5.516153 BFGS: 153 11:44:00 -143.947658 5.897034 BFGS: 154 11:44:00 -144.083349 6.202983 BFGS: 155 11:44:00 -144.223510 6.467662 BFGS: 156 11:44:00 -144.365132 6.718910 BFGS: 157 11:44:00 -144.509033 6.959340 BFGS: 158 11:44:00 -144.654360 7.195949 BFGS: 159 11:44:00 -144.801090 7.431159 BFGS: 160 11:44:00 -144.947349 7.674757 BFGS: 161 11:44:00 -145.092929 7.925161 BFGS: 162 11:44:00 -145.237868 8.183245 BFGS: 163 11:44:00 -145.381750 8.448953 BFGS: 164 11:44:00 -145.524652 8.722769 BFGS: 165 11:44:01 -145.667183 9.002927 BFGS: 166 11:44:01 -145.808328 9.291738 BFGS: 167 11:44:01 -145.948169 9.587103 BFGS: 168 11:44:01 -146.086520 9.888039 BFGS: 169 11:44:01 -146.223301 10.194407 BFGS: 170 11:44:01 -146.358669 10.505846 BFGS: 171 11:44:01 -146.492116 10.841902 BFGS: 172 11:44:01 -146.624133 11.231618 BFGS: 173 11:44:01 -146.754073 11.643843 BFGS: 174 11:44:01 -146.882594 12.043288 BFGS: 175 11:44:01 -147.009353 12.468568 BFGS: 176 11:44:01 -147.134863 12.889369 BFGS: 177 11:44:01 -147.259108 13.317536 BFGS: 178 11:44:01 -147.382582 13.751768 BFGS: 179 11:44:01 -147.505701 14.188116 BFGS: 180 11:44:01 -147.628983 14.628495 BFGS: 181 11:44:01 -147.752079 15.079184 BFGS: 182 11:44:01 -147.876169 15.525855 BFGS: 183 11:44:01 -148.002735 15.968309 BFGS: 184 11:44:01 -148.130010 16.425464 BFGS: 185 11:44:01 -148.257424 16.868838 BFGS: 186 11:44:01 -148.388581 17.310023 BFGS: 187 11:44:02 -148.524334 17.738981 BFGS: 188 11:44:02 -148.663192 18.177290 BFGS: 189 11:44:02 -148.807674 18.586267 BFGS: 190 11:44:02 -148.957877 19.000443 BFGS: 191 11:44:02 -149.112498 19.400619 BFGS: 192 11:44:02 -149.273965 19.788339 BFGS: 193 11:44:02 -149.439726 20.170052 BFGS: 194 11:44:02 -149.612536 20.523312 BFGS: 195 11:44:02 -149.789624 20.876773 BFGS: 196 11:44:02 -149.972707 21.195285 BFGS: 197 11:44:02 -150.158511 21.516866 BFGS: 198 11:44:02 -150.349829 21.805564 BFGS: 199 11:44:02 -150.545099 22.100013 BFGS: 200 11:44:02 -150.740214 22.374894 BFGS: 201 11:44:02 -150.938820 22.655017 BFGS: 202 11:44:02 -151.140360 22.918694 BFGS: 203 11:44:02 -151.343222 23.193344 BFGS: 204 11:44:02 -151.544605 23.516882 BFGS: 205 11:44:02 -151.745837 23.907571 BFGS: 206 11:44:03 -151.948961 24.606084 BFGS: 207 11:44:03 -152.154429 25.326832 BFGS: 208 11:44:03 -152.360090 26.065578 BFGS: 209 11:44:03 -152.573845 26.818455 BFGS: 210 11:44:03 -152.793310 27.580808 BFGS: 211 11:44:03 -153.016670 28.356354 BFGS: 212 11:44:03 -153.241275 29.143806 BFGS: 213 11:44:03 -153.470284 29.950015 BFGS: 214 11:44:03 -153.705735 30.775488 BFGS: 215 11:44:03 -153.956733 31.619088 BFGS: 216 11:44:03 -154.222606 32.478568 BFGS: 217 11:44:03 -154.499601 33.345923 BFGS: 218 11:44:03 -154.791246 34.228102 BFGS: 219 11:44:03 -155.098235 35.119744 BFGS: 220 11:44:03 -155.425487 36.025101 BFGS: 221 11:44:03 -155.772749 36.931906 BFGS: 222 11:44:03 -156.140117 37.841273 BFGS: 223 11:44:04 -156.534708 38.765298 BFGS: 224 11:44:04 -156.953000 39.697097 BFGS: 225 11:44:04 -157.397896 40.617794 BFGS: 226 11:44:04 -157.873836 41.552999 BFGS: 227 11:44:04 -158.379874 42.477139 BFGS: 228 11:44:04 -158.918434 43.411701 BFGS: 229 11:44:04 -159.492027 44.329616 BFGS: 230 11:44:04 -160.105503 45.252243 BFGS: 231 11:44:04 -160.757200 46.145683 BFGS: 232 11:44:04 -161.451421 47.041962 BFGS: 233 11:44:04 -162.187198 47.920995 BFGS: 234 11:44:04 -162.968590 48.791223 BFGS: 235 11:44:04 -163.795892 49.647479 BFGS: 236 11:44:04 -164.672513 50.487712 BFGS: 237 11:44:04 -165.598108 51.288118 BFGS: 238 11:44:04 -166.580931 52.079234 BFGS: 239 11:44:04 -167.615993 52.841552 BFGS: 240 11:44:05 -168.706029 53.583838 BFGS: 241 11:44:05 -169.850739 54.288037 BFGS: 242 11:44:05 -171.051442 54.973012 BFGS: 243 11:44:05 -172.306089 55.632748 BFGS: 244 11:44:05 -173.613171 56.255772 BFGS: 245 11:44:05 -174.971295 56.857649 BFGS: 246 11:44:05 -176.374400 57.424109 BFGS: 247 11:44:05 -177.824224 57.966158 BFGS: 248 11:44:05 -179.308966 58.482501 BFGS: 249 11:44:05 -180.840666 58.984961 BFGS: 250 11:44:05 -182.379039 59.447639 BFGS: 251 11:44:05 -183.826142 59.851645 BFGS: 252 11:44:05 -185.554015 60.333371 BFGS: 253 11:44:05 -187.201830 60.716667 BFGS: 254 11:44:06 -188.875365 61.100540 BFGS: 255 11:44:06 -190.592938 61.411835 BFGS: 256 11:44:06 -192.361082 61.653398 BFGS: 257 11:44:06 -194.193342 61.790007 BFGS: 258 11:44:06 -196.101527 61.798434 BFGS: 259 11:44:06 -198.100894 61.629322 BFGS: 260 11:44:06 -200.206730 61.247403 BFGS: 261 11:44:06 -202.432442 60.615409 BFGS: 262 11:44:06 -204.795566 59.665786 BFGS: 263 11:44:06 -207.305638 58.395707 BFGS: 264 11:44:06 -209.982419 56.760555 BFGS: 265 11:44:06 -212.825578 54.792345 BFGS: 266 11:44:06 -215.833302 52.550367 BFGS: 267 11:44:07 -218.969362 50.181878 BFGS: 268 11:44:07 -222.119781 47.810457 BFGS: 269 11:44:07 -225.256500 45.421744 BFGS: 270 11:44:07 -228.353879 43.035527 BFGS: 271 11:44:07 -231.361592 40.641823 BFGS: 272 11:44:07 -234.218801 38.251445 BFGS: 273 11:44:07 -236.868981 35.795283 BFGS: 274 11:44:07 -239.265889 34.771603 BFGS: 275 11:44:07 -241.449358 34.923665 BFGS: 276 11:44:07 -243.657601 32.600750 BFGS: 277 11:44:07 -246.150831 26.056596 BFGS: 278 11:44:07 -248.557437 20.994496 BFGS: 279 11:44:07 -249.954001 18.362736 BFGS: 280 11:44:08 -250.767160 15.852407 BFGS: 281 11:44:08 -251.268280 13.469308 BFGS: 282 11:44:08 -251.696759 11.311974 BFGS: 283 11:44:08 -252.173854 9.345661 BFGS: 284 11:44:08 -252.694119 8.818604 BFGS: 285 11:44:08 -253.208074 9.412178 BFGS: 286 11:44:08 -253.671388 9.585057 BFGS: 287 11:44:08 -254.060786 9.463227 BFGS: 288 11:44:09 -254.373376 9.108448 BFGS: 289 11:44:09 -254.622618 8.646803 BFGS: 290 11:44:09 -254.834297 8.500413 BFGS: 291 11:44:09 -255.041474 9.174779 BFGS: 292 11:44:09 -255.286348 11.129398 BFGS: 293 11:44:09 -255.577780 12.845366 BFGS: 294 11:44:09 -255.917677 14.012023 BFGS: 295 11:44:09 -256.205407 13.782886 BFGS: 296 11:44:09 -256.491930 14.035091 BFGS: 297 11:44:09 -256.742283 14.583725 BFGS: 298 11:44:09 -256.995468 16.031200 BFGS: 299 11:44:09 -257.398924 16.118863 BFGS: 300 11:44:09 -258.301210 15.711623 BFGS: 301 11:44:09 -259.188516 15.255860 BFGS: 302 11:44:10 -259.987628 15.000704 BFGS: 303 11:44:10 -260.806886 14.972603 BFGS: 304 11:44:10 -261.566593 15.252048 BFGS: 305 11:44:10 -262.346908 15.488743 BFGS: 306 11:44:10 -263.395921 14.926066 BFGS: 307 11:44:10 -264.423732 15.191945 BFGS: 308 11:44:10 -265.597488 15.387912 BFGS: 309 11:44:10 -266.724636 15.451335 BFGS: 310 11:44:10 -267.708143 15.182037 BFGS: 311 11:44:10 -268.634558 14.313099 BFGS: 312 11:44:11 -269.901863 13.426388 BFGS: 313 11:44:11 -271.085269 13.968890 BFGS: 314 11:44:11 -272.153864 14.872555 BFGS: 315 11:44:11 -273.379792 15.601361 BFGS: 316 11:44:11 -274.738255 15.979800 BFGS: 317 11:44:11 -276.196843 16.666610 BFGS: 318 11:44:11 -277.722755 17.639795 BFGS: 319 11:44:11 -279.309153 18.097517 BFGS: 320 11:44:11 -280.846304 17.976640 BFGS: 321 11:44:11 -282.297159 17.180909 BFGS: 322 11:44:11 -283.675304 15.714467 BFGS: 323 11:44:12 -284.848619 14.340347 BFGS: 324 11:44:12 -285.906758 14.364509 BFGS: 325 11:44:12 -286.927409 14.316664 BFGS: 326 11:44:12 -287.942700 14.182929 BFGS: 327 11:44:12 -288.978295 14.029144 BFGS: 328 11:44:12 -290.030456 13.833314 BFGS: 329 11:44:12 -291.114428 13.681391 BFGS: 330 11:44:12 -292.213986 13.520794 BFGS: 331 11:44:12 -293.340712 13.368617 BFGS: 332 11:44:12 -294.479413 13.224376 BFGS: 333 11:44:12 -295.643622 13.034301 BFGS: 334 11:44:12 -296.812262 12.816725 BFGS: 335 11:44:13 -298.004179 12.560272 BFGS: 336 11:44:13 -299.193856 12.231283 BFGS: 337 11:44:13 -300.404213 11.830575 BFGS: 338 11:44:13 -301.610531 11.350591 BFGS: 339 11:44:13 -302.828391 10.706314 BFGS: 340 11:44:13 -304.039372 9.869224 BFGS: 341 11:44:13 -305.264308 8.841792 BFGS: 342 11:44:13 -306.475021 7.550374 BFGS: 343 11:44:13 -307.694187 7.648374 BFGS: 344 11:44:13 -308.902268 7.532147 BFGS: 345 11:44:13 -310.103836 7.283555 BFGS: 346 11:44:14 -311.281595 6.912174 BFGS: 347 11:44:14 -312.370592 8.112735 BFGS: 348 11:44:14 -313.460994 9.040721 BFGS: 349 11:44:14 -314.249408 9.616200 BFGS: 350 11:44:14 -314.959873 11.549872 BFGS: 351 11:44:14 -315.623724 12.663979 BFGS: 352 11:44:14 -316.966172 13.755831 BFGS: 353 11:44:14 -318.612001 12.888692 BFGS: 354 11:44:14 -320.507718 10.360903 BFGS: 355 11:44:14 -322.400797 6.358494 BFGS: 356 11:44:14 -322.963681 8.693032 BFGS: 357 11:44:14 -323.232136 7.390315 BFGS: 358 11:44:15 -323.389911 8.104405 BFGS: 359 11:44:15 -323.466920 8.751894 BFGS: 360 11:44:15 -323.505478 8.270932 BFGS: 361 11:44:15 -323.529475 7.565205 BFGS: 362 11:44:15 -323.550783 7.042105 BFGS: 363 11:44:15 -323.581613 6.637567 BFGS: 364 11:44:15 -323.606352 6.845045 BFGS: 365 11:44:15 -323.618919 7.431242 BFGS: 366 11:44:15 -323.624325 7.894791 BFGS: 367 11:44:15 -323.626821 8.219312 BFGS: 368 11:44:15 -323.627810 8.395681 BFGS: 369 11:44:16 -323.628196 8.528827 BFGS: 370 11:44:16 -323.628330 8.575856 BFGS: 371 11:44:16 -323.628452 8.643553 BFGS: 372 11:44:16 -323.628536 8.667884 BFGS: 373 11:44:16 -323.629006 8.756264 BFGS: 374 11:44:16 -323.629994 8.866820 BFGS: 375 11:44:16 -323.632824 9.063465 BFGS: 376 11:44:16 -323.639978 9.363921 BFGS: 377 11:44:16 -323.658874 9.844637 BFGS: 378 11:44:16 -323.707676 10.577251 BFGS: 379 11:44:16 -323.833013 11.646335 BFGS: 380 11:44:16 -324.143149 12.987412 BFGS: 381 11:44:17 -324.663351 13.652062 BFGS: 382 11:44:17 -325.320849 13.114559 BFGS: 383 11:44:17 -325.997841 11.404066 BFGS: 384 11:44:17 -326.677182 8.493210 BFGS: 385 11:44:17 -327.180186 5.514714 BFGS: 386 11:44:17 -327.553532 2.644609 BFGS: 387 11:44:17 -327.726715 0.264598 BFGS: 388 11:44:17 -327.729383 0.152165 BFGS: 389 11:44:17 -327.729716 0.037642 BFGS: 390 11:44:17 -327.729769 0.008466 BFGS: 391 11:44:18 -327.729770 0.000910 BFGS: 392 11:44:18 -327.729770 0.000295 BFGS: 393 11:44:18 -327.729770 0.000060 BFGS: 394 11:44:18 -327.729770 0.000008 BFGS: 395 11:44:18 -327.729770 0.000003 BFGS: 396 11:44:18 -327.729770 0.000001 BFGS: 397 11:44:18 -327.729770 0.000000 BFGS: 398 11:44:18 -327.729770 0.000000 BFGS: 399 11:44:18 -327.729770 0.000000 BFGS: 400 11:44:18 -327.729770 0.000000 BFGS: 401 11:44:18 -327.729770 0.000000 BFGS: 402 11:44:19 -327.729770 0.000000 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