element(s): ['Cl', 'I', 'K'] AFLOW prototype label: A4BC_mP24_14_4e_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.015', '1.1021437', '0.49397618', '77.8464', '0.75162822', '0.31850462', '0.51693028', '0.78573557', '0.61974872', '0.90387898', '0.5901486', '0.51672318', '0.66101239', '0.95739635', '0.41239588', '0.75494575', '0.76087798', '0.46908276', '0.71671818', '0.96856808', '0.12404718', '0.73396246'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'I', 'K'] representative atom coordinates = [[0.24837178 0.31850462 0.7314415 ] [0.21426443 0.61974872 0.31038545] [0.4098514 0.51672318 0.74883901] [0.04260365 0.41239588 0.2876579 ] [0.23912202 0.46908276 0.52240384] [0.03143192 0.12404718 0.29746946]] spacegroup = 14 cell = [[13.2473, 0, 0], [0, 14.3444, 0], [-1.790331874193, 0, 6.1747905705577]] ========================================= Step Time Energy fmax BFGS: 0 16:50:56 -94.317638 4.629507 BFGS: 1 16:50:56 -96.670841 4.502953 BFGS: 2 16:50:57 -98.786450 4.464622 BFGS: 3 16:50:57 -100.549132 4.334004 BFGS: 4 16:50:58 -101.894919 4.130323 BFGS: 5 16:50:58 -102.849291 3.891351 BFGS: 6 16:50:58 -103.546882 3.664833 BFGS: 7 16:50:59 -104.107001 3.475048 BFGS: 8 16:50:59 -104.594973 3.325271 BFGS: 9 16:50:59 -105.046212 3.205990 BFGS: 10 16:51:00 -105.480044 3.108743 BFGS: 11 16:51:00 -105.906491 3.026347 BFGS: 12 16:51:00 -106.330790 2.954728 BFGS: 13 16:51:00 -106.755588 2.888889 BFGS: 14 16:51:00 -107.182128 2.826049 BFGS: 15 16:51:00 -107.610990 2.765170 BFGS: 16 16:51:01 -108.042407 2.704905 BFGS: 17 16:51:01 -108.476435 2.704012 BFGS: 18 16:51:01 -108.912860 2.791745 BFGS: 19 16:51:01 -109.351665 2.870865 BFGS: 20 16:51:02 -109.792313 2.943873 BFGS: 21 16:51:02 -110.234588 3.011977 BFGS: 22 16:51:02 -110.678421 3.075314 BFGS: 23 16:51:02 -111.123375 3.134958 BFGS: 24 16:51:03 -111.569186 3.193081 BFGS: 25 16:51:03 -112.015993 3.248795 BFGS: 26 16:51:03 -112.463759 3.304994 BFGS: 27 16:51:03 -112.911857 3.358090 BFGS: 28 16:51:04 -113.360284 3.412942 BFGS: 29 16:51:04 -113.809083 3.466699 BFGS: 30 16:51:04 -114.258229 3.521513 BFGS: 31 16:51:04 -114.707711 3.576270 BFGS: 32 16:51:04 -115.157488 3.633011 BFGS: 33 16:51:04 -115.607829 3.690259 BFGS: 34 16:51:05 -116.058380 3.750284 BFGS: 35 16:51:05 -116.509342 3.810878 BFGS: 36 16:51:05 -116.960829 3.875109 BFGS: 37 16:51:05 -117.412736 3.939866 BFGS: 38 16:51:05 -117.865073 4.009065 BFGS: 39 16:51:05 -118.317870 4.079224 BFGS: 40 16:51:05 -118.771098 4.153206 BFGS: 41 16:51:05 -119.224774 4.228651 BFGS: 42 16:51:05 -119.678878 4.310226 BFGS: 43 16:51:05 -120.133976 4.391092 BFGS: 44 16:51:06 -120.589388 4.477509 BFGS: 45 16:51:06 -121.044982 4.565096 BFGS: 46 16:51:06 -121.500292 4.657381 BFGS: 47 16:51:06 -121.955224 4.747268 BFGS: 48 16:51:06 -122.409670 4.848913 BFGS: 49 16:51:06 -122.863900 4.943732 BFGS: 50 16:51:06 -123.316925 5.049494 BFGS: 51 16:51:06 -123.768733 5.147122 BFGS: 52 16:51:07 -124.218872 5.258063 BFGS: 53 16:51:07 -124.667362 5.357000 BFGS: 54 16:51:07 -125.114048 5.472379 BFGS: 55 16:51:07 -125.558529 5.573409 BFGS: 56 16:51:08 -126.000346 5.690231 BFGS: 57 16:51:08 -126.439228 5.787872 BFGS: 58 16:51:08 -126.874844 5.903129 BFGS: 59 16:51:08 -127.307577 6.003465 BFGS: 60 16:51:08 -127.736460 6.110688 BFGS: 61 16:51:09 -128.161588 6.208865 BFGS: 62 16:51:09 -128.582941 6.307150 BFGS: 63 16:51:09 -128.999995 6.502949 BFGS: 64 16:51:09 -129.413066 6.698675 BFGS: 65 16:51:09 -129.821941 6.885681 BFGS: 66 16:51:09 -130.226956 7.070813 BFGS: 67 16:51:09 -130.627647 7.244639 BFGS: 68 16:51:10 -131.024576 7.419724 BFGS: 69 16:51:10 -131.417258 7.582276 BFGS: 70 16:51:10 -131.806678 7.742376 BFGS: 71 16:51:10 -132.192315 7.887725 BFGS: 72 16:51:10 -132.575291 8.029550 BFGS: 73 16:51:10 -132.955175 8.155203 BFGS: 74 16:51:10 -133.333597 8.274932 BFGS: 75 16:51:10 -133.710806 8.375031 BFGS: 76 16:51:10 -134.088494 8.469275 BFGS: 77 16:51:11 -134.467269 8.545266 BFGS: 78 16:51:11 -134.849292 8.610228 BFGS: 79 16:51:11 -135.235316 8.720264 BFGS: 80 16:51:12 -135.628032 8.859348 BFGS: 81 16:51:12 -136.029183 8.935437 BFGS: 82 16:51:12 -136.441491 9.017910 BFGS: 83 16:51:12 -136.866713 9.038038 BFGS: 84 16:51:12 -137.307113 9.053228 BFGS: 85 16:51:13 -137.763808 9.222689 BFGS: 86 16:51:13 -138.237670 9.401817 BFGS: 87 16:51:14 -138.728760 9.574784 BFGS: 88 16:51:14 -139.235738 9.749307 BFGS: 89 16:51:14 -139.756982 9.921650 BFGS: 90 16:51:14 -140.289487 10.096774 BFGS: 91 16:51:14 -140.831192 10.268270 BFGS: 92 16:51:14 -141.376902 10.451134 BFGS: 93 16:51:15 -141.926044 10.637851 BFGS: 94 16:51:15 -142.477411 10.832645 BFGS: 95 16:51:15 -143.029719 11.033346 BFGS: 96 16:51:15 -143.582139 11.246325 BFGS: 97 16:51:16 -144.133988 11.468337 BFGS: 98 16:51:16 -144.684776 11.701960 BFGS: 99 16:51:16 -145.234504 11.945883 BFGS: 100 16:51:17 -145.782709 12.202311 BFGS: 101 16:51:17 -146.329538 12.468025 BFGS: 102 16:51:17 -146.874440 12.749145 BFGS: 103 16:51:17 -147.417981 13.040400 BFGS: 104 16:51:18 -147.959388 13.347403 BFGS: 105 16:51:18 -148.499599 13.661687 BFGS: 106 16:51:19 -149.038176 13.990084 BFGS: 107 16:51:19 -149.576296 14.325792 BFGS: 108 16:51:19 -150.114591 14.671108 BFGS: 109 16:51:19 -150.654908 15.021142 BFGS: 110 16:51:19 -151.198971 15.373263 BFGS: 111 16:51:20 -151.748332 15.734738 BFGS: 112 16:51:20 -152.305863 16.098193 BFGS: 113 16:51:20 -152.873460 16.463894 BFGS: 114 16:51:20 -153.452452 16.837029 BFGS: 115 16:51:20 -154.043938 17.220775 BFGS: 116 16:51:21 -154.649631 18.210219 BFGS: 117 16:51:21 -155.271899 19.217377 BFGS: 118 16:51:21 -155.913920 20.195125 BFGS: 119 16:51:21 -156.580433 21.131574 BFGS: 120 16:51:21 -157.280286 22.013657 BFGS: 121 16:51:22 -158.024047 22.831305 BFGS: 122 16:51:22 -158.820683 23.577785 BFGS: 123 16:51:22 -159.673035 24.252020 BFGS: 124 16:51:22 -160.576519 24.843484 BFGS: 125 16:51:22 -161.521491 25.362879 BFGS: 126 16:51:22 -162.500294 25.801240 BFGS: 127 16:51:23 -163.508344 26.165346 BFGS: 128 16:51:23 -164.544490 26.450881 BFGS: 129 16:51:23 -165.606369 26.663156 BFGS: 130 16:51:23 -166.699210 26.776734 BFGS: 131 16:51:23 -167.830674 26.795530 BFGS: 132 16:51:23 -169.031362 26.648569 BFGS: 133 16:51:23 -170.340020 26.382153 BFGS: 134 16:51:23 -171.795151 25.909614 BFGS: 135 16:51:23 -173.385843 25.398177 BFGS: 136 16:51:23 -175.115518 24.697435 BFGS: 137 16:51:23 -176.937838 24.073094 BFGS: 138 16:51:23 -178.862423 23.246411 BFGS: 139 16:51:23 -180.831501 22.575842 BFGS: 140 16:51:23 -182.875641 21.736300 BFGS: 141 16:51:23 -184.930999 21.007287 BFGS: 142 16:51:23 -187.008191 20.241042 BFGS: 143 16:51:24 -189.084498 19.484884 BFGS: 144 16:51:24 -191.184908 18.755086 BFGS: 145 16:51:24 -193.321438 18.046170 BFGS: 146 16:51:24 -195.501402 18.106778 BFGS: 147 16:51:24 -197.726645 18.370794 BFGS: 148 16:51:24 -200.002389 18.593449 BFGS: 149 16:51:24 -202.333675 18.779631 BFGS: 150 16:51:24 -204.727243 18.931365 BFGS: 151 16:51:24 -207.190453 19.047190 BFGS: 152 16:51:24 -209.733562 19.134407 BFGS: 153 16:51:24 -212.374838 19.189487 BFGS: 154 16:51:25 -215.139570 19.207157 BFGS: 155 16:51:25 -218.056467 19.175854 BFGS: 156 16:51:25 -221.148131 19.081521 BFGS: 157 16:51:25 -224.406953 18.895714 BFGS: 158 16:51:25 -227.360616 18.576038 BFGS: 159 16:51:26 -229.906658 18.069533 BFGS: 160 16:51:26 -232.554475 17.186093 BFGS: 161 16:51:26 -235.079849 16.097392 BFGS: 162 16:51:26 -237.555117 14.827357 BFGS: 163 16:51:26 -239.767593 13.348240 BFGS: 164 16:51:26 -241.640581 11.721473 BFGS: 165 16:51:26 -243.241267 10.091877 BFGS: 166 16:51:26 -244.646114 8.691772 BFGS: 167 16:51:26 -245.954843 7.584840 BFGS: 168 16:51:26 -247.227248 6.924208 BFGS: 169 16:51:26 -248.464512 6.558880 BFGS: 170 16:51:26 -249.627332 6.234985 BFGS: 171 16:51:26 -250.722652 5.955310 BFGS: 172 16:51:26 -251.768944 5.713527 BFGS: 173 16:51:26 -252.783475 5.501652 BFGS: 174 16:51:26 -253.781374 5.312859 BFGS: 175 16:51:27 -254.773120 5.140521 BFGS: 176 16:51:27 -255.764356 5.276372 BFGS: 177 16:51:27 -256.757799 5.441008 BFGS: 178 16:51:27 -257.755259 5.622264 BFGS: 179 16:51:27 -258.756735 5.825556 BFGS: 180 16:51:27 -259.770953 6.054707 BFGS: 181 16:51:27 -260.809385 6.307291 BFGS: 182 16:51:27 -261.885050 6.578993 BFGS: 183 16:51:27 -263.019269 6.885340 BFGS: 184 16:51:27 -264.235580 7.213267 BFGS: 185 16:51:27 -265.488043 7.557741 BFGS: 186 16:51:27 -266.782309 7.893302 BFGS: 187 16:51:27 -268.133574 8.231300 BFGS: 188 16:51:27 -269.544631 8.560450 BFGS: 189 16:51:28 -271.020344 8.876147 BFGS: 190 16:51:28 -272.563185 9.162323 BFGS: 191 16:51:28 -274.182987 9.445015 BFGS: 192 16:51:28 -275.891877 9.709955 BFGS: 193 16:51:28 -277.707398 9.959194 BFGS: 194 16:51:28 -279.601089 10.144088 BFGS: 195 16:51:28 -281.369054 10.073953 BFGS: 196 16:51:28 -283.193301 10.022047 BFGS: 197 16:51:29 -285.021562 9.920611 BFGS: 198 16:51:29 -286.851671 9.759950 BFGS: 199 16:51:29 -288.668454 9.529535 BFGS: 200 16:51:29 -290.468310 9.224735 BFGS: 201 16:51:30 -292.243890 8.818233 BFGS: 202 16:51:30 -293.997266 8.272245 BFGS: 203 16:51:30 -295.738930 8.328682 BFGS: 204 16:51:30 -297.495274 9.022199 BFGS: 205 16:51:31 -299.078517 9.510490 BFGS: 206 16:51:31 -300.592046 9.801924 BFGS: 207 16:51:31 -302.046961 9.910092 BFGS: 208 16:51:31 -303.426568 9.909240 BFGS: 209 16:51:32 -304.758088 9.849666 BFGS: 210 16:51:32 -306.057296 9.812447 BFGS: 211 16:51:32 -307.330726 10.070064 BFGS: 212 16:51:33 -308.586339 10.293237 BFGS: 213 16:51:33 -309.826795 10.505082 BFGS: 214 16:51:33 -311.057868 10.709684 BFGS: 215 16:51:34 -312.281237 10.919544 BFGS: 216 16:51:34 -313.499589 11.135682 BFGS: 217 16:51:34 -314.714831 11.366652 BFGS: 218 16:51:35 -315.929512 11.609119 BFGS: 219 16:51:35 -317.144318 12.022143 BFGS: 220 16:51:35 -318.359287 12.745067 BFGS: 221 16:51:35 -319.576331 13.558449 BFGS: 222 16:51:36 -320.796458 14.452307 BFGS: 223 16:51:36 -322.017245 15.417275 BFGS: 224 16:51:36 -323.238719 16.430059 BFGS: 225 16:51:36 -324.461656 17.477736 BFGS: 226 16:51:36 -325.684260 18.535809 BFGS: 227 16:51:37 -326.905157 19.590620 BFGS: 228 16:51:37 -328.123445 20.613579 BFGS: 229 16:51:37 -329.339790 21.583918 BFGS: 230 16:51:37 -330.551599 22.474678 BFGS: 231 16:51:37 -331.759958 23.261345 BFGS: 232 16:51:37 -332.962892 23.919485 BFGS: 233 16:51:37 -334.160375 24.424026 BFGS: 234 16:51:37 -335.354779 24.747733 BFGS: 235 16:51:37 -336.546052 24.866937 BFGS: 236 16:51:37 -337.735309 24.758413 BFGS: 237 16:51:37 -338.923715 24.405770 BFGS: 238 16:51:37 -340.114618 23.787779 BFGS: 239 16:51:37 -341.306242 22.892995 BFGS: 240 16:51:37 -342.501138 21.714273 BFGS: 241 16:51:37 -343.695632 20.255366 BFGS: 242 16:51:37 -344.874010 18.549084 BFGS: 243 16:51:37 -346.016929 16.633923 BFGS: 244 16:51:37 -347.089107 14.597430 BFGS: 245 16:51:38 -348.065372 12.540347 BFGS: 246 16:51:38 -348.900414 10.699520 BFGS: 247 16:51:38 -349.660721 9.116798 BFGS: 248 16:51:38 -350.409083 7.801695 BFGS: 249 16:51:38 -351.199002 7.880042 BFGS: 250 16:51:38 -352.015452 8.285752 BFGS: 251 16:51:38 -352.816727 8.638348 BFGS: 252 16:51:39 -353.602232 8.926461 BFGS: 253 16:51:39 -354.376188 9.164523 BFGS: 254 16:51:39 -355.141771 9.365959 BFGS: 255 16:51:39 -355.902310 9.541267 BFGS: 256 16:51:40 -356.657100 9.688629 BFGS: 257 16:51:40 -357.411750 9.822960 BFGS: 258 16:51:40 -358.165270 9.948464 BFGS: 259 16:51:40 -358.917753 10.064841 BFGS: 260 16:51:40 -359.669821 10.179611 BFGS: 261 16:51:41 -360.421157 10.289022 BFGS: 262 16:51:41 -361.172496 10.401549 BFGS: 263 16:51:41 -361.922440 10.507947 BFGS: 264 16:51:41 -362.672516 10.617408 BFGS: 265 16:51:41 -363.421922 10.722205 BFGS: 266 16:51:42 -364.172071 10.826693 BFGS: 267 16:51:42 -364.922922 10.965304 BFGS: 268 16:51:42 -365.667759 11.067401 BFGS: 269 16:51:42 -366.412320 11.169776 BFGS: 270 16:51:43 -367.157742 11.269316 BFGS: 271 16:51:43 -367.901948 11.363028 BFGS: 272 16:51:44 -368.647254 11.457408 BFGS: 273 16:51:44 -369.393058 11.555553 BFGS: 274 16:51:44 -370.138900 11.656366 BFGS: 275 16:51:44 -370.883922 11.745583 BFGS: 276 16:51:44 -371.632015 11.829945 BFGS: 277 16:51:44 -372.382491 11.915720 BFGS: 278 16:51:45 -373.135304 11.992943 BFGS: 279 16:51:45 -373.892664 12.070506 BFGS: 280 16:51:45 -374.652411 12.142897 BFGS: 281 16:51:45 -375.416125 12.209786 BFGS: 282 16:51:45 -376.184243 12.271094 BFGS: 283 16:51:45 -376.957241 12.325618 BFGS: 284 16:51:45 -377.735669 12.378924 BFGS: 285 16:51:45 -378.519110 12.412488 BFGS: 286 16:51:45 -379.309647 12.447002 BFGS: 287 16:51:45 -380.105046 12.450133 BFGS: 288 16:51:45 -380.911785 12.437245 BFGS: 289 16:51:45 -381.727739 12.402531 BFGS: 290 16:51:45 -382.553927 12.345083 BFGS: 291 16:51:45 -383.388668 12.240539 BFGS: 292 16:51:45 -384.239093 12.094467 BFGS: 293 16:51:45 -385.099620 11.876348 BFGS: 294 16:51:45 -385.977631 12.024605 BFGS: 295 16:51:46 -386.870564 12.645755 BFGS: 296 16:51:46 -387.782345 13.188930 BFGS: 297 16:51:46 -388.722550 13.552989 BFGS: 298 16:51:46 -389.591042 13.525482 BFGS: 299 16:51:46 -390.347095 12.989555 BFGS: 300 16:51:46 -391.088510 12.117824 BFGS: 301 16:51:46 -391.860037 11.179693 BFGS: 302 16:51:46 -392.674446 10.885958 BFGS: 303 16:51:47 -393.509628 11.003622 BFGS: 304 16:51:47 -394.357873 10.970622 BFGS: 305 16:51:47 -395.159987 10.764170 BFGS: 306 16:51:47 -395.895789 10.652746 BFGS: 307 16:51:47 -396.532651 10.443829 BFGS: 308 16:51:47 -397.137857 10.563758 BFGS: 309 16:51:47 -397.677795 10.425813 BFGS: 310 16:51:48 -398.257379 10.652823 BFGS: 311 16:51:48 -398.808610 10.541158 BFGS: 312 16:51:48 -399.337681 10.794098 BFGS: 313 16:51:48 -399.880675 11.125408 BFGS: 314 16:51:48 -400.436162 11.371897 BFGS: 315 16:51:48 -401.000643 11.574709 BFGS: 316 16:51:49 -401.570128 11.733767 BFGS: 317 16:51:49 -402.141049 11.868072 BFGS: 318 16:51:49 -402.709277 11.970912 BFGS: 319 16:51:49 -403.272042 12.059940 BFGS: 320 16:51:49 -403.827352 12.122694 BFGS: 321 16:51:49 -404.373075 12.160013 BFGS: 322 16:51:49 -404.908501 12.170126 BFGS: 323 16:51:49 -405.433397 12.136446 BFGS: 324 16:51:50 -405.948351 12.072591 BFGS: 325 16:51:50 -406.455979 11.963927 BFGS: 326 16:51:50 -406.959818 11.811773 BFGS: 327 16:51:50 -407.463698 11.611917 BFGS: 328 16:51:50 -407.966886 11.366917 BFGS: 329 16:51:50 -408.470938 11.081022 BFGS: 330 16:51:50 -408.973093 10.758754 BFGS: 331 16:51:51 -409.470915 10.410440 BFGS: 332 16:51:51 -409.961094 10.039175 BFGS: 333 16:51:51 -410.442090 9.641478 BFGS: 334 16:51:51 -410.910482 9.243978 BFGS: 335 16:51:51 -411.364669 8.825204 BFGS: 336 16:51:52 -411.803148 8.692787 BFGS: 337 16:51:52 -412.225197 8.575513 BFGS: 338 16:51:52 -412.629869 8.442558 BFGS: 339 16:51:52 -413.017094 8.306368 BFGS: 340 16:51:52 -413.387772 8.168253 BFGS: 341 16:51:52 -413.741643 8.015425 BFGS: 342 16:51:52 -414.079766 7.868538 BFGS: 343 16:51:53 -414.402768 7.708519 BFGS: 344 16:51:53 -414.712278 7.542853 BFGS: 345 16:51:53 -415.008261 7.374338 BFGS: 346 16:51:53 -415.291957 7.203027 BFGS: 347 16:51:53 -415.564425 7.082491 BFGS: 348 16:51:53 -415.825736 7.076356 BFGS: 349 16:51:53 -416.077195 7.057478 BFGS: 350 16:51:53 -416.319306 7.029429 BFGS: 351 16:51:53 -416.552668 6.990920 BFGS: 352 16:51:53 -416.777973 6.941166 BFGS: 353 16:51:53 -416.995845 6.882264 BFGS: 354 16:51:54 -417.206397 6.812180 BFGS: 355 16:51:54 -417.411572 6.727898 BFGS: 356 16:51:54 -417.611084 6.627532 BFGS: 357 16:51:54 -417.807013 6.508184 BFGS: 358 16:51:54 -418.000486 6.371144 BFGS: 359 16:51:55 -418.194907 6.206252 BFGS: 360 16:51:55 -418.392012 6.011044 BFGS: 361 16:51:55 -418.598469 5.774137 BFGS: 362 16:51:55 -418.820278 5.480908 BFGS: 363 16:51:55 -419.071471 5.107770 BFGS: 364 16:51:55 -419.373544 4.579180 BFGS: 365 16:51:56 -419.753075 4.154485 BFGS: 366 16:51:56 -420.092937 4.121568 BFGS: 367 16:51:56 -420.320681 4.141026 BFGS: 368 16:51:56 -420.476334 4.126992 BFGS: 369 16:51:56 -420.609307 4.112157 BFGS: 370 16:51:56 -420.731462 4.075610 BFGS: 371 16:51:56 -420.844941 4.037244 BFGS: 372 16:51:56 -420.951761 3.982097 BFGS: 373 16:51:56 -421.052542 3.923231 BFGS: 374 16:51:56 -421.148265 3.861237 BFGS: 375 16:51:56 -421.238661 3.790285 BFGS: 376 16:51:56 -421.325280 3.718712 BFGS: 377 16:51:56 -421.408485 3.640432 BFGS: 378 16:51:57 -421.489864 3.562957 BFGS: 379 16:51:57 -421.570394 3.482363 BFGS: 380 16:51:57 -421.652273 3.523495 BFGS: 381 16:51:57 -421.736775 3.668820 BFGS: 382 16:51:57 -421.826772 3.857633 BFGS: 383 16:51:57 -421.924558 4.113396 BFGS: 384 16:51:57 -422.031348 4.366604 BFGS: 385 16:51:57 -422.150125 4.625966 BFGS: 386 16:51:57 -422.281585 4.876793 BFGS: 387 16:51:58 -422.428125 5.125174 BFGS: 388 16:51:58 -422.590417 5.366911 BFGS: 389 16:51:58 -422.768719 5.603603 BFGS: 390 16:51:58 -422.964897 5.829315 BFGS: 391 16:51:58 -423.178501 6.055278 BFGS: 392 16:51:59 -423.410069 6.265427 BFGS: 393 16:51:59 -423.660906 6.469689 BFGS: 394 16:51:59 -423.930184 6.658535 BFGS: 395 16:51:59 -424.217689 6.834522 BFGS: 396 16:51:59 -424.527254 6.994923 BFGS: 397 16:51:59 -424.854915 7.140990 BFGS: 398 16:52:00 -425.200510 7.263531 BFGS: 399 16:52:00 -425.566589 7.366232 BFGS: 400 16:52:00 -425.947983 7.434583 BFGS: 401 16:52:00 -426.332177 7.474717 BFGS: 402 16:52:00 -426.717107 7.480005 BFGS: 403 16:52:00 -427.104963 7.446347 BFGS: 404 16:52:00 -427.494344 7.369197 BFGS: 405 16:52:01 -427.887884 7.255938 BFGS: 406 16:52:01 -428.281985 7.089575 BFGS: 407 16:52:01 -428.673324 6.893389 BFGS: 408 16:52:01 -429.063380 6.641141 BFGS: 409 16:52:01 -429.455967 6.359425 BFGS: 410 16:52:01 -429.853246 6.017803 BFGS: 411 16:52:02 -430.258336 5.649019 BFGS: 412 16:52:02 -430.674345 5.218894 BFGS: 413 16:52:02 -431.104668 4.756677 BFGS: 414 16:52:02 -431.550937 4.510445 BFGS: 415 16:52:02 -432.017311 4.304976 BFGS: 416 16:52:02 -432.506595 4.073594 BFGS: 417 16:52:03 -433.021459 3.798571 BFGS: 418 16:52:03 -433.565206 3.467154 BFGS: 419 16:52:03 -434.137315 3.040356 BFGS: 420 16:52:03 -434.739373 2.449475 BFGS: 421 16:52:03 -435.230762 2.170525 BFGS: 422 16:52:03 -435.486292 2.066288 BFGS: 423 16:52:03 -435.635325 1.625303 BFGS: 424 16:52:03 -435.739977 1.016873 BFGS: 425 16:52:04 -435.778372 0.646715 BFGS: 426 16:52:04 -435.796556 0.576862 BFGS: 427 16:52:04 -435.812973 0.575725 BFGS: 428 16:52:04 -435.821782 0.553769 BFGS: 429 16:52:04 -435.824938 0.525662 BFGS: 430 16:52:04 -435.827378 0.520272 BFGS: 431 16:52:04 -435.830809 0.507354 BFGS: 432 16:52:04 -435.835749 0.524314 BFGS: 433 16:52:04 -435.841707 0.555103 BFGS: 434 16:52:05 -435.848636 0.593569 BFGS: 435 16:52:05 -435.857011 0.630252 BFGS: 436 16:52:05 -435.867420 0.662450 BFGS: 437 16:52:05 -435.880083 0.680187 BFGS: 438 16:52:05 -435.895549 0.665845 BFGS: 439 16:52:05 -435.914439 0.686333 BFGS: 440 16:52:05 -435.938823 0.659738 BFGS: 441 16:52:05 -435.968868 0.592811 BFGS: 442 16:52:05 -436.001408 0.599862 BFGS: 443 16:52:06 -436.031561 0.538508 BFGS: 444 16:52:06 -436.060358 0.526765 BFGS: 445 16:52:06 -436.081765 0.534830 BFGS: 446 16:52:06 -436.095405 0.446856 BFGS: 447 16:52:06 -436.103390 0.323912 BFGS: 448 16:52:06 -436.106703 0.293049 BFGS: 449 16:52:06 -436.108913 0.261729 BFGS: 450 16:52:06 -436.111030 0.226320 BFGS: 451 16:52:06 -436.113232 0.165522 BFGS: 452 16:52:07 -436.115049 0.164708 BFGS: 453 16:52:07 -436.116300 0.161315 BFGS: 454 16:52:07 -436.117052 0.139662 BFGS: 455 16:52:07 -436.117420 0.108995 BFGS: 456 16:52:07 -436.117548 0.086362 BFGS: 457 16:52:07 -436.117583 0.079472 BFGS: 458 16:52:07 -436.117597 0.078763 BFGS: 459 16:52:07 -436.117613 0.079755 BFGS: 460 16:52:08 -436.117641 0.081579 BFGS: 461 16:52:08 -436.117697 0.083727 BFGS: 462 16:52:08 -436.117817 0.084338 BFGS: 463 16:52:08 -436.118059 0.078573 BFGS: 464 16:52:08 -436.118439 0.071154 BFGS: 465 16:52:08 -436.118810 0.092282 BFGS: 466 16:52:08 -436.118958 0.086301 BFGS: 467 16:52:08 -436.118996 0.075309 BFGS: 468 16:52:08 -436.118999 0.075804 BFGS: 469 16:52:08 -436.119004 0.076464 BFGS: 470 16:52:08 -436.119014 0.077614 BFGS: 471 16:52:08 -436.119039 0.080269 BFGS: 472 16:52:08 -436.119100 0.085655 BFGS: 473 16:52:08 -436.119261 0.096870 BFGS: 474 16:52:08 -436.119679 0.118932 BFGS: 475 16:52:08 -436.120787 0.160582 BFGS: 476 16:52:08 -436.122839 0.207865 BFGS: 477 16:52:08 -436.125067 0.240697 BFGS: 478 16:52:08 -436.127477 0.265029 BFGS: 479 16:52:08 -436.130029 0.288242 BFGS: 480 16:52:08 -436.132642 0.313974 BFGS: 481 16:52:08 -436.135308 0.338907 BFGS: 482 16:52:08 -436.138023 0.362104 BFGS: 483 16:52:08 -436.140746 0.385621 BFGS: 484 16:52:08 -436.143524 0.408317 BFGS: 485 16:52:08 -436.146390 0.430435 BFGS: 486 16:52:08 -436.149245 0.451840 BFGS: 487 16:52:09 -436.152136 0.472589 BFGS: 488 16:52:09 -436.155042 0.492571 BFGS: 489 16:52:09 -436.157925 0.513448 BFGS: 490 16:52:09 -436.160804 0.534296 BFGS: 491 16:52:09 -436.163678 0.555062 BFGS: 492 16:52:09 -436.166547 0.575657 BFGS: 493 16:52:09 -436.169422 0.596032 BFGS: 494 16:52:09 -436.172291 0.615925 BFGS: 495 16:52:09 -436.175204 0.635692 BFGS: 496 16:52:09 -436.178072 0.654362 BFGS: 497 16:52:09 -436.180967 0.673355 BFGS: 498 16:52:09 -436.183868 0.691899 BFGS: 499 16:52:09 -436.186790 0.709687 BFGS: 500 16:52:09 -436.189746 0.726585 BFGS: 501 16:52:09 -436.192744 0.741688 BFGS: 502 16:52:09 -436.195786 0.755983 BFGS: 503 16:52:10 -436.198907 0.768583 BFGS: 504 16:52:10 -436.202145 0.779574 BFGS: 505 16:52:10 -436.205399 0.788684 BFGS: 506 16:52:10 -436.208855 0.796029 BFGS: 507 16:52:10 -436.212318 0.801667 BFGS: 508 16:52:10 -436.216027 0.804839 BFGS: 509 16:52:10 -436.219755 0.808275 BFGS: 510 16:52:10 -436.223866 0.807723 BFGS: 511 16:52:10 -436.227921 0.803783 BFGS: 512 16:52:10 -436.232350 0.804562 BFGS: 513 16:52:10 -436.236864 0.809653 BFGS: 514 16:52:10 -436.241634 0.806068 BFGS: 515 16:52:10 -436.246547 0.807058 BFGS: 516 16:52:10 -436.251785 0.795139 BFGS: 517 16:52:10 -436.257062 0.788949 BFGS: 518 16:52:10 -436.262659 0.770264 BFGS: 519 16:52:10 -436.268226 0.762857 BFGS: 520 16:52:10 -436.273917 0.741767 BFGS: 521 16:52:10 -436.279617 0.724358 BFGS: 522 16:52:10 -436.285495 0.715196 BFGS: 523 16:52:10 -436.291225 0.715888 BFGS: 524 16:52:11 -436.297306 0.694693 BFGS: 525 16:52:11 -436.302538 0.709669 BFGS: 526 16:52:11 -436.308622 0.663060 BFGS: 527 16:52:11 -436.313437 0.678580 BFGS: 528 16:52:11 -436.318882 0.639447 BFGS: 529 16:52:11 -436.323581 0.634026 BFGS: 530 16:52:11 -436.328078 0.612335 BFGS: 531 16:52:11 -436.332316 0.593088 BFGS: 532 16:52:11 -436.336328 0.572564 BFGS: 533 16:52:11 -436.340015 0.545974 BFGS: 534 16:52:12 -436.343428 0.521590 BFGS: 535 16:52:12 -436.346562 0.493194 BFGS: 536 16:52:12 -436.349425 0.468908 BFGS: 537 16:52:12 -436.352004 0.446824 BFGS: 538 16:52:12 -436.354387 0.424847 BFGS: 539 16:52:12 -436.356609 0.396698 BFGS: 540 16:52:12 -436.358614 0.375421 BFGS: 541 16:52:12 -436.360549 0.338707 BFGS: 542 16:52:12 -436.362190 0.328769 BFGS: 543 16:52:12 -436.363877 0.272288 BFGS: 544 16:52:13 -436.365223 0.277091 BFGS: 545 16:52:13 -436.366607 0.243164 BFGS: 546 16:52:13 -436.367834 0.221024 BFGS: 547 16:52:13 -436.368999 0.185051 BFGS: 548 16:52:13 -436.370047 0.173392 BFGS: 549 16:52:13 -436.370968 0.168000 BFGS: 550 16:52:13 -436.371822 0.151122 BFGS: 551 16:52:13 -436.372462 0.131201 BFGS: 552 16:52:13 -436.373001 0.087156 BFGS: 553 16:52:13 -436.373194 0.057301 BFGS: 554 16:52:14 -436.373340 0.035315 BFGS: 555 16:52:14 -436.373517 0.042810 BFGS: 556 16:52:14 -436.373547 0.010901 BFGS: 557 16:52:14 -436.373551 0.002512 BFGS: 558 16:52:14 -436.373552 0.001280 BFGS: 559 16:52:14 -436.373552 0.000319 BFGS: 560 16:52:14 -436.373552 0.000297 BFGS: 561 16:52:14 -436.373552 0.000125 BFGS: 562 16:52:14 -436.373552 0.000038 BFGS: 563 16:52:14 -436.373552 0.000013 BFGS: 564 16:52:15 -436.373552 0.000007 BFGS: 565 16:52:15 -436.373552 0.000001 BFGS: 566 16:52:15 -436.373552 0.000000 BFGS: 567 16:52:15 -436.373552 0.000000 BFGS: 568 16:52:15 -436.373552 0.000000 BFGS: 569 16:52:15 -436.373552 0.000000 BFGS: 570 16:52:15 -436.373552 0.000000 BFGS: 571 16:52:15 -436.373552 0.000000 BFGS: 572 16:52:15 -436.373552 0.000000 Minimization converged after 572 steps. Maximum force component: 5.487567384751687e-09 eV/Angstrom Maximum stress component: 2.056917019639895e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'Cl', 'I', 'I', 'I', 'I', 'K', 'K', 'K', 'K'] basis = [[0.43430953 0.25052474 0.63157547] [0.56569047 0.75052474 0.86842453] [0.56569047 0.74947526 0.36842453] [0.43430953 0.24947526 0.13157547] [0.03590395 0.64488612 0.70470218] [0.96409605 0.14488612 0.79529782] [0.96409605 0.35511388 0.29529782] [0.03590395 0.85511388 0.20470218] [0.61824146 0.34963335 0.01736591] [0.38175854 0.84963335 0.48263409] [0.38175854 0.65036665 0.98263409] [0.61824146 0.15036665 0.51736591] [0.13258047 0.24849997 0.6618063 ] [0.86741953 0.74849997 0.8381937 ] [0.86741953 0.75150003 0.3381937 ] [0.13258047 0.25150003 0.1618063 ] [0.21340639 0.68852769 0.34847823] [0.78659361 0.18852769 0.15152177] [0.78659361 0.31147231 0.65152177] [0.21340639 0.81147231 0.84847823] [0.26058182 0.04980791 0.56068409] [0.73941818 0.54980791 0.93931591] [0.73941818 0.95019209 0.43931591] [0.26058182 0.45019209 0.06068409]] cellpar = Cell([[5.766792662076246, -4.7781473380177567e-17, -3.3018231530616635], [6.0959930059083285e-19, 13.56550588357287, -8.385069961775598e-17], [0.027201507262656053, -6.2410050856366915e-18, 4.059525061220681]]) forces = [[ 5.48756738e-09 -4.16635836e-09 7.35361174e-10] [-5.48756738e-09 -4.16635836e-09 -7.35361174e-10] [-5.48756738e-09 4.16635836e-09 -7.35361174e-10] [ 5.48756738e-09 4.16635836e-09 7.35361174e-10] [-3.65569174e-09 -7.92780838e-10 4.15818099e-10] [ 3.65569174e-09 -7.92780838e-10 -4.15818099e-10] [ 3.65569174e-09 7.92780838e-10 -4.15818099e-10] [-3.65569174e-09 7.92780838e-10 4.15818099e-10] [-4.41601455e-09 -1.40485911e-09 5.28983676e-10] [ 4.41601455e-09 -1.40485911e-09 -5.28983676e-10] [ 4.41601455e-09 1.40485911e-09 -5.28983676e-10] [-4.41601455e-09 1.40485911e-09 5.28983676e-10] [-3.78634394e-09 -7.98053767e-10 -1.53086717e-09] [ 3.78634394e-09 -7.98053767e-10 1.53086717e-09] [ 3.78634394e-09 7.98053767e-10 1.53086717e-09] [-3.78634394e-09 7.98053767e-10 -1.53086717e-09] [ 1.85739254e-10 -1.29386812e-09 7.42087248e-10] [-1.85739254e-10 -1.29386812e-09 -7.42087248e-10] [-1.85739254e-10 1.29386812e-09 -7.42087248e-10] [ 1.85739254e-10 1.29386812e-09 7.42087248e-10] [ 4.36823919e-10 2.25985842e-09 6.91471925e-10] [-4.36823919e-10 2.25985842e-09 -6.91471925e-10] [-4.36823919e-10 -2.25985842e-09 -6.91471925e-10] [ 4.36823919e-10 -2.25985842e-09 6.91471925e-10]] stress = [ 4.49934502e-11 2.05691702e-10 -1.45661653e-10 -9.71103312e-27 -1.95167683e-10 -1.29740168e-26] energy per atom = -18.182231320159264 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0