element(s): ['Rb'] AFLOW prototype label: A_oC52_20_a6c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.3047', '0.66903408', '1.6328421', '0.10488746', '0.86109402', '0.73078471', '0.9934027', '0.12114209', '0.59332739', '0.93071311', '0.89356331', '0.47724685', '0.83043387', '0.39029415', '0.52206998', '0.853448', '0.13666906', '0.79439003', '0.79115743', '0.14658854', '0.23364616', '0.83421008'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] representative atom coordinates = [[0.10488746 0. 0. ] [0.36109402 0.23078471 0.9934027 ] [0.62114209 0.09332739 0.93071311] [0.39356331 0.97724685 0.83043387] [0.89029415 0.02206998 0.853448 ] [0.63666906 0.29439003 0.79115743] [0.64658854 0.73364616 0.83421008]] spacegroup = 20 cell = [[16.3047, 0, 0], [0, 10.9084, 0], [0, 0, 26.623]] ========================================= Step Time Energy fmax BFGS: 0 16:38:13 -119.967952 3.4869 BFGS: 1 16:38:13 -120.455319 3.4946 BFGS: 2 16:38:13 -120.943464 3.5017 BFGS: 3 16:38:13 -121.431027 3.5086 BFGS: 4 16:38:13 -121.918225 3.5153 BFGS: 5 16:38:13 -122.405225 3.5217 BFGS: 6 16:38:13 -122.892015 3.5279 BFGS: 7 16:38:13 -123.378600 3.5344 BFGS: 8 16:38:13 -123.864947 3.5405 BFGS: 9 16:38:13 -124.351059 3.5461 BFGS: 10 16:38:13 -124.836895 3.5515 BFGS: 11 16:38:13 -125.322442 3.5570 BFGS: 12 16:38:13 -125.807628 3.5618 BFGS: 13 16:38:13 -126.292404 3.5664 BFGS: 14 16:38:13 -126.776766 3.5708 BFGS: 15 16:38:13 -127.260745 3.5749 BFGS: 16 16:38:13 -127.744234 3.5788 BFGS: 17 16:38:13 -128.227206 3.5825 BFGS: 18 16:38:13 -128.709644 3.5858 BFGS: 19 16:38:13 -129.191473 3.5890 BFGS: 20 16:38:13 -129.672729 3.5921 BFGS: 21 16:38:13 -130.153352 3.5945 BFGS: 22 16:38:13 -130.633238 3.5968 BFGS: 23 16:38:13 -131.112356 3.5988 BFGS: 24 16:38:13 -131.590658 3.6005 BFGS: 25 16:38:13 -132.068171 3.6022 BFGS: 26 16:38:13 -132.544829 3.6034 BFGS: 27 16:38:13 -133.020594 3.6039 BFGS: 28 16:38:13 -133.495430 3.6041 BFGS: 29 16:38:13 -133.969274 3.6040 BFGS: 30 16:38:13 -134.442142 3.6036 BFGS: 31 16:38:13 -134.913986 3.6026 BFGS: 32 16:38:13 -135.384747 3.6016 BFGS: 33 16:38:13 -135.854406 3.5999 BFGS: 34 16:38:13 -136.322905 3.5978 BFGS: 35 16:38:13 -136.790207 3.5953 BFGS: 36 16:38:13 -137.256270 3.5924 BFGS: 37 16:38:13 -137.721066 3.5895 BFGS: 38 16:38:13 -138.184551 3.5859 BFGS: 39 16:38:13 -138.646698 3.5819 BFGS: 40 16:38:13 -139.107453 3.5802 BFGS: 41 16:38:13 -139.566682 3.5753 BFGS: 42 16:38:13 -140.024454 3.5698 BFGS: 43 16:38:13 -140.480708 3.5637 BFGS: 44 16:38:13 -140.935442 3.5584 BFGS: 45 16:38:13 -141.388571 3.5514 BFGS: 46 16:38:13 -141.840077 3.5443 BFGS: 47 16:38:13 -142.289881 3.5366 BFGS: 48 16:38:13 -142.737979 3.5284 BFGS: 49 16:38:13 -143.184330 3.5196 BFGS: 50 16:38:13 -143.628857 3.5104 BFGS: 51 16:38:13 -144.071559 3.5009 BFGS: 52 16:38:13 -144.512349 3.4903 BFGS: 53 16:38:13 -144.951218 3.4796 BFGS: 54 16:38:13 -145.388125 3.4679 BFGS: 55 16:38:13 -145.823034 3.4563 BFGS: 56 16:38:14 -146.255867 3.4439 BFGS: 57 16:38:14 -146.686643 3.4315 BFGS: 58 16:38:14 -147.115206 3.4179 BFGS: 59 16:38:14 -147.541511 3.4036 BFGS: 60 16:38:14 -147.965503 3.3884 BFGS: 61 16:38:14 -148.387194 3.3730 BFGS: 62 16:38:14 -148.806500 3.3574 BFGS: 63 16:38:14 -149.223315 3.3403 BFGS: 64 16:38:14 -149.637618 3.3228 BFGS: 65 16:38:14 -150.049436 3.3047 BFGS: 66 16:38:14 -150.458720 3.2860 BFGS: 67 16:38:14 -150.865428 3.2665 BFGS: 68 16:38:14 -151.269395 3.2463 BFGS: 69 16:38:14 -151.670604 3.2259 BFGS: 70 16:38:14 -152.068989 3.2040 BFGS: 71 16:38:14 -152.464426 3.1814 BFGS: 72 16:38:14 -152.856850 3.1581 BFGS: 73 16:38:14 -153.246198 3.1340 BFGS: 74 16:38:14 -153.632425 3.1094 BFGS: 75 16:38:14 -154.015469 3.0839 BFGS: 76 16:38:14 -154.395277 3.0578 BFGS: 77 16:38:14 -154.771767 3.0310 BFGS: 78 16:38:14 -155.144923 3.0032 BFGS: 79 16:38:14 -155.514644 2.9748 BFGS: 80 16:38:14 -155.880811 2.9451 BFGS: 81 16:38:14 -156.243412 2.9146 BFGS: 82 16:38:14 -156.602339 2.8833 BFGS: 83 16:38:14 -156.957533 2.8517 BFGS: 84 16:38:14 -157.308944 2.8193 BFGS: 85 16:38:14 -157.656468 2.7857 BFGS: 86 16:38:14 -158.000034 2.7509 BFGS: 87 16:38:14 -158.339554 2.7153 BFGS: 88 16:38:14 -158.674880 2.6785 BFGS: 89 16:38:14 -159.006038 2.6416 BFGS: 90 16:38:14 -159.332847 2.6029 BFGS: 91 16:38:14 -159.655260 2.5632 BFGS: 92 16:38:14 -159.973191 2.5226 BFGS: 93 16:38:14 -160.286556 2.4808 BFGS: 94 16:38:14 -160.595281 2.4389 BFGS: 95 16:38:14 -160.899222 2.3953 BFGS: 96 16:38:14 -161.198276 2.3502 BFGS: 97 16:38:14 -161.492370 2.3041 BFGS: 98 16:38:14 -161.781419 2.2587 BFGS: 99 16:38:14 -162.065294 2.2160 BFGS: 100 16:38:14 -162.343935 2.1730 BFGS: 101 16:38:14 -162.617221 2.1284 BFGS: 102 16:38:14 -162.885106 2.0830 BFGS: 103 16:38:14 -163.147469 2.0362 BFGS: 104 16:38:14 -163.404173 1.9881 BFGS: 105 16:38:14 -163.655084 1.9391 BFGS: 106 16:38:14 -163.900156 1.8890 BFGS: 107 16:38:14 -164.139327 1.8489 BFGS: 108 16:38:14 -164.372531 1.8665 BFGS: 109 16:38:14 -164.599615 1.8837 BFGS: 110 16:38:14 -164.820488 1.9006 BFGS: 111 16:38:14 -165.035028 1.9171 BFGS: 112 16:38:14 -165.243256 1.9332 BFGS: 113 16:38:14 -165.445041 1.9490 BFGS: 114 16:38:14 -165.640317 1.9645 BFGS: 115 16:38:14 -165.829043 1.9792 BFGS: 116 16:38:14 -166.010857 1.9936 BFGS: 117 16:38:14 -166.185677 2.0074 BFGS: 118 16:38:14 -166.353559 2.0205 BFGS: 119 16:38:14 -166.514593 2.0331 BFGS: 120 16:38:15 -166.668909 2.0449 BFGS: 121 16:38:15 -166.816638 2.0559 BFGS: 122 16:38:15 -166.957938 2.0662 BFGS: 123 16:38:15 -167.093016 2.0756 BFGS: 124 16:38:15 -167.222158 2.0841 BFGS: 125 16:38:15 -167.345742 2.0915 BFGS: 126 16:38:15 -167.464224 2.0979 BFGS: 127 16:38:15 -167.578066 2.1028 BFGS: 128 16:38:15 -167.687894 2.1065 BFGS: 129 16:38:15 -167.794433 2.1085 BFGS: 130 16:38:15 -167.898505 2.1089 BFGS: 131 16:38:15 -168.001126 2.1072 BFGS: 132 16:38:15 -168.103391 2.1033 BFGS: 133 16:38:15 -168.206544 2.0965 BFGS: 134 16:38:15 -168.312002 2.0867 BFGS: 135 16:38:15 -168.421233 2.0733 BFGS: 136 16:38:15 -168.535830 2.0557 BFGS: 137 16:38:15 -168.657452 2.0330 BFGS: 138 16:38:15 -168.787927 2.0043 BFGS: 139 16:38:15 -168.929211 1.9680 BFGS: 140 16:38:15 -169.083354 1.9225 BFGS: 141 16:38:15 -169.252615 1.8650 BFGS: 142 16:38:15 -169.439888 1.7914 BFGS: 143 16:38:15 -169.649135 1.6953 BFGS: 144 16:38:15 -169.885712 1.5654 BFGS: 145 16:38:15 -170.159296 1.3785 BFGS: 146 16:38:15 -170.490028 1.0704 BFGS: 147 16:38:15 -170.868352 0.9119 BFGS: 148 16:38:15 -171.103335 0.7938 BFGS: 149 16:38:15 -171.263707 0.6681 BFGS: 150 16:38:15 -171.390342 0.5513 BFGS: 151 16:38:15 -171.495167 0.4389 BFGS: 152 16:38:15 -171.580710 0.3293 BFGS: 153 16:38:15 -171.648234 0.2260 BFGS: 154 16:38:15 -171.698887 0.1883 BFGS: 155 16:38:15 -171.733891 0.1905 BFGS: 156 16:38:15 -171.755436 0.2742 BFGS: 157 16:38:15 -171.766471 0.3079 BFGS: 158 16:38:15 -171.786023 0.3224 BFGS: 159 16:38:15 -171.817665 0.2815 BFGS: 160 16:38:15 -171.841791 0.1954 BFGS: 161 16:38:15 -171.856162 0.1251 BFGS: 162 16:38:15 -171.862454 0.0622 BFGS: 163 16:38:15 -171.863700 0.0521 BFGS: 164 16:38:15 -171.865026 0.0537 BFGS: 165 16:38:15 -171.865775 0.0479 BFGS: 166 16:38:15 -171.866423 0.0389 BFGS: 167 16:38:15 -171.866932 0.0416 BFGS: 168 16:38:15 -171.867661 0.0458 BFGS: 169 16:38:15 -171.868522 0.0439 BFGS: 170 16:38:15 -171.869415 0.0350 BFGS: 171 16:38:15 -171.870131 0.0391 BFGS: 172 16:38:15 -171.870841 0.0473 BFGS: 173 16:38:15 -171.871603 0.0536 BFGS: 174 16:38:15 -171.872374 0.0561 BFGS: 175 16:38:15 -171.873049 0.0531 BFGS: 176 16:38:15 -171.873768 0.0471 BFGS: 177 16:38:15 -171.874927 0.0410 BFGS: 178 16:38:15 -171.876787 0.0409 BFGS: 179 16:38:15 -171.879448 0.0443 BFGS: 180 16:38:15 -171.882281 0.0555 BFGS: 181 16:38:15 -171.885188 0.0722 BFGS: 182 16:38:15 -171.888110 0.0791 BFGS: 183 16:38:16 -171.891040 0.0736 BFGS: 184 16:38:16 -171.893824 0.0589 BFGS: 185 16:38:16 -171.896173 0.0511 BFGS: 186 16:38:16 -171.897748 0.0510 BFGS: 187 16:38:16 -171.899271 0.0519 BFGS: 188 16:38:16 -171.901481 0.0468 BFGS: 189 16:38:16 -171.903777 0.0492 BFGS: 190 16:38:16 -171.906301 0.0659 BFGS: 191 16:38:16 -171.908866 0.0795 BFGS: 192 16:38:16 -171.911507 0.0911 BFGS: 193 16:38:16 -171.914074 0.1015 BFGS: 194 16:38:16 -171.916683 0.1115 BFGS: 195 16:38:16 -171.919708 0.1217 BFGS: 196 16:38:16 -171.924198 0.1334 BFGS: 197 16:38:16 -171.928770 0.1435 BFGS: 198 16:38:16 -171.933742 0.1531 BFGS: 199 16:38:16 -171.939202 0.1622 BFGS: 200 16:38:16 -171.945365 0.1711 BFGS: 201 16:38:16 -171.952164 0.1793 BFGS: 202 16:38:16 -171.959687 0.1870 BFGS: 203 16:38:16 -171.968014 0.1944 BFGS: 204 16:38:16 -171.977189 0.2013 BFGS: 205 16:38:16 -171.987328 0.2078 BFGS: 206 16:38:16 -171.998492 0.2140 BFGS: 207 16:38:16 -172.010693 0.2199 BFGS: 208 16:38:16 -172.024013 0.2254 BFGS: 209 16:38:16 -172.038483 0.2306 BFGS: 210 16:38:16 -172.054103 0.2356 BFGS: 211 16:38:16 -172.070956 0.2403 BFGS: 212 16:38:16 -172.089041 0.2448 BFGS: 213 16:38:16 -172.108482 0.2493 BFGS: 214 16:38:16 -172.129226 0.2533 BFGS: 215 16:38:16 -172.151347 0.2571 BFGS: 216 16:38:16 -172.174849 0.2607 BFGS: 217 16:38:16 -172.199827 0.2640 BFGS: 218 16:38:16 -172.226333 0.2672 BFGS: 219 16:38:16 -172.254321 0.2702 BFGS: 220 16:38:16 -172.283794 0.2729 BFGS: 221 16:38:16 -172.314757 0.2755 BFGS: 222 16:38:16 -172.347274 0.2779 BFGS: 223 16:38:16 -172.381320 0.2800 BFGS: 224 16:38:16 -172.416979 0.2820 BFGS: 225 16:38:16 -172.454158 0.2839 BFGS: 226 16:38:16 -172.492958 0.2856 BFGS: 227 16:38:16 -172.533316 0.2871 BFGS: 228 16:38:16 -172.575296 0.2884 BFGS: 229 16:38:16 -172.618790 0.2894 BFGS: 230 16:38:16 -172.663824 0.2902 BFGS: 231 16:38:16 -172.710343 0.2909 BFGS: 232 16:38:16 -172.758327 0.2913 BFGS: 233 16:38:16 -172.807681 0.2918 BFGS: 234 16:38:16 -172.858542 0.2919 BFGS: 235 16:38:16 -172.910621 0.2919 BFGS: 236 16:38:16 -172.964051 0.2924 BFGS: 237 16:38:16 -173.018600 0.2938 BFGS: 238 16:38:16 -173.074178 0.2948 BFGS: 239 16:38:16 -173.130705 0.2957 BFGS: 240 16:38:16 -173.188210 0.2963 BFGS: 241 16:38:16 -173.246457 0.2968 BFGS: 242 16:38:16 -173.305312 0.2969 BFGS: 243 16:38:16 -173.364836 0.2970 BFGS: 244 16:38:17 -173.424714 0.2976 BFGS: 245 16:38:17 -173.484587 0.3088 BFGS: 246 16:38:17 -173.544466 0.3213 BFGS: 247 16:38:17 -173.603934 0.3334 BFGS: 248 16:38:17 -173.663023 0.3458 BFGS: 249 16:38:17 -173.721583 0.3584 BFGS: 250 16:38:17 -173.779498 0.3708 BFGS: 251 16:38:17 -173.836756 0.3838 BFGS: 252 16:38:17 -173.893088 0.3970 BFGS: 253 16:38:17 -173.948384 0.4103 BFGS: 254 16:38:17 -174.002528 0.4240 BFGS: 255 16:38:17 -174.055179 0.4372 BFGS: 256 16:38:17 -174.106642 0.4511 BFGS: 257 16:38:17 -174.156482 0.4645 BFGS: 258 16:38:17 -174.204762 0.4785 BFGS: 259 16:38:17 -174.251331 0.4922 BFGS: 260 16:38:17 -174.296148 0.5061 BFGS: 261 16:38:17 -174.339034 0.5198 BFGS: 262 16:38:17 -174.380005 0.5336 BFGS: 263 16:38:17 -174.419046 0.5476 BFGS: 264 16:38:17 -174.456029 0.5617 BFGS: 265 16:38:17 -174.490909 0.5753 BFGS: 266 16:38:17 -174.523831 0.5890 BFGS: 267 16:38:17 -174.554800 0.6026 BFGS: 268 16:38:17 -174.583827 0.6158 BFGS: 269 16:38:17 -174.611150 0.6290 BFGS: 270 16:38:17 -174.636858 0.6421 BFGS: 271 16:38:17 -174.661183 0.6548 BFGS: 272 16:38:17 -174.684381 0.6675 BFGS: 273 16:38:17 -174.706716 0.6788 BFGS: 274 16:38:17 -174.728646 0.6911 BFGS: 275 16:38:17 -174.750566 0.7022 BFGS: 276 16:38:17 -174.772965 0.7132 BFGS: 277 16:38:17 -174.796415 0.7237 BFGS: 278 16:38:17 -174.821324 0.7340 BFGS: 279 16:38:17 -174.848346 0.7432 BFGS: 280 16:38:17 -174.877934 0.7520 BFGS: 281 16:38:17 -174.910695 0.7595 BFGS: 282 16:38:17 -174.946820 0.7671 BFGS: 283 16:38:17 -174.986299 0.7714 BFGS: 284 16:38:17 -175.029173 0.7767 BFGS: 285 16:38:17 -175.074714 0.7773 BFGS: 286 16:38:17 -175.122073 0.7785 BFGS: 287 16:38:17 -175.169305 0.7726 BFGS: 288 16:38:17 -175.208974 0.7672 BFGS: 289 16:38:17 -175.239325 0.7479 BFGS: 290 16:38:17 -175.264664 0.7339 BFGS: 291 16:38:17 -175.290736 0.7386 BFGS: 292 16:38:17 -175.354010 0.8007 BFGS: 293 16:38:17 -175.406357 0.8186 BFGS: 294 16:38:17 -175.464447 0.8159 BFGS: 295 16:38:17 -175.531553 0.7990 BFGS: 296 16:38:17 -175.601663 0.7732 BFGS: 297 16:38:17 -175.667693 0.7460 BFGS: 298 16:38:17 -175.719639 0.7260 BFGS: 299 16:38:17 -175.764622 0.7111 BFGS: 300 16:38:17 -175.806073 0.6997 BFGS: 301 16:38:17 -175.845591 0.6907 BFGS: 302 16:38:17 -175.883943 0.6837 BFGS: 303 16:38:17 -175.921579 0.6778 BFGS: 304 16:38:17 -175.958722 0.6731 BFGS: 305 16:38:17 -175.995529 0.6688 BFGS: 306 16:38:18 -176.032153 0.6650 BFGS: 307 16:38:18 -176.068735 0.6629 BFGS: 308 16:38:18 -176.105138 0.6597 BFGS: 309 16:38:18 -176.141627 0.6568 BFGS: 310 16:38:18 -176.178149 0.6539 BFGS: 311 16:38:18 -176.214936 0.6513 BFGS: 312 16:38:18 -176.251733 0.6494 BFGS: 313 16:38:18 -176.288728 0.6460 BFGS: 314 16:38:18 -176.326050 0.6431 BFGS: 315 16:38:18 -176.363819 0.6403 BFGS: 316 16:38:18 -176.401843 0.6365 BFGS: 317 16:38:18 -176.440209 0.6326 BFGS: 318 16:38:18 -176.478919 0.6292 BFGS: 319 16:38:18 -176.517980 0.6251 BFGS: 320 16:38:18 -176.557457 0.6220 BFGS: 321 16:38:18 -176.597310 0.6174 BFGS: 322 16:38:18 -176.637661 0.6126 BFGS: 323 16:38:18 -176.678594 0.6088 BFGS: 324 16:38:18 -176.720025 0.6046 BFGS: 325 16:38:18 -176.761890 0.6002 BFGS: 326 16:38:18 -176.804215 0.5959 BFGS: 327 16:38:18 -176.847008 0.5906 BFGS: 328 16:38:18 -176.890453 0.5867 BFGS: 329 16:38:18 -176.934322 0.5816 BFGS: 330 16:38:18 -176.978863 0.5763 BFGS: 331 16:38:18 -177.024073 0.5713 BFGS: 332 16:38:18 -177.069905 0.5660 BFGS: 333 16:38:18 -177.116439 0.5614 BFGS: 334 16:38:18 -177.163555 0.5557 BFGS: 335 16:38:18 -177.211468 0.5503 BFGS: 336 16:38:18 -177.260046 0.5450 BFGS: 337 16:38:18 -177.309250 0.5397 BFGS: 338 16:38:18 -177.359177 0.5345 BFGS: 339 16:38:18 -177.409843 0.5293 BFGS: 340 16:38:18 -177.461222 0.5243 BFGS: 341 16:38:18 -177.513373 0.5197 BFGS: 342 16:38:18 -177.566195 0.5150 BFGS: 343 16:38:18 -177.619844 0.5100 BFGS: 344 16:38:18 -177.674247 0.5053 BFGS: 345 16:38:18 -177.729389 0.5005 BFGS: 346 16:38:18 -177.785293 0.4962 BFGS: 347 16:38:18 -177.841905 0.4909 BFGS: 348 16:38:18 -177.899474 0.4867 BFGS: 349 16:38:18 -177.957805 0.4818 BFGS: 350 16:38:18 -178.016905 0.4773 BFGS: 351 16:38:18 -178.076930 0.4730 BFGS: 352 16:38:18 -178.137603 0.4685 BFGS: 353 16:38:18 -178.199338 0.4657 BFGS: 354 16:38:18 -178.261236 0.4609 BFGS: 355 16:38:18 -178.323973 0.4567 BFGS: 356 16:38:18 -178.386774 0.4514 BFGS: 357 16:38:18 -178.449796 0.4463 BFGS: 358 16:38:18 -178.512441 0.4396 BFGS: 359 16:38:18 -178.574951 0.4322 BFGS: 360 16:38:18 -178.636889 0.4238 BFGS: 361 16:38:18 -178.697936 0.4140 BFGS: 362 16:38:18 -178.758067 0.4031 BFGS: 363 16:38:18 -178.816664 0.3902 BFGS: 364 16:38:18 -178.873801 0.3771 BFGS: 365 16:38:18 -178.928977 0.3615 BFGS: 366 16:38:18 -178.982287 0.3478 BFGS: 367 16:38:19 -179.032757 0.3280 BFGS: 368 16:38:19 -179.081021 0.3067 BFGS: 369 16:38:19 -179.126583 0.2837 BFGS: 370 16:38:19 -179.169103 0.2591 BFGS: 371 16:38:19 -179.208489 0.2332 BFGS: 372 16:38:19 -179.244504 0.2057 BFGS: 373 16:38:19 -179.277177 0.1769 BFGS: 374 16:38:19 -179.306378 0.1626 BFGS: 375 16:38:19 -179.332327 0.1607 BFGS: 376 16:38:19 -179.355165 0.1681 BFGS: 377 16:38:19 -179.375304 0.1746 BFGS: 378 16:38:19 -179.393356 0.1832 BFGS: 379 16:38:19 -179.410228 0.1907 BFGS: 380 16:38:19 -179.426952 0.2007 BFGS: 381 16:38:19 -179.445253 0.2081 BFGS: 382 16:38:19 -179.466260 0.2177 BFGS: 383 16:38:19 -179.492154 0.2210 BFGS: 384 16:38:19 -179.524274 0.2237 BFGS: 385 16:38:19 -179.563588 0.2823 BFGS: 386 16:38:19 -179.597489 0.2991 BFGS: 387 16:38:19 -179.631849 0.2851 BFGS: 388 16:38:19 -179.672084 0.2388 BFGS: 389 16:38:19 -179.724506 0.2763 BFGS: 390 16:38:19 -179.761048 0.3100 BFGS: 391 16:38:19 -179.790931 0.3295 BFGS: 392 16:38:19 -179.818893 0.3423 BFGS: 393 16:38:19 -179.846484 0.3514 BFGS: 394 16:38:19 -179.873878 0.3584 BFGS: 395 16:38:19 -179.901376 0.3627 BFGS: 396 16:38:19 -179.928900 0.3659 BFGS: 397 16:38:19 -179.956851 0.3679 BFGS: 398 16:38:19 -179.985024 0.3688 BFGS: 399 16:38:19 -180.014420 0.3685 BFGS: 400 16:38:19 -180.044963 0.3673 BFGS: 401 16:38:19 -180.077511 0.3800 BFGS: 402 16:38:19 -180.113105 0.4143 BFGS: 403 16:38:19 -180.152453 0.4486 BFGS: 404 16:38:19 -180.195199 0.4806 BFGS: 405 16:38:19 -180.240293 0.5057 BFGS: 406 16:38:19 -180.289292 0.5238 BFGS: 407 16:38:19 -180.343206 0.5315 BFGS: 408 16:38:19 -180.402949 0.5306 BFGS: 409 16:38:19 -180.467917 0.5159 BFGS: 410 16:38:19 -180.539686 0.4874 BFGS: 411 16:38:19 -180.603170 0.4489 BFGS: 412 16:38:19 -180.650684 0.4118 BFGS: 413 16:38:19 -180.697543 0.3705 BFGS: 414 16:38:19 -180.735892 0.3305 BFGS: 415 16:38:19 -180.776570 0.2870 BFGS: 416 16:38:19 -180.811012 0.2453 BFGS: 417 16:38:19 -180.848516 0.2114 BFGS: 418 16:38:19 -180.881323 0.1983 BFGS: 419 16:38:20 -180.917931 0.2217 BFGS: 420 16:38:20 -180.952506 0.2330 BFGS: 421 16:38:20 -180.992079 0.2552 BFGS: 422 16:38:20 -181.032295 0.2688 BFGS: 423 16:38:20 -181.078730 0.2897 BFGS: 424 16:38:20 -181.128281 0.3277 BFGS: 425 16:38:20 -181.185213 0.3787 BFGS: 426 16:38:20 -181.244694 0.4215 BFGS: 427 16:38:20 -181.305264 0.4540 BFGS: 428 16:38:20 -181.368685 0.4784 BFGS: 429 16:38:20 -181.434833 0.4947 BFGS: 430 16:38:20 -181.504070 0.5038 BFGS: 431 16:38:20 -181.576824 0.5059 BFGS: 432 16:38:20 -181.652868 0.5016 BFGS: 433 16:38:20 -181.732081 0.5476 BFGS: 434 16:38:20 -181.814248 0.5934 BFGS: 435 16:38:20 -181.899830 0.6364 BFGS: 436 16:38:20 -181.988393 0.6763 BFGS: 437 16:38:20 -182.080302 0.7129 BFGS: 438 16:38:20 -182.174793 0.7469 BFGS: 439 16:38:20 -182.274181 0.7781 BFGS: 440 16:38:20 -182.376707 0.8037 BFGS: 441 16:38:20 -182.469888 0.8215 BFGS: 442 16:38:20 -182.549770 0.8292 BFGS: 443 16:38:20 -182.630451 0.8303 BFGS: 444 16:38:20 -182.695400 0.8202 BFGS: 445 16:38:20 -182.768291 0.8025 BFGS: 446 16:38:20 -182.817056 0.7801 BFGS: 447 16:38:20 -182.876050 0.7484 BFGS: 448 16:38:20 -182.932434 0.7108 BFGS: 449 16:38:20 -182.979748 0.6765 BFGS: 450 16:38:20 -183.022940 0.6436 BFGS: 451 16:38:20 -183.063465 0.6121 BFGS: 452 16:38:20 -183.102310 0.5811 BFGS: 453 16:38:20 -183.139858 0.5506 BFGS: 454 16:38:20 -183.176431 0.5206 BFGS: 455 16:38:20 -183.212085 0.4905 BFGS: 456 16:38:20 -183.247076 0.4613 BFGS: 457 16:38:20 -183.281271 0.4316 BFGS: 458 16:38:20 -183.314948 0.4022 BFGS: 459 16:38:20 -183.348038 0.3729 BFGS: 460 16:38:20 -183.380570 0.3472 BFGS: 461 16:38:20 -183.412643 0.3320 BFGS: 462 16:38:20 -183.444307 0.3159 BFGS: 463 16:38:20 -183.475412 0.2993 BFGS: 464 16:38:20 -183.506098 0.2819 BFGS: 465 16:38:21 -183.536380 0.2641 BFGS: 466 16:38:21 -183.566153 0.2455 BFGS: 467 16:38:21 -183.595551 0.2439 BFGS: 468 16:38:21 -183.624461 0.2432 BFGS: 469 16:38:21 -183.652844 0.2408 BFGS: 470 16:38:21 -183.680635 0.2363 BFGS: 471 16:38:21 -183.707671 0.2299 BFGS: 472 16:38:21 -183.734001 0.2209 BFGS: 473 16:38:21 -183.759256 0.2092 BFGS: 474 16:38:21 -183.783548 0.1942 BFGS: 475 16:38:21 -183.806574 0.1747 BFGS: 476 16:38:21 -183.827952 0.1493 BFGS: 477 16:38:21 -183.847032 0.1138 BFGS: 478 16:38:21 -183.861086 0.1060 BFGS: 479 16:38:21 -183.866177 0.0878 BFGS: 480 16:38:21 -183.873275 0.0467 BFGS: 481 16:38:21 -183.876180 0.0294 BFGS: 482 16:38:21 -183.876821 0.0244 BFGS: 483 16:38:21 -183.877168 0.0217 BFGS: 484 16:38:21 -183.877773 0.0200 BFGS: 485 16:38:21 -183.878586 0.0172 BFGS: 486 16:38:21 -183.879036 0.0167 BFGS: 487 16:38:21 -183.879227 0.0136 BFGS: 488 16:38:21 -183.879338 0.0100 BFGS: 489 16:38:21 -183.879422 0.0055 BFGS: 490 16:38:21 -183.879462 0.0030 BFGS: 491 16:38:21 -183.879471 0.0029 BFGS: 492 16:38:21 -183.879474 0.0023 BFGS: 493 16:38:21 -183.879476 0.0014 BFGS: 494 16:38:21 -183.879477 0.0008 BFGS: 495 16:38:21 -183.879478 0.0007 BFGS: 496 16:38:21 -183.879478 0.0007 BFGS: 497 16:38:21 -183.879479 0.0007 BFGS: 498 16:38:21 -183.879479 0.0005 BFGS: 499 16:38:21 -183.879479 0.0004 BFGS: 500 16:38:21 -183.879479 0.0002 BFGS: 501 16:38:21 -183.879479 0.0002 BFGS: 502 16:38:21 -183.879479 0.0002 BFGS: 503 16:38:21 -183.879479 0.0001 BFGS: 504 16:38:21 -183.879479 0.0001 BFGS: 505 16:38:21 -183.879479 0.0000 BFGS: 506 16:38:21 -183.879479 0.0000 BFGS: 507 16:38:21 -183.879479 0.0000 BFGS: 508 16:38:21 -183.879479 0.0000 BFGS: 509 16:38:21 -183.879479 0.0000 BFGS: 510 16:38:21 -183.879479 0.0000 BFGS: 511 16:38:21 -183.879479 0.0000 BFGS: 512 16:38:21 -183.879479 0.0000 BFGS: 513 16:38:21 -183.879479 0.0000 BFGS: 514 16:38:21 -183.879479 0.0000 BFGS: 515 16:38:21 -183.879479 0.0000 BFGS: 516 16:38:22 -183.879479 0.0000 BFGS: 517 16:38:22 -183.879479 0.0000 BFGS: 518 16:38:22 -183.879479 0.0000 BFGS: 519 16:38:22 -183.879479 0.0000 Minimization converged after 519 steps. Maximum force component: 1.0813078159294046e-08 eV/Angstrom Maximum stress component: 9.83359007343643e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb', 'Rb'] basis = [[1.15747477e-01 0.00000000e+00 1.95785570e-32] [8.84252523e-01 0.00000000e+00 5.00000000e-01] [6.15747477e-01 5.00000000e-01 2.96620884e-32] [3.84252523e-01 5.00000000e-01 5.00000000e-01] [3.73137387e-01 2.34783207e-01 3.68206319e-02] [6.26862613e-01 7.65216793e-01 5.36820632e-01] [6.26862613e-01 2.34783207e-01 4.63179368e-01] [3.73137387e-01 7.65216793e-01 9.63179368e-01] [8.73137387e-01 7.34783207e-01 3.68206319e-02] [1.26862613e-01 2.65216793e-01 5.36820632e-01] [1.26862613e-01 7.34783207e-01 4.63179368e-01] [8.73137387e-01 2.65216793e-01 9.63179368e-01] [6.41464803e-01 9.72049569e-01 9.27095992e-01] [3.58535197e-01 2.79504310e-02 4.27095992e-01] [3.58535197e-01 9.72049569e-01 5.72904008e-01] [6.41464803e-01 2.79504310e-02 7.29040076e-02] [1.41464803e-01 4.72049569e-01 9.27095992e-01] [8.58535197e-01 5.27950431e-01 4.27095992e-01] [8.58535197e-01 4.72049569e-01 5.72904008e-01] [1.41464803e-01 5.27950431e-01 7.29040076e-02] [4.57001196e-01 7.89104487e-01 8.20521640e-01] [5.42998804e-01 2.10895513e-01 3.20521640e-01] [5.42998804e-01 7.89104487e-01 6.79478360e-01] [4.57001196e-01 2.10895513e-01 1.79478360e-01] [9.57001196e-01 2.89104487e-01 8.20521640e-01] [4.29988045e-02 7.10895513e-01 3.20521640e-01] [4.29988045e-02 2.89104487e-01 6.79478360e-01] [9.57001196e-01 7.10895513e-01 1.79478360e-01] [9.13813679e-01 7.85219657e-01 8.89737195e-01] [8.61863215e-02 2.14780343e-01 3.89737195e-01] [8.61863215e-02 7.85219657e-01 6.10262805e-01] [9.13813679e-01 2.14780343e-01 1.10262805e-01] [4.13813679e-01 2.85219657e-01 8.89737195e-01] [5.86186321e-01 7.14780343e-01 3.89737195e-01] [5.86186321e-01 2.85219657e-01 6.10262805e-01] [4.13813679e-01 7.14780343e-01 1.10262805e-01] [7.26546493e-01 9.71239036e-01 7.84792374e-01] [2.73453507e-01 2.87609642e-02 2.84792374e-01] [2.73453507e-01 9.71239036e-01 7.15207626e-01] [7.26546493e-01 2.87609642e-02 2.15207626e-01] [2.26546493e-01 4.71239036e-01 7.84792374e-01] [7.73453507e-01 5.28760964e-01 2.84792374e-01] [7.73453507e-01 4.71239036e-01 7.15207626e-01] [2.26546493e-01 5.28760964e-01 2.15207626e-01] [6.83633919e-01 4.64772210e-01 8.56149631e-01] [3.16366081e-01 5.35227790e-01 3.56149631e-01] [3.16366081e-01 4.64772210e-01 6.43850369e-01] [6.83633919e-01 5.35227790e-01 1.43850369e-01] [1.83633919e-01 9.64772210e-01 8.56149631e-01] [8.16366081e-01 3.52277899e-02 3.56149631e-01] [8.16366081e-01 9.64772210e-01 6.43850369e-01] [1.83633919e-01 3.52277899e-02 1.43850369e-01]] cellpar = Cell([14.558894783405947, 7.5224439896423405, 28.588040673227432]) forces = [[ 1.62861492e-09 0.00000000e+00 -2.81899846e-30] [-1.62861492e-09 0.00000000e+00 -2.81899846e-30] [ 1.62861492e-09 3.70885123e-31 0.00000000e+00] [-1.62861492e-09 0.00000000e+00 0.00000000e+00] [ 2.69131978e-09 -4.78090221e-09 -3.13492222e-09] [-2.69131978e-09 4.78090221e-09 -3.13492222e-09] [-2.69131978e-09 -4.78090221e-09 3.13492222e-09] [ 2.69131978e-09 4.78090221e-09 3.13492222e-09] [ 2.69131978e-09 -4.78090221e-09 -3.13492222e-09] [-2.69131978e-09 4.78090221e-09 -3.13492222e-09] [-2.69131978e-09 -4.78090221e-09 3.13492222e-09] [ 2.69131978e-09 4.78090221e-09 3.13492222e-09] [-7.72657146e-09 1.77158430e-09 -1.86174746e-09] [ 7.72657146e-09 -1.77158430e-09 -1.86174746e-09] [ 7.72657146e-09 1.77158430e-09 1.86174746e-09] [-7.72657146e-09 -1.77158430e-09 1.86174746e-09] [-7.72657146e-09 1.77158430e-09 -1.86174746e-09] [ 7.72657146e-09 -1.77158430e-09 -1.86174746e-09] [ 7.72657146e-09 1.77158430e-09 1.86174746e-09] [-7.72657146e-09 -1.77158430e-09 1.86174746e-09] [-1.08423407e-09 3.17417466e-09 -2.42677853e-10] [ 1.08423407e-09 -3.17417466e-09 -2.42677853e-10] [ 1.08423407e-09 3.17417466e-09 2.42677853e-10] [-1.08423407e-09 -3.17417466e-09 2.42677853e-10] [-1.08423407e-09 3.17417466e-09 -2.42677853e-10] [ 1.08423407e-09 -3.17417466e-09 -2.42677853e-10] [ 1.08423407e-09 3.17417466e-09 2.42677853e-10] [-1.08423407e-09 -3.17417466e-09 2.42677853e-10] [ 2.85707623e-09 -1.08130782e-08 8.75164668e-10] [-2.85707623e-09 1.08130782e-08 8.75164668e-10] [-2.85707623e-09 -1.08130782e-08 -8.75164668e-10] [ 2.85707623e-09 1.08130782e-08 -8.75164668e-10] [ 2.85707623e-09 -1.08130782e-08 8.75164668e-10] [-2.85707623e-09 1.08130782e-08 8.75164668e-10] [-2.85707623e-09 -1.08130782e-08 -8.75164668e-10] [ 2.85707623e-09 1.08130782e-08 -8.75164668e-10] [ 4.30059338e-09 4.74748056e-09 2.76295316e-09] [-4.30059338e-09 -4.74748056e-09 2.76295316e-09] [-4.30059338e-09 4.74748056e-09 -2.76295316e-09] [ 4.30059338e-09 -4.74748056e-09 -2.76295316e-09] [ 4.30059338e-09 4.74748056e-09 2.76295316e-09] [-4.30059338e-09 -4.74748056e-09 2.76295316e-09] [-4.30059338e-09 4.74748056e-09 -2.76295316e-09] [ 4.30059338e-09 -4.74748056e-09 -2.76295316e-09] [ 3.58135518e-09 -8.01304739e-09 -5.14512813e-09] [-3.58135518e-09 8.01304739e-09 -5.14512813e-09] [-3.58135518e-09 -8.01304739e-09 5.14512813e-09] [ 3.58135518e-09 8.01304739e-09 5.14512813e-09] [ 3.58135518e-09 -8.01304739e-09 -5.14512813e-09] [-3.58135518e-09 8.01304739e-09 -5.14512813e-09] [-3.58135518e-09 -8.01304739e-09 5.14512813e-09] [ 3.58135518e-09 8.01304739e-09 5.14512813e-09]] stress = [-9.83359007e-11 6.21935888e-11 3.34917206e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.536143831372194 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0