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 16:47:51 -119.967952 3.486948 BFGS: 1 16:47:51 -120.455319 3.494640 BFGS: 2 16:47:51 -120.943464 3.501679 BFGS: 3 16:47:51 -121.431027 3.508566 BFGS: 4 16:47:52 -121.918225 3.515279 BFGS: 5 16:47:52 -122.405225 3.521696 BFGS: 6 16:47:52 -122.892015 3.527888 BFGS: 7 16:47:52 -123.378600 3.534406 BFGS: 8 16:47:52 -123.864947 3.540459 BFGS: 9 16:47:52 -124.351059 3.546119 BFGS: 10 16:47:52 -124.836895 3.551479 BFGS: 11 16:47:53 -125.322442 3.556959 BFGS: 12 16:47:53 -125.807628 3.561823 BFGS: 13 16:47:53 -126.292404 3.566441 BFGS: 14 16:47:53 -126.776766 3.570806 BFGS: 15 16:47:53 -127.260745 3.574942 BFGS: 16 16:47:54 -127.744234 3.578809 BFGS: 17 16:47:54 -128.227206 3.582520 BFGS: 18 16:47:54 -128.709644 3.585842 BFGS: 19 16:47:55 -129.191473 3.588953 BFGS: 20 16:47:55 -129.672729 3.592130 BFGS: 21 16:47:55 -130.153352 3.594538 BFGS: 22 16:47:55 -130.633238 3.596766 BFGS: 23 16:47:55 -131.112356 3.598796 BFGS: 24 16:47:56 -131.590658 3.600483 BFGS: 25 16:47:56 -132.068171 3.602240 BFGS: 26 16:47:56 -132.544829 3.603355 BFGS: 27 16:47:56 -133.020594 3.603917 BFGS: 28 16:47:56 -133.495430 3.604133 BFGS: 29 16:47:56 -133.969274 3.603999 BFGS: 30 16:47:56 -134.442142 3.603638 BFGS: 31 16:47:56 -134.913986 3.602642 BFGS: 32 16:47:56 -135.384747 3.601630 BFGS: 33 16:47:56 -135.854406 3.599864 BFGS: 34 16:47:56 -136.322905 3.597817 BFGS: 35 16:47:56 -136.790207 3.595340 BFGS: 36 16:47:56 -137.256270 3.592359 BFGS: 37 16:47:56 -137.721066 3.589526 BFGS: 38 16:47:56 -138.184551 3.585928 BFGS: 39 16:47:56 -138.646698 3.581909 BFGS: 40 16:47:56 -139.107453 3.580189 BFGS: 41 16:47:56 -139.566682 3.575258 BFGS: 42 16:47:56 -140.024454 3.569768 BFGS: 43 16:47:56 -140.480708 3.563707 BFGS: 44 16:47:56 -140.935442 3.558374 BFGS: 45 16:47:56 -141.388571 3.551389 BFGS: 46 16:47:56 -141.840077 3.544286 BFGS: 47 16:47:56 -142.289881 3.536621 BFGS: 48 16:47:56 -142.737979 3.528446 BFGS: 49 16:47:56 -143.184330 3.519646 BFGS: 50 16:47:57 -143.628857 3.510382 BFGS: 51 16:47:57 -144.071559 3.500859 BFGS: 52 16:47:57 -144.512349 3.490256 BFGS: 53 16:47:57 -144.951218 3.479570 BFGS: 54 16:47:57 -145.388125 3.467915 BFGS: 55 16:47:57 -145.823034 3.456282 BFGS: 56 16:47:57 -146.255867 3.443881 BFGS: 57 16:47:57 -146.686643 3.431532 BFGS: 58 16:47:57 -147.115206 3.417928 BFGS: 59 16:47:57 -147.541511 3.403588 BFGS: 60 16:47:57 -147.965503 3.388373 BFGS: 61 16:47:57 -148.387194 3.372969 BFGS: 62 16:47:57 -148.806500 3.357365 BFGS: 63 16:47:57 -149.223315 3.340267 BFGS: 64 16:47:57 -149.637618 3.322833 BFGS: 65 16:47:57 -150.049436 3.304714 BFGS: 66 16:47:57 -150.458720 3.286022 BFGS: 67 16:47:57 -150.865428 3.266496 BFGS: 68 16:47:57 -151.269395 3.246260 BFGS: 69 16:47:57 -151.670604 3.225869 BFGS: 70 16:47:57 -152.068989 3.204000 BFGS: 71 16:47:57 -152.464426 3.181404 BFGS: 72 16:47:57 -152.856850 3.158067 BFGS: 73 16:47:57 -153.246198 3.133978 BFGS: 74 16:47:57 -153.632425 3.109445 BFGS: 75 16:47:57 -154.015469 3.083934 BFGS: 76 16:47:57 -154.395277 3.057820 BFGS: 77 16:47:57 -154.771767 3.031017 BFGS: 78 16:47:57 -155.144923 3.003243 BFGS: 79 16:47:57 -155.514644 2.974804 BFGS: 80 16:47:57 -155.880811 2.945128 BFGS: 81 16:47:57 -156.243412 2.914568 BFGS: 82 16:47:57 -156.602339 2.883282 BFGS: 83 16:47:57 -156.957533 2.851728 BFGS: 84 16:47:57 -157.308944 2.819285 BFGS: 85 16:47:58 -157.656468 2.785671 BFGS: 86 16:47:58 -158.000034 2.750874 BFGS: 87 16:47:58 -158.339554 2.715317 BFGS: 88 16:47:58 -158.674880 2.678510 BFGS: 89 16:47:58 -159.006038 2.641552 BFGS: 90 16:47:58 -159.332847 2.602864 BFGS: 91 16:47:58 -159.655260 2.563243 BFGS: 92 16:47:58 -159.973191 2.522588 BFGS: 93 16:47:58 -160.286556 2.480756 BFGS: 94 16:47:58 -160.595281 2.438902 BFGS: 95 16:47:58 -160.899222 2.395255 BFGS: 96 16:47:58 -161.198276 2.350167 BFGS: 97 16:47:58 -161.492370 2.304114 BFGS: 98 16:47:58 -161.781419 2.258732 BFGS: 99 16:47:58 -162.065294 2.215988 BFGS: 100 16:47:58 -162.343935 2.172969 BFGS: 101 16:47:59 -162.617221 2.128424 BFGS: 102 16:47:59 -162.885106 2.083009 BFGS: 103 16:47:59 -163.147469 2.036222 BFGS: 104 16:47:59 -163.404173 1.988142 BFGS: 105 16:47:59 -163.655084 1.939146 BFGS: 106 16:47:59 -163.900156 1.889033 BFGS: 107 16:47:59 -164.139327 1.848874 BFGS: 108 16:47:59 -164.372531 1.866506 BFGS: 109 16:48:00 -164.599615 1.883693 BFGS: 110 16:48:00 -164.820488 1.900557 BFGS: 111 16:48:00 -165.035028 1.917065 BFGS: 112 16:48:00 -165.243256 1.933237 BFGS: 113 16:48:00 -165.445041 1.948987 BFGS: 114 16:48:00 -165.640317 1.964468 BFGS: 115 16:48:00 -165.829043 1.979227 BFGS: 116 16:48:00 -166.010857 1.993573 BFGS: 117 16:48:00 -166.185677 2.007353 BFGS: 118 16:48:00 -166.353559 2.020529 BFGS: 119 16:48:00 -166.514593 2.033058 BFGS: 120 16:48:00 -166.668909 2.044909 BFGS: 121 16:48:00 -166.816638 2.055865 BFGS: 122 16:48:00 -166.957938 2.066180 BFGS: 123 16:48:00 -167.093016 2.075620 BFGS: 124 16:48:00 -167.222158 2.084097 BFGS: 125 16:48:00 -167.345742 2.091525 BFGS: 126 16:48:00 -167.464224 2.097917 BFGS: 127 16:48:00 -167.578066 2.102835 BFGS: 128 16:48:00 -167.687894 2.106477 BFGS: 129 16:48:00 -167.794433 2.108503 BFGS: 130 16:48:01 -167.898505 2.108875 BFGS: 131 16:48:01 -168.001126 2.107207 BFGS: 132 16:48:01 -168.103391 2.103258 BFGS: 133 16:48:01 -168.206544 2.096545 BFGS: 134 16:48:01 -168.312002 2.086748 BFGS: 135 16:48:01 -168.421233 2.073313 BFGS: 136 16:48:01 -168.535830 2.055673 BFGS: 137 16:48:01 -168.657452 2.033039 BFGS: 138 16:48:01 -168.787927 2.004319 BFGS: 139 16:48:01 -168.929211 1.968045 BFGS: 140 16:48:01 -169.083354 1.922487 BFGS: 141 16:48:01 -169.252615 1.864975 BFGS: 142 16:48:01 -169.439888 1.791371 BFGS: 143 16:48:01 -169.649135 1.695268 BFGS: 144 16:48:01 -169.885712 1.565434 BFGS: 145 16:48:01 -170.159296 1.378528 BFGS: 146 16:48:01 -170.490028 1.070362 BFGS: 147 16:48:01 -170.868352 0.911873 BFGS: 148 16:48:01 -171.103335 0.793795 BFGS: 149 16:48:01 -171.263707 0.668133 BFGS: 150 16:48:01 -171.390342 0.551342 BFGS: 151 16:48:01 -171.495167 0.438868 BFGS: 152 16:48:01 -171.580710 0.329340 BFGS: 153 16:48:01 -171.648234 0.225952 BFGS: 154 16:48:01 -171.698887 0.188332 BFGS: 155 16:48:01 -171.733891 0.190518 BFGS: 156 16:48:01 -171.755436 0.274197 BFGS: 157 16:48:01 -171.766471 0.307882 BFGS: 158 16:48:01 -171.786023 0.322449 BFGS: 159 16:48:02 -171.817665 0.281515 BFGS: 160 16:48:02 -171.841791 0.195404 BFGS: 161 16:48:02 -171.856162 0.125127 BFGS: 162 16:48:02 -171.862454 0.062245 BFGS: 163 16:48:02 -171.863700 0.052071 BFGS: 164 16:48:02 -171.865026 0.053725 BFGS: 165 16:48:02 -171.865775 0.047938 BFGS: 166 16:48:02 -171.866423 0.038856 BFGS: 167 16:48:02 -171.866932 0.041584 BFGS: 168 16:48:02 -171.867661 0.045787 BFGS: 169 16:48:02 -171.868522 0.043940 BFGS: 170 16:48:02 -171.869415 0.034984 BFGS: 171 16:48:02 -171.870131 0.039134 BFGS: 172 16:48:02 -171.870841 0.047258 BFGS: 173 16:48:02 -171.871603 0.053600 BFGS: 174 16:48:02 -171.872374 0.056066 BFGS: 175 16:48:02 -171.873049 0.053051 BFGS: 176 16:48:02 -171.873768 0.047055 BFGS: 177 16:48:02 -171.874927 0.040964 BFGS: 178 16:48:02 -171.876787 0.040874 BFGS: 179 16:48:02 -171.879448 0.044287 BFGS: 180 16:48:02 -171.882281 0.055506 BFGS: 181 16:48:02 -171.885188 0.072216 BFGS: 182 16:48:02 -171.888110 0.079139 BFGS: 183 16:48:02 -171.891040 0.073635 BFGS: 184 16:48:02 -171.893824 0.058928 BFGS: 185 16:48:02 -171.896173 0.051140 BFGS: 186 16:48:02 -171.897748 0.050950 BFGS: 187 16:48:02 -171.899271 0.051914 BFGS: 188 16:48:02 -171.901481 0.046776 BFGS: 189 16:48:02 -171.903777 0.049194 BFGS: 190 16:48:02 -171.906301 0.065942 BFGS: 191 16:48:02 -171.908866 0.079547 BFGS: 192 16:48:02 -171.911507 0.091147 BFGS: 193 16:48:02 -171.914074 0.101481 BFGS: 194 16:48:02 -171.916683 0.111481 BFGS: 195 16:48:02 -171.919708 0.121692 BFGS: 196 16:48:02 -171.924198 0.133403 BFGS: 197 16:48:02 -171.928770 0.143488 BFGS: 198 16:48:02 -171.933742 0.153147 BFGS: 199 16:48:03 -171.939202 0.162227 BFGS: 200 16:48:03 -171.945365 0.171056 BFGS: 201 16:48:03 -171.952164 0.179276 BFGS: 202 16:48:03 -171.959687 0.186995 BFGS: 203 16:48:03 -171.968014 0.194370 BFGS: 204 16:48:03 -171.977189 0.201282 BFGS: 205 16:48:03 -171.987328 0.207831 BFGS: 206 16:48:04 -171.998492 0.214049 BFGS: 207 16:48:04 -172.010693 0.219898 BFGS: 208 16:48:04 -172.024013 0.225391 BFGS: 209 16:48:04 -172.038483 0.230620 BFGS: 210 16:48:04 -172.054103 0.235578 BFGS: 211 16:48:04 -172.070956 0.240328 BFGS: 212 16:48:04 -172.089041 0.244843 BFGS: 213 16:48:04 -172.108482 0.249258 BFGS: 214 16:48:04 -172.129226 0.253309 BFGS: 215 16:48:04 -172.151347 0.257138 BFGS: 216 16:48:04 -172.174849 0.260702 BFGS: 217 16:48:05 -172.199827 0.264042 BFGS: 218 16:48:05 -172.226333 0.267203 BFGS: 219 16:48:05 -172.254321 0.270151 BFGS: 220 16:48:05 -172.283794 0.272928 BFGS: 221 16:48:05 -172.314757 0.275484 BFGS: 222 16:48:05 -172.347274 0.277891 BFGS: 223 16:48:05 -172.381320 0.279970 BFGS: 224 16:48:05 -172.416979 0.282023 BFGS: 225 16:48:05 -172.454158 0.283913 BFGS: 226 16:48:05 -172.492958 0.285555 BFGS: 227 16:48:05 -172.533316 0.287059 BFGS: 228 16:48:05 -172.575296 0.288397 BFGS: 229 16:48:05 -172.618790 0.289445 BFGS: 230 16:48:05 -172.663824 0.290249 BFGS: 231 16:48:05 -172.710343 0.290936 BFGS: 232 16:48:05 -172.758327 0.291309 BFGS: 233 16:48:05 -172.807681 0.291751 BFGS: 234 16:48:05 -172.858542 0.291911 BFGS: 235 16:48:05 -172.910621 0.291895 BFGS: 236 16:48:05 -172.964051 0.292376 BFGS: 237 16:48:05 -173.018600 0.293819 BFGS: 238 16:48:05 -173.074178 0.294789 BFGS: 239 16:48:05 -173.130705 0.295743 BFGS: 240 16:48:05 -173.188210 0.296335 BFGS: 241 16:48:05 -173.246457 0.296750 BFGS: 242 16:48:05 -173.305312 0.296935 BFGS: 243 16:48:05 -173.364836 0.296974 BFGS: 244 16:48:05 -173.424714 0.297582 BFGS: 245 16:48:05 -173.484587 0.308765 BFGS: 246 16:48:05 -173.544466 0.321289 BFGS: 247 16:48:05 -173.603934 0.333387 BFGS: 248 16:48:05 -173.663023 0.345807 BFGS: 249 16:48:05 -173.721583 0.358381 BFGS: 250 16:48:06 -173.779498 0.370785 BFGS: 251 16:48:06 -173.836756 0.383774 BFGS: 252 16:48:06 -173.893088 0.396965 BFGS: 253 16:48:06 -173.948384 0.410266 BFGS: 254 16:48:06 -174.002528 0.423999 BFGS: 255 16:48:06 -174.055179 0.437236 BFGS: 256 16:48:06 -174.106642 0.451064 BFGS: 257 16:48:06 -174.156482 0.464489 BFGS: 258 16:48:06 -174.204762 0.478465 BFGS: 259 16:48:06 -174.251331 0.492166 BFGS: 260 16:48:06 -174.296148 0.506136 BFGS: 261 16:48:06 -174.339034 0.519847 BFGS: 262 16:48:06 -174.380005 0.533618 BFGS: 263 16:48:06 -174.419046 0.547567 BFGS: 264 16:48:06 -174.456029 0.561704 BFGS: 265 16:48:06 -174.490909 0.575287 BFGS: 266 16:48:06 -174.523831 0.588961 BFGS: 267 16:48:06 -174.554800 0.602645 BFGS: 268 16:48:06 -174.583827 0.615809 BFGS: 269 16:48:06 -174.611150 0.629008 BFGS: 270 16:48:06 -174.636858 0.642063 BFGS: 271 16:48:06 -174.661183 0.654761 BFGS: 272 16:48:06 -174.684381 0.667548 BFGS: 273 16:48:06 -174.706716 0.678831 BFGS: 274 16:48:06 -174.728646 0.691056 BFGS: 275 16:48:06 -174.750566 0.702174 BFGS: 276 16:48:06 -174.772965 0.713191 BFGS: 277 16:48:06 -174.796415 0.723676 BFGS: 278 16:48:06 -174.821324 0.734006 BFGS: 279 16:48:06 -174.848346 0.743163 BFGS: 280 16:48:06 -174.877934 0.752003 BFGS: 281 16:48:06 -174.910695 0.759493 BFGS: 282 16:48:06 -174.946820 0.767071 BFGS: 283 16:48:06 -174.986299 0.771419 BFGS: 284 16:48:06 -175.029173 0.776661 BFGS: 285 16:48:06 -175.074714 0.777312 BFGS: 286 16:48:06 -175.122073 0.778548 BFGS: 287 16:48:06 -175.169305 0.772627 BFGS: 288 16:48:06 -175.208974 0.767225 BFGS: 289 16:48:07 -175.239325 0.747887 BFGS: 290 16:48:07 -175.264664 0.733939 BFGS: 291 16:48:07 -175.290736 0.738562 BFGS: 292 16:48:07 -175.354010 0.800706 BFGS: 293 16:48:07 -175.406357 0.818603 BFGS: 294 16:48:07 -175.464447 0.815893 BFGS: 295 16:48:07 -175.531553 0.798967 BFGS: 296 16:48:07 -175.601663 0.773223 BFGS: 297 16:48:07 -175.667692 0.746032 BFGS: 298 16:48:07 -175.719639 0.725972 BFGS: 299 16:48:07 -175.764622 0.711143 BFGS: 300 16:48:07 -175.806073 0.699689 BFGS: 301 16:48:07 -175.845591 0.690674 BFGS: 302 16:48:07 -175.883943 0.683741 BFGS: 303 16:48:07 -175.921579 0.677774 BFGS: 304 16:48:07 -175.958722 0.673051 BFGS: 305 16:48:07 -175.995529 0.668832 BFGS: 306 16:48:07 -176.032153 0.665005 BFGS: 307 16:48:07 -176.068735 0.662869 BFGS: 308 16:48:07 -176.105137 0.659690 BFGS: 309 16:48:07 -176.141627 0.656849 BFGS: 310 16:48:07 -176.178149 0.653936 BFGS: 311 16:48:07 -176.214936 0.651323 BFGS: 312 16:48:07 -176.251733 0.649436 BFGS: 313 16:48:07 -176.288728 0.646033 BFGS: 314 16:48:07 -176.326050 0.643116 BFGS: 315 16:48:07 -176.363819 0.640305 BFGS: 316 16:48:07 -176.401843 0.636510 BFGS: 317 16:48:07 -176.440209 0.632632 BFGS: 318 16:48:07 -176.478919 0.629152 BFGS: 319 16:48:07 -176.517980 0.625063 BFGS: 320 16:48:07 -176.557457 0.621950 BFGS: 321 16:48:07 -176.597310 0.617365 BFGS: 322 16:48:07 -176.637661 0.612628 BFGS: 323 16:48:07 -176.678594 0.608787 BFGS: 324 16:48:07 -176.720025 0.604608 BFGS: 325 16:48:07 -176.761890 0.600152 BFGS: 326 16:48:08 -176.804215 0.595868 BFGS: 327 16:48:08 -176.847008 0.590586 BFGS: 328 16:48:08 -176.890453 0.586665 BFGS: 329 16:48:08 -176.934322 0.581583 BFGS: 330 16:48:08 -176.978863 0.576318 BFGS: 331 16:48:08 -177.024073 0.571269 BFGS: 332 16:48:08 -177.069905 0.565951 BFGS: 333 16:48:08 -177.116439 0.561415 BFGS: 334 16:48:08 -177.163555 0.555688 BFGS: 335 16:48:08 -177.211468 0.550278 BFGS: 336 16:48:08 -177.260046 0.545046 BFGS: 337 16:48:08 -177.309250 0.539662 BFGS: 338 16:48:08 -177.359177 0.534489 BFGS: 339 16:48:08 -177.409843 0.529346 BFGS: 340 16:48:08 -177.461222 0.524272 BFGS: 341 16:48:08 -177.513373 0.519722 BFGS: 342 16:48:08 -177.566195 0.514964 BFGS: 343 16:48:08 -177.619844 0.509950 BFGS: 344 16:48:08 -177.674247 0.505263 BFGS: 345 16:48:08 -177.729389 0.500505 BFGS: 346 16:48:08 -177.785293 0.496203 BFGS: 347 16:48:08 -177.841905 0.490891 BFGS: 348 16:48:08 -177.899474 0.486717 BFGS: 349 16:48:08 -177.957805 0.481814 BFGS: 350 16:48:08 -178.016905 0.477281 BFGS: 351 16:48:08 -178.076930 0.473026 BFGS: 352 16:48:08 -178.137603 0.468494 BFGS: 353 16:48:08 -178.199338 0.465731 BFGS: 354 16:48:08 -178.261236 0.460894 BFGS: 355 16:48:08 -178.323973 0.456677 BFGS: 356 16:48:08 -178.386774 0.451393 BFGS: 357 16:48:08 -178.449796 0.446331 BFGS: 358 16:48:08 -178.512441 0.439620 BFGS: 359 16:48:08 -178.574951 0.432182 BFGS: 360 16:48:08 -178.636889 0.423759 BFGS: 361 16:48:08 -178.697936 0.414018 BFGS: 362 16:48:08 -178.758067 0.403123 BFGS: 363 16:48:08 -178.816664 0.390168 BFGS: 364 16:48:08 -178.873801 0.377122 BFGS: 365 16:48:08 -178.928977 0.361526 BFGS: 366 16:48:08 -178.982287 0.347810 BFGS: 367 16:48:08 -179.032757 0.327994 BFGS: 368 16:48:08 -179.081021 0.306665 BFGS: 369 16:48:08 -179.126583 0.283700 BFGS: 370 16:48:09 -179.169103 0.259145 BFGS: 371 16:48:09 -179.208489 0.233161 BFGS: 372 16:48:09 -179.244504 0.205653 BFGS: 373 16:48:09 -179.277177 0.176905 BFGS: 374 16:48:09 -179.306378 0.162595 BFGS: 375 16:48:09 -179.332327 0.160695 BFGS: 376 16:48:09 -179.355165 0.168059 BFGS: 377 16:48:09 -179.375304 0.174635 BFGS: 378 16:48:09 -179.393356 0.183168 BFGS: 379 16:48:09 -179.410228 0.190729 BFGS: 380 16:48:09 -179.426952 0.200663 BFGS: 381 16:48:09 -179.445253 0.208072 BFGS: 382 16:48:09 -179.466259 0.217729 BFGS: 383 16:48:09 -179.492154 0.220955 BFGS: 384 16:48:09 -179.524274 0.223678 BFGS: 385 16:48:09 -179.563588 0.282320 BFGS: 386 16:48:09 -179.597489 0.299120 BFGS: 387 16:48:09 -179.631849 0.285081 BFGS: 388 16:48:09 -179.672084 0.238771 BFGS: 389 16:48:09 -179.724505 0.276345 BFGS: 390 16:48:09 -179.761048 0.309985 BFGS: 391 16:48:09 -179.790931 0.329473 BFGS: 392 16:48:09 -179.818893 0.342293 BFGS: 393 16:48:09 -179.846484 0.351363 BFGS: 394 16:48:09 -179.873879 0.358396 BFGS: 395 16:48:09 -179.901376 0.362701 BFGS: 396 16:48:09 -179.928900 0.365912 BFGS: 397 16:48:09 -179.956852 0.367914 BFGS: 398 16:48:09 -179.985025 0.368839 BFGS: 399 16:48:09 -180.014421 0.368498 BFGS: 400 16:48:09 -180.044963 0.367287 BFGS: 401 16:48:09 -180.077512 0.379984 BFGS: 402 16:48:09 -180.113106 0.414324 BFGS: 403 16:48:09 -180.152454 0.448554 BFGS: 404 16:48:09 -180.195200 0.480589 BFGS: 405 16:48:09 -180.240295 0.505689 BFGS: 406 16:48:09 -180.289294 0.523820 BFGS: 407 16:48:09 -180.343207 0.531504 BFGS: 408 16:48:09 -180.402950 0.530590 BFGS: 409 16:48:09 -180.467918 0.515921 BFGS: 410 16:48:10 -180.539687 0.487424 BFGS: 411 16:48:10 -180.603172 0.448868 BFGS: 412 16:48:10 -180.650687 0.411767 BFGS: 413 16:48:10 -180.697546 0.370452 BFGS: 414 16:48:10 -180.735896 0.330484 BFGS: 415 16:48:10 -180.776574 0.287042 BFGS: 416 16:48:10 -180.811016 0.245311 BFGS: 417 16:48:10 -180.848520 0.211381 BFGS: 418 16:48:10 -180.881327 0.198335 BFGS: 419 16:48:10 -180.917936 0.221713 BFGS: 420 16:48:10 -180.952510 0.233009 BFGS: 421 16:48:10 -180.992084 0.255180 BFGS: 422 16:48:10 -181.032299 0.268846 BFGS: 423 16:48:10 -181.078735 0.289706 BFGS: 424 16:48:10 -181.128286 0.327660 BFGS: 425 16:48:10 -181.185218 0.378656 BFGS: 426 16:48:10 -181.244699 0.421451 BFGS: 427 16:48:10 -181.305270 0.454034 BFGS: 428 16:48:10 -181.368693 0.478411 BFGS: 429 16:48:10 -181.434842 0.494685 BFGS: 430 16:48:10 -181.504079 0.503779 BFGS: 431 16:48:10 -181.576834 0.505919 BFGS: 432 16:48:10 -181.652879 0.501552 BFGS: 433 16:48:10 -181.732093 0.547600 BFGS: 434 16:48:10 -181.814261 0.593356 BFGS: 435 16:48:10 -181.899844 0.636382 BFGS: 436 16:48:10 -181.988408 0.676259 BFGS: 437 16:48:10 -182.080318 0.712937 BFGS: 438 16:48:10 -182.174810 0.746850 BFGS: 439 16:48:10 -182.274199 0.778092 BFGS: 440 16:48:10 -182.376724 0.803728 BFGS: 441 16:48:10 -182.469904 0.821545 BFGS: 442 16:48:10 -182.549786 0.829207 BFGS: 443 16:48:10 -182.630466 0.830335 BFGS: 444 16:48:10 -182.695415 0.820211 BFGS: 445 16:48:10 -182.768305 0.802447 BFGS: 446 16:48:10 -182.817069 0.780079 BFGS: 447 16:48:10 -182.876063 0.748433 BFGS: 448 16:48:10 -182.932446 0.710773 BFGS: 449 16:48:10 -182.979760 0.676473 BFGS: 450 16:48:10 -183.022951 0.643557 BFGS: 451 16:48:10 -183.063475 0.612059 BFGS: 452 16:48:10 -183.102320 0.581093 BFGS: 453 16:48:10 -183.139867 0.550577 BFGS: 454 16:48:10 -183.176441 0.520624 BFGS: 455 16:48:10 -183.212095 0.490539 BFGS: 456 16:48:10 -183.247085 0.461297 BFGS: 457 16:48:10 -183.281280 0.431570 BFGS: 458 16:48:10 -183.314957 0.402154 BFGS: 459 16:48:10 -183.348047 0.372870 BFGS: 460 16:48:10 -183.380578 0.347165 BFGS: 461 16:48:10 -183.412651 0.331986 BFGS: 462 16:48:10 -183.444315 0.315862 BFGS: 463 16:48:10 -183.475420 0.299264 BFGS: 464 16:48:10 -183.506105 0.281910 BFGS: 465 16:48:10 -183.536387 0.264063 BFGS: 466 16:48:11 -183.566160 0.245497 BFGS: 467 16:48:11 -183.595558 0.243903 BFGS: 468 16:48:11 -183.624468 0.243207 BFGS: 469 16:48:11 -183.652850 0.240770 BFGS: 470 16:48:11 -183.680641 0.236343 BFGS: 471 16:48:11 -183.707677 0.229936 BFGS: 472 16:48:11 -183.734007 0.220932 BFGS: 473 16:48:11 -183.759262 0.209222 BFGS: 474 16:48:11 -183.783554 0.194163 BFGS: 475 16:48:11 -183.806579 0.174728 BFGS: 476 16:48:11 -183.827957 0.149263 BFGS: 477 16:48:11 -183.847036 0.113821 BFGS: 478 16:48:11 -183.861088 0.105993 BFGS: 479 16:48:11 -183.866178 0.087843 BFGS: 480 16:48:11 -183.873275 0.046662 BFGS: 481 16:48:11 -183.876180 0.029382 BFGS: 482 16:48:11 -183.876821 0.024364 BFGS: 483 16:48:11 -183.877168 0.021704 BFGS: 484 16:48:11 -183.877773 0.020019 BFGS: 485 16:48:11 -183.878586 0.017183 BFGS: 486 16:48:11 -183.879036 0.016713 BFGS: 487 16:48:11 -183.879227 0.013576 BFGS: 488 16:48:11 -183.879338 0.010035 BFGS: 489 16:48:11 -183.879422 0.005506 BFGS: 490 16:48:11 -183.879462 0.003027 BFGS: 491 16:48:11 -183.879471 0.002924 BFGS: 492 16:48:12 -183.879474 0.002269 BFGS: 493 16:48:12 -183.879476 0.001409 BFGS: 494 16:48:12 -183.879477 0.000845 BFGS: 495 16:48:12 -183.879478 0.000686 BFGS: 496 16:48:12 -183.879478 0.000737 BFGS: 497 16:48:12 -183.879479 0.000668 BFGS: 498 16:48:12 -183.879479 0.000534 BFGS: 499 16:48:12 -183.879479 0.000361 BFGS: 500 16:48:12 -183.879479 0.000236 BFGS: 501 16:48:12 -183.879479 0.000203 BFGS: 502 16:48:12 -183.879479 0.000164 BFGS: 503 16:48:12 -183.879479 0.000120 BFGS: 504 16:48:12 -183.879479 0.000068 BFGS: 505 16:48:12 -183.879479 0.000032 BFGS: 506 16:48:12 -183.879479 0.000021 BFGS: 507 16:48:12 -183.879479 0.000014 BFGS: 508 16:48:12 -183.879479 0.000008 BFGS: 509 16:48:12 -183.879479 0.000003 BFGS: 510 16:48:12 -183.879479 0.000003 BFGS: 511 16:48:12 -183.879479 0.000002 BFGS: 512 16:48:12 -183.879479 0.000001 BFGS: 513 16:48:12 -183.879479 0.000001 BFGS: 514 16:48:12 -183.879479 0.000000 BFGS: 515 16:48:12 -183.879479 0.000000 BFGS: 516 16:48:12 -183.879479 0.000000 BFGS: 517 16:48:12 -183.879479 0.000000 BFGS: 518 16:48:12 -183.879479 0.000000 BFGS: 519 16:48:12 -183.879479 0.000000 Minimization converged after 519 steps. Maximum force component: 1.0812426284697875e-08 eV/Angstrom Maximum stress component: 9.833465736567695e-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 0.00000000e+00] [8.84252523e-01 1.59405483e-34 5.00000000e-01] [6.15747477e-01 5.00000000e-01 2.29641120e-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([14.558894783405979, 7.522443989642317, 28.58804067322751]) forces = [[ 1.62837882e-09 0.00000000e+00 0.00000000e+00] [-1.62837882e-09 0.00000000e+00 0.00000000e+00] [ 1.62837882e-09 0.00000000e+00 0.00000000e+00] [-1.62837882e-09 0.00000000e+00 0.00000000e+00] [ 2.69135982e-09 -4.78102564e-09 -3.13480473e-09] [-2.69135982e-09 4.78102564e-09 -3.13480473e-09] [-2.69135982e-09 -4.78102564e-09 3.13480473e-09] [ 2.69135982e-09 4.78102564e-09 3.13480473e-09] [ 2.69135982e-09 -4.78102564e-09 -3.13480473e-09] [-2.69135982e-09 4.78102564e-09 -3.13480473e-09] [-2.69135982e-09 -4.78102564e-09 3.13480473e-09] [ 2.69135982e-09 4.78102564e-09 3.13480473e-09] [-7.72626998e-09 1.77091691e-09 -1.86073036e-09] [ 7.72626998e-09 -1.77091691e-09 -1.86073036e-09] [ 7.72626998e-09 1.77091691e-09 1.86073036e-09] [-7.72626998e-09 -1.77091691e-09 1.86073036e-09] [-7.72626998e-09 1.77091691e-09 -1.86073036e-09] [ 7.72626998e-09 -1.77091691e-09 -1.86073036e-09] [ 7.72626998e-09 1.77091691e-09 1.86073036e-09] [-7.72626998e-09 -1.77091691e-09 1.86073036e-09] [-1.08433022e-09 3.17391517e-09 -2.42688954e-10] [ 1.08433022e-09 -3.17391517e-09 -2.42688954e-10] [ 1.08433022e-09 3.17391517e-09 2.42688954e-10] [-1.08433022e-09 -3.17391517e-09 2.42688954e-10] [-1.08433022e-09 3.17391517e-09 -2.42688954e-10] [ 1.08433022e-09 -3.17391517e-09 -2.42688954e-10] [ 1.08433022e-09 3.17391517e-09 2.42688954e-10] [-1.08433022e-09 -3.17391517e-09 2.42688954e-10] [ 2.85652698e-09 -1.08124263e-08 8.75059084e-10] [-2.85652698e-09 1.08124263e-08 8.75059084e-10] [-2.85652698e-09 -1.08124263e-08 -8.75059084e-10] [ 2.85652698e-09 1.08124263e-08 -8.75059084e-10] [ 2.85652698e-09 -1.08124263e-08 8.75059084e-10] [-2.85652698e-09 1.08124263e-08 8.75059084e-10] [-2.85652698e-09 -1.08124263e-08 -8.75059084e-10] [ 2.85652698e-09 1.08124263e-08 -8.75059084e-10] [ 4.30072788e-09 4.74753036e-09 2.76225155e-09] [-4.30072788e-09 -4.74753036e-09 2.76225155e-09] [-4.30072788e-09 4.74753036e-09 -2.76225155e-09] [ 4.30072788e-09 -4.74753036e-09 -2.76225155e-09] [ 4.30072788e-09 4.74753036e-09 2.76225155e-09] [-4.30072788e-09 -4.74753036e-09 2.76225155e-09] [-4.30072788e-09 4.74753036e-09 -2.76225155e-09] [ 4.30072788e-09 -4.74753036e-09 -2.76225155e-09] [ 3.58137323e-09 -8.01279973e-09 -5.14510974e-09] [-3.58137323e-09 8.01279973e-09 -5.14510974e-09] [-3.58137323e-09 -8.01279973e-09 5.14510974e-09] [ 3.58137323e-09 8.01279973e-09 5.14510974e-09] [ 3.58137323e-09 -8.01279973e-09 -5.14510974e-09] [-3.58137323e-09 8.01279973e-09 -5.14510974e-09] [-3.58137323e-09 -8.01279973e-09 5.14510974e-09] [ 3.58137323e-09 8.01279973e-09 5.14510974e-09]] stress = [-9.83346574e-11 6.21939224e-11 3.34922158e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -3.536143831372193 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0