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: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Rb__MO_754498969542_004 ==== 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 16:50:47 -38.904534 0.119992 BFGS: 1 16:50:48 -38.905499 0.119870 BFGS: 2 16:50:48 -38.929619 0.116406 BFGS: 3 16:50:48 -38.946468 0.113604 BFGS: 4 16:50:49 -38.956583 0.110742 BFGS: 5 16:50:49 -38.960885 0.108032 BFGS: 6 16:50:49 -38.961921 0.107600 BFGS: 7 16:50:50 -38.965809 0.104767 BFGS: 8 16:50:51 -38.970868 0.101615 BFGS: 9 16:50:52 -38.977330 0.099098 BFGS: 10 16:50:52 -38.984838 0.095702 BFGS: 11 16:50:53 -38.993177 0.092684 BFGS: 12 16:50:53 -39.002114 0.089311 BFGS: 13 16:50:54 -39.011425 0.086557 BFGS: 14 16:50:54 -39.020942 0.083865 BFGS: 15 16:50:54 -39.030542 0.080852 BFGS: 16 16:50:54 -39.040151 0.077720 BFGS: 17 16:50:54 -39.049662 0.074611 BFGS: 18 16:50:55 -39.058978 0.071714 BFGS: 19 16:50:55 -39.067964 0.069486 BFGS: 20 16:50:56 -39.076480 0.067020 BFGS: 21 16:50:56 -39.084527 0.063606 BFGS: 22 16:50:56 -39.092167 0.060975 BFGS: 23 16:50:56 -39.099308 0.057906 BFGS: 24 16:50:56 -39.105959 0.055332 BFGS: 25 16:50:56 -39.112050 0.052405 BFGS: 26 16:50:56 -39.117563 0.049407 BFGS: 27 16:50:57 -39.122534 0.046092 BFGS: 28 16:50:57 -39.126971 0.043142 BFGS: 29 16:50:57 -39.130857 0.040292 BFGS: 30 16:50:57 -39.134168 0.036961 BFGS: 31 16:50:57 -39.136986 0.034477 BFGS: 32 16:50:57 -39.139255 0.031292 BFGS: 33 16:50:57 -39.141013 0.028677 BFGS: 34 16:50:57 -39.142279 0.025470 BFGS: 35 16:50:57 -39.143117 0.027115 BFGS: 36 16:50:57 -39.143704 0.028502 BFGS: 37 16:50:57 -39.144208 0.029055 BFGS: 38 16:50:57 -39.145481 0.029340 BFGS: 39 16:50:58 -39.147594 0.028084 BFGS: 40 16:50:58 -39.150637 0.025063 BFGS: 41 16:50:58 -39.155133 0.016906 BFGS: 42 16:50:58 -39.157069 0.016612 BFGS: 43 16:50:58 -39.157912 0.016505 BFGS: 44 16:50:58 -39.158169 0.015279 BFGS: 45 16:50:58 -39.158289 0.014289 BFGS: 46 16:50:58 -39.158563 0.013895 BFGS: 47 16:50:58 -39.159273 0.014433 BFGS: 48 16:50:58 -39.160392 0.014690 BFGS: 49 16:50:59 -39.161643 0.012842 BFGS: 50 16:50:59 -39.162365 0.009659 BFGS: 51 16:50:59 -39.162592 0.008494 BFGS: 52 16:50:59 -39.162630 0.008708 BFGS: 53 16:50:59 -39.162660 0.008605 BFGS: 54 16:50:59 -39.162827 0.009736 BFGS: 55 16:50:59 -39.162949 0.009877 BFGS: 56 16:50:59 -39.163304 0.010390 BFGS: 57 16:50:59 -39.163451 0.009304 BFGS: 58 16:51:00 -39.163644 0.008469 BFGS: 59 16:51:00 -39.163748 0.008012 BFGS: 60 16:51:00 -39.163780 0.007419 BFGS: 61 16:51:00 -39.163799 0.007623 BFGS: 62 16:51:01 -39.163817 0.007702 BFGS: 63 16:51:01 -39.163911 0.007864 BFGS: 64 16:51:01 -39.164047 0.007841 BFGS: 65 16:51:01 -39.164292 0.008024 BFGS: 66 16:51:01 -39.164510 0.007129 BFGS: 67 16:51:01 -39.164587 0.006837 BFGS: 68 16:51:01 -39.164608 0.006785 BFGS: 69 16:51:01 -39.164614 0.006790 BFGS: 70 16:51:01 -39.164641 0.006789 BFGS: 71 16:51:01 -39.164687 0.006744 BFGS: 72 16:51:01 -39.164778 0.006986 BFGS: 73 16:51:01 -39.164873 0.006526 BFGS: 74 16:51:02 -39.164920 0.006929 BFGS: 75 16:51:02 -39.164936 0.006559 BFGS: 76 16:51:02 -39.164941 0.006632 BFGS: 77 16:51:02 -39.164953 0.006736 BFGS: 78 16:51:02 -39.164975 0.006814 BFGS: 79 16:51:02 -39.165036 0.006852 BFGS: 80 16:51:03 -39.165159 0.006681 BFGS: 81 16:51:03 -39.165355 0.006063 BFGS: 82 16:51:03 -39.165531 0.005120 BFGS: 83 16:51:03 -39.165603 0.004513 BFGS: 84 16:51:04 -39.165619 0.004387 BFGS: 85 16:51:04 -39.165629 0.004365 BFGS: 86 16:51:04 -39.165654 0.004315 BFGS: 87 16:51:04 -39.165707 0.004179 BFGS: 88 16:51:04 -39.165810 0.003851 BFGS: 89 16:51:05 -39.165941 0.003256 BFGS: 90 16:51:05 -39.166025 0.003142 BFGS: 91 16:51:05 -39.166047 0.003035 BFGS: 92 16:51:05 -39.166054 0.002920 BFGS: 93 16:51:06 -39.166061 0.002924 BFGS: 94 16:51:06 -39.166087 0.002900 BFGS: 95 16:51:06 -39.166139 0.002886 BFGS: 96 16:51:06 -39.166248 0.003161 BFGS: 97 16:51:07 -39.166401 0.004034 BFGS: 98 16:51:07 -39.166537 0.004314 BFGS: 99 16:51:07 -39.166580 0.003941 BFGS: 100 16:51:07 -39.166595 0.003719 BFGS: 101 16:51:07 -39.166603 0.003860 BFGS: 102 16:51:08 -39.166630 0.004138 BFGS: 103 16:51:08 -39.166690 0.004582 BFGS: 104 16:51:08 -39.166782 0.005490 BFGS: 105 16:51:08 -39.166885 0.005581 BFGS: 106 16:51:08 -39.166923 0.005141 BFGS: 107 16:51:08 -39.166938 0.004791 BFGS: 108 16:51:08 -39.166943 0.004711 BFGS: 109 16:51:08 -39.166947 0.004533 BFGS: 110 16:51:09 -39.166963 0.004198 BFGS: 111 16:51:09 -39.166990 0.003917 BFGS: 112 16:51:09 -39.167051 0.004334 BFGS: 113 16:51:09 -39.167158 0.004693 BFGS: 114 16:51:09 -39.167284 0.004643 BFGS: 115 16:51:10 -39.167357 0.004564 BFGS: 116 16:51:10 -39.167377 0.004969 BFGS: 117 16:51:10 -39.167384 0.005208 BFGS: 118 16:51:10 -39.167389 0.005223 BFGS: 119 16:51:10 -39.167448 0.005316 BFGS: 120 16:51:10 -39.167515 0.005352 BFGS: 121 16:51:10 -39.167666 0.005120 BFGS: 122 16:51:10 -39.167811 0.005292 BFGS: 123 16:51:10 -39.167865 0.005109 BFGS: 124 16:51:10 -39.167883 0.004870 BFGS: 125 16:51:10 -39.167888 0.004871 BFGS: 126 16:51:10 -39.167912 0.004846 BFGS: 127 16:51:10 -39.167959 0.004799 BFGS: 128 16:51:10 -39.168068 0.004643 BFGS: 129 16:51:10 -39.168244 0.004323 BFGS: 130 16:51:11 -39.168424 0.003739 BFGS: 131 16:51:11 -39.168506 0.003983 BFGS: 132 16:51:11 -39.168535 0.003870 BFGS: 133 16:51:11 -39.168543 0.003853 BFGS: 134 16:51:11 -39.168553 0.003896 BFGS: 135 16:51:11 -39.168448 0.004926 BFGS: 136 16:51:11 -39.168595 0.003674 BFGS: 137 16:51:11 -39.168622 0.003686 BFGS: 138 16:51:11 -39.168904 0.003345 BFGS: 139 16:51:11 -39.169141 0.003276 BFGS: 140 16:51:11 -39.169292 0.003992 BFGS: 141 16:51:11 -39.169414 0.003332 BFGS: 142 16:51:11 -39.169520 0.002888 BFGS: 143 16:51:11 -39.169586 0.002924 BFGS: 144 16:51:12 -39.169606 0.002255 BFGS: 145 16:51:12 -39.169613 0.002447 BFGS: 146 16:51:12 -39.169618 0.002621 BFGS: 147 16:51:12 -39.169620 0.002679 BFGS: 148 16:51:12 -39.169632 0.002782 BFGS: 149 16:51:12 -39.169656 0.002852 BFGS: 150 16:51:12 -39.169708 0.002890 BFGS: 151 16:51:12 -39.169806 0.002484 BFGS: 152 16:51:12 -39.169890 0.002471 BFGS: 153 16:51:12 -39.170038 0.002822 BFGS: 154 16:51:12 -39.170107 0.002421 BFGS: 155 16:51:13 -39.170123 0.002195 BFGS: 156 16:51:13 -39.170139 0.002081 BFGS: 157 16:51:13 -39.170144 0.001931 BFGS: 158 16:51:13 -39.170146 0.001854 BFGS: 159 16:51:14 -39.170148 0.001879 BFGS: 160 16:51:14 -39.170153 0.001874 BFGS: 161 16:51:14 -39.170163 0.001975 BFGS: 162 16:51:14 -39.170186 0.002116 BFGS: 163 16:51:14 -39.170222 0.002944 BFGS: 164 16:51:14 -39.170276 0.002240 BFGS: 165 16:51:14 -39.170398 0.001141 BFGS: 166 16:51:14 -39.170419 0.000910 BFGS: 167 16:51:14 -39.170423 0.000929 BFGS: 168 16:51:15 -39.170420 0.001150 BFGS: 169 16:51:15 -39.170427 0.000983 BFGS: 170 16:51:15 -39.170427 0.000940 BFGS: 171 16:51:15 -39.170429 0.000924 BFGS: 172 16:51:15 -39.170430 0.000918 BFGS: 173 16:51:15 -39.170434 0.000889 BFGS: 174 16:51:15 -39.170441 0.000828 BFGS: 175 16:51:15 -39.170457 0.000764 BFGS: 176 16:51:15 -39.170483 0.000613 BFGS: 177 16:51:15 -39.170510 0.000433 BFGS: 178 16:51:15 -39.170524 0.000352 BFGS: 179 16:51:15 -39.170527 0.000321 BFGS: 180 16:51:16 -39.170527 0.000316 BFGS: 181 16:51:16 -39.170527 0.000314 BFGS: 182 16:51:16 -39.170527 0.000312 BFGS: 183 16:51:16 -39.170528 0.000309 BFGS: 184 16:51:16 -39.170528 0.000302 BFGS: 185 16:51:16 -39.170529 0.000285 BFGS: 186 16:51:16 -39.170532 0.000367 BFGS: 187 16:51:16 -39.170535 0.000386 BFGS: 188 16:51:16 -39.170539 0.000261 BFGS: 189 16:51:16 -39.170540 0.000168 BFGS: 190 16:51:16 -39.170540 0.000157 BFGS: 191 16:51:16 -39.170540 0.000156 BFGS: 192 16:51:16 -39.170540 0.000153 BFGS: 193 16:51:17 -39.170540 0.000148 BFGS: 194 16:51:17 -39.170540 0.000140 BFGS: 195 16:51:17 -39.170541 0.000129 BFGS: 196 16:51:17 -39.170542 0.000129 BFGS: 197 16:51:18 -39.170544 0.000139 BFGS: 198 16:51:18 -39.170547 0.000167 BFGS: 199 16:51:18 -39.170549 0.000179 BFGS: 200 16:51:19 -39.170549 0.000166 BFGS: 201 16:51:19 -39.170549 0.000159 BFGS: 202 16:51:19 -39.170549 0.000157 BFGS: 203 16:51:19 -39.170549 0.000152 BFGS: 204 16:51:19 -39.170549 0.000145 BFGS: 205 16:51:19 -39.170549 0.000130 BFGS: 206 16:51:19 -39.170550 0.000105 BFGS: 207 16:51:19 -39.170551 0.000069 BFGS: 208 16:51:19 -39.170552 0.000091 BFGS: 209 16:51:19 -39.170554 0.000076 BFGS: 210 16:51:19 -39.170555 0.000031 BFGS: 211 16:51:20 -39.170555 0.000006 BFGS: 212 16:51:20 -39.170555 0.000001 BFGS: 213 16:51:20 -39.170555 0.000000 BFGS: 214 16:51:20 -39.170555 0.000000 BFGS: 215 16:51:20 -39.170555 0.000000 BFGS: 216 16:51:20 -39.170555 0.000000 BFGS: 217 16:51:20 -39.170555 0.000000 BFGS: 218 16:51:20 -39.170555 0.000000 BFGS: 219 16:51:21 -39.170555 0.000000 BFGS: 220 16:51:21 -39.170555 0.000000 BFGS: 221 16:51:21 -39.170555 0.000000 BFGS: 222 16:51:21 -39.170555 0.000000 BFGS: 223 16:51:21 -39.170555 0.000000 BFGS: 224 16:51:21 -39.170555 0.000000 BFGS: 225 16:51:21 -39.170555 0.000000 BFGS: 226 16:51:21 -39.170555 0.000000 BFGS: 227 16:51:21 -39.170555 0.000000 BFGS: 228 16:51:21 -39.170555 0.000000 BFGS: 229 16:51:22 -39.170555 0.000000 BFGS: 230 16:51:22 -39.170555 0.000000 BFGS: 231 16:51:22 -39.170555 0.000000 BFGS: 232 16:51:22 -39.170555 0.000000 BFGS: 233 16:51:22 -39.170555 0.000000 BFGS: 234 16:51:22 -39.170555 0.000000 BFGS: 235 16:51:22 -39.170555 0.000000 BFGS: 236 16:51:22 -39.170555 0.000000 BFGS: 237 16:51:22 -39.170555 0.000000 BFGS: 238 16:51:22 -39.170555 0.000000 BFGS: 239 16:51:22 -39.170555 0.000000 BFGS: 240 16:51:22 -39.170555 0.000000 BFGS: 241 16:51:22 -39.170555 0.000000 BFGS: 242 16:51:23 -39.170555 0.000000 BFGS: 243 16:51:23 -39.170555 0.000000 BFGS: 244 16:51:23 -39.170555 0.000000 BFGS: 245 16:51:23 -39.170555 0.000000 BFGS: 246 16:51:23 -39.170555 0.000000 BFGS: 247 16:51:23 -39.170555 0.000000 BFGS: 248 16:51:23 -39.170555 0.000000 BFGS: 249 16:51:23 -39.170555 0.000000 BFGS: 250 16:51:23 -39.170555 0.000000 BFGS: 251 16:51:23 -39.170555 0.000000 BFGS: 252 16:51:23 -39.170555 0.000000 BFGS: 253 16:51:23 -39.170555 0.000000 BFGS: 254 16:51:23 -39.170555 0.000000 BFGS: 255 16:51:24 -39.170555 0.000000 BFGS: 256 16:51:24 -39.170555 0.000000 BFGS: 257 16:51:24 -39.170555 0.000000 BFGS: 258 16:51:24 -39.170555 0.000000 BFGS: 259 16:51:24 -39.170555 0.000000 BFGS: 260 16:51:24 -39.170555 0.000000 BFGS: 261 16:51:24 -39.170555 0.000000 BFGS: 262 16:51:24 -39.170555 0.000000 BFGS: 263 16:51:24 -39.170555 0.000000 BFGS: 264 16:51:24 -39.170555 0.000000 BFGS: 265 16:51:24 -39.170555 0.000000 BFGS: 266 16:51:24 -39.170555 0.000000 BFGS: 267 16:51:25 -39.170555 0.000000 BFGS: 268 16:51:25 -39.170555 0.000000 BFGS: 269 16:51:25 -39.170555 0.000000 BFGS: 270 16:51:25 -39.170555 0.000000 BFGS: 271 16:51:25 -39.170555 0.000000 BFGS: 272 16:51:25 -39.170555 0.000000 BFGS: 273 16:51:25 -39.170555 0.000000 BFGS: 274 16:51:25 -39.170555 0.000000 BFGS: 275 16:51:25 -39.170555 0.000000 BFGS: 276 16:51:25 -39.170555 0.000000 BFGS: 277 16:51:25 -39.170555 0.000000 BFGS: 278 16:51:25 -39.170555 0.000000 BFGS: 279 16:51:25 -39.170555 0.000000 BFGS: 280 16:51:25 -39.170555 0.000000 BFGS: 281 16:51:25 -39.170555 0.000000 BFGS: 282 16:51:26 -39.170555 0.000000 BFGS: 283 16:51:26 -39.170555 0.000000 BFGS: 284 16:51:26 -39.170555 0.000000 BFGS: 285 16:51:26 -39.170555 0.000000 BFGS: 286 16:51:26 -39.170555 0.000000 BFGS: 287 16:51:26 -39.170555 0.000000 BFGS: 288 16:51:26 -39.170555 0.000000 BFGS: 289 16:51:26 -39.170555 0.000000 BFGS: 290 16:51:26 -39.170555 0.000000 BFGS: 291 16:51:26 -39.170555 0.000000 BFGS: 292 16:51:26 -39.170555 0.000000 BFGS: 293 16:51:26 -39.170555 0.000000 BFGS: 294 16:51:26 -39.170555 0.000000 BFGS: 295 16:51:26 -39.170555 0.000000 BFGS: 296 16:51:26 -39.170555 0.000000 BFGS: 297 16:51:26 -39.170555 0.000000 BFGS: 298 16:51:26 -39.170555 0.000000 BFGS: 299 16:51:26 -39.170555 0.000000 BFGS: 300 16:51:26 -39.170555 0.000000 BFGS: 301 16:51:27 -39.170555 0.000000 BFGS: 302 16:51:27 -39.170555 0.000000 BFGS: 303 16:51:27 -39.170555 0.000000 BFGS: 304 16:51:27 -39.170555 0.000000 BFGS: 305 16:51:27 -39.170555 0.000000 BFGS: 306 16:51:27 -39.170555 0.000000 BFGS: 307 16:51:27 -39.170555 0.000000 BFGS: 308 16:51:27 -39.170555 0.000000 BFGS: 309 16:51:27 -39.170555 0.000000 BFGS: 310 16:51:27 -39.170555 0.000000 BFGS: 311 16:51:27 -39.170555 0.000000 BFGS: 312 16:51:27 -39.170555 0.000000 BFGS: 313 16:51:27 -39.170555 0.000000 BFGS: 314 16:51:27 -39.170555 0.000000 BFGS: 315 16:51:27 -39.170555 0.000000 BFGS: 316 16:51:27 -39.170555 0.000000 BFGS: 317 16:51:28 -39.170555 0.000000 BFGS: 318 16:51:28 -39.170555 0.000000 BFGS: 319 16:51:28 -39.170555 0.000000 BFGS: 320 16:51:28 -39.170555 0.000000 BFGS: 321 16:51:28 -39.170555 0.000000 BFGS: 322 16:51:28 -39.170555 0.000000 BFGS: 323 16:51:28 -39.170555 0.000000 BFGS: 324 16:51:28 -39.170555 0.000000 BFGS: 325 16:51:28 -39.170555 0.000000 BFGS: 326 16:51:28 -39.170555 0.000000 BFGS: 327 16:51:28 -39.170555 0.000000 BFGS: 328 16:51:29 -39.170555 0.000000 BFGS: 329 16:51:29 -39.170555 0.000000 BFGS: 330 16:51:29 -39.170555 0.000000 BFGS: 331 16:51:29 -39.170555 0.000000 BFGS: 332 16:51:29 -39.170555 0.000000 BFGS: 333 16:51:29 -39.170555 0.000000 BFGS: 334 16:51:29 -39.170555 0.000000 BFGS: 335 16:51:29 -39.170555 0.000000 BFGS: 336 16:51:29 -39.170555 0.000000 BFGS: 337 16:51:29 -39.170555 0.000000 BFGS: 338 16:51:29 -39.170555 0.000000 BFGS: 339 16:51:29 -39.170555 0.000000 BFGS: 340 16:51:29 -39.170555 0.000000 BFGS: 341 16:51:29 -39.170555 0.000000 BFGS: 342 16:51:30 -39.170555 0.000000 BFGS: 343 16:51:30 -39.170555 0.000000 BFGS: 344 16:51:30 -39.170555 0.000000 BFGS: 345 16:51:30 -39.170555 0.000000 BFGS: 346 16:51:30 -39.170555 0.000000 BFGS: 347 16:51:30 -39.170555 0.000000 BFGS: 348 16:51:30 -39.170555 0.000000 BFGS: 349 16:51:30 -39.170555 0.000000 BFGS: 350 16:51:30 -39.170555 0.000000 BFGS: 351 16:51:30 -39.170555 0.000000 BFGS: 352 16:51:30 -39.170555 0.000000 BFGS: 353 16:51:30 -39.170555 0.000000 BFGS: 354 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BFGS: 1167 16:52:21 -39.170555 0.000000 BFGS: 1168 16:52:21 -39.170555 0.000000 BFGS: 1169 16:52:21 -39.170555 0.000000 BFGS: 1170 16:52:21 -39.170555 0.000000 BFGS: 1171 16:52:21 -39.170555 0.000000 BFGS: 1172 16:52:21 -39.170555 0.000000 BFGS: 1173 16:52:21 -39.170555 0.000000 BFGS: 1174 16:52:21 -39.170555 0.000000 BFGS: 1175 16:52:21 -39.170555 0.000000 BFGS: 1176 16:52:21 -39.170555 0.000000 BFGS: 1177 16:52:21 -39.170555 0.000000 BFGS: 1178 16:52:21 -39.170555 0.000000 BFGS: 1179 16:52:21 -39.170555 0.000000 BFGS: 1180 16:52:21 -39.170555 0.000000 BFGS: 1181 16:52:21 -39.170555 0.000000 BFGS: 1182 16:52:21 -39.170555 0.000000 BFGS: 1183 16:52:21 -39.170555 0.000000 BFGS: 1184 16:52:21 -39.170555 0.000000 BFGS: 1185 16:52:21 -39.170555 0.000000 BFGS: 1186 16:52:21 -39.170555 0.000000 BFGS: 1187 16:52:22 -39.170555 0.000000 BFGS: 1188 16:52:22 -39.170555 0.000000 BFGS: 1189 16:52:22 -39.170555 0.000000 BFGS: 1190 16:52:22 -39.170555 0.000000 BFGS: 1191 16:52:22 -39.170555 0.000000 BFGS: 1192 16:52:22 -39.170555 0.000000 BFGS: 1193 16:52:22 -39.170555 0.000000 BFGS: 1194 16:52:22 -39.170555 0.000000 BFGS: 1195 16:52:22 -39.170555 0.000000 BFGS: 1196 16:52:22 -39.170555 0.000000 BFGS: 1197 16:52:22 -39.170555 0.000000 BFGS: 1198 16:52:22 -39.170555 0.000000 BFGS: 1199 16:52:22 -39.170555 0.000000 BFGS: 1200 16:52:22 -39.170555 0.000000 BFGS: 1201 16:52:22 -39.170555 0.000000 BFGS: 1202 16:52:22 -39.170555 0.000000 BFGS: 1203 16:52:22 -39.170555 0.000000 BFGS: 1204 16:52:22 -39.170555 0.000000 BFGS: 1205 16:52:22 -39.170555 0.000000 BFGS: 1206 16:52:22 -39.170555 0.000000 BFGS: 1207 16:52:22 -39.170555 0.000000 BFGS: 1208 16:52:22 -39.170555 0.000000 BFGS: 1209 16:52:22 -39.170555 0.000000 BFGS: 1210 16:52:23 -39.170555 0.000000 BFGS: 1211 16:52:23 -39.170555 0.000000 BFGS: 1212 16:52:23 -39.170555 0.000000 BFGS: 1213 16:52:23 -39.170555 0.000000 BFGS: 1214 16:52:23 -39.170555 0.000000 BFGS: 1215 16:52:23 -39.170555 0.000000 BFGS: 1216 16:52:23 -39.170555 0.000000 BFGS: 1217 16:52:23 -39.170555 0.000000 BFGS: 1218 16:52:23 -39.170555 0.000000 BFGS: 1219 16:52:23 -39.170555 0.000000 BFGS: 1220 16:52:23 -39.170555 0.000000 BFGS: 1221 16:52:23 -39.170555 0.000000 BFGS: 1222 16:52:23 -39.170555 0.000000 BFGS: 1223 16:52:23 -39.170555 0.000000 BFGS: 1224 16:52:23 -39.170555 0.000000 BFGS: 1225 16:52:23 -39.170555 0.000000 BFGS: 1226 16:52:23 -39.170555 0.000000 BFGS: 1227 16:52:23 -39.170555 0.000000 BFGS: 1228 16:52:23 -39.170555 0.000000 BFGS: 1229 16:52:24 -39.170555 0.000000 BFGS: 1230 16:52:24 -39.170555 0.000000 BFGS: 1231 16:52:24 -39.170555 0.000000 BFGS: 1232 16:52:24 -39.170555 0.000000 BFGS: 1233 16:52:24 -39.170555 0.000000 BFGS: 1234 16:52:24 -39.170555 0.000000 BFGS: 1235 16:52:24 -39.170555 0.000000 BFGS: 1236 16:52:24 -39.170555 0.000000 BFGS: 1237 16:52:24 -39.170555 0.000000 BFGS: 1238 16:52:24 -39.170555 0.000000 BFGS: 1239 16:52:24 -39.170555 0.000000 BFGS: 1240 16:52:24 -39.170555 0.000000 BFGS: 1241 16:52:24 -39.170555 0.000000 BFGS: 1242 16:52:24 -39.170555 0.000000 BFGS: 1243 16:52:24 -39.170555 0.000000 BFGS: 1244 16:52:25 -39.170555 0.000000 BFGS: 1245 16:52:25 -39.170555 0.000000 BFGS: 1246 16:52:25 -39.170555 0.000000 BFGS: 1247 16:52:25 -39.170555 0.000000 BFGS: 1248 16:52:25 -39.170555 0.000000 BFGS: 1249 16:52:25 -39.170555 0.000000 BFGS: 1250 16:52:25 -39.170555 0.000000 BFGS: 1251 16:52:25 -39.170555 0.000000 BFGS: 1252 16:52:26 -39.170555 0.000000 BFGS: 1253 16:52:26 -39.170555 0.000000 BFGS: 1254 16:52:26 -39.170555 0.000000 BFGS: 1255 16:52:26 -39.170555 0.000000 BFGS: 1256 16:52:26 -39.170555 0.000000 BFGS: 1257 16:52:26 -39.170555 0.000000 BFGS: 1258 16:52:26 -39.170555 0.000000 BFGS: 1259 16:52:26 -39.170555 0.000000 BFGS: 1260 16:52:26 -39.170555 0.000000 BFGS: 1261 16:52:26 -39.170555 0.000000 BFGS: 1262 16:52:26 -39.170555 0.000000 BFGS: 1263 16:52:26 -39.170555 0.000000 BFGS: 1264 16:52:26 -39.170555 0.000000 BFGS: 1265 16:52:26 -39.170555 0.000000 BFGS: 1266 16:52:26 -39.170555 0.000000 BFGS: 1267 16:52:27 -39.170555 0.000000 BFGS: 1268 16:52:27 -39.170555 0.000000 BFGS: 1269 16:52:27 -39.170555 0.000000 BFGS: 1270 16:52:27 -39.170555 0.000000 BFGS: 1271 16:52:27 -39.170555 0.000000 BFGS: 1272 16:52:27 -39.170555 0.000000 BFGS: 1273 16:52:27 -39.170555 0.000000 BFGS: 1274 16:52:27 -39.170555 0.000000 BFGS: 1275 16:52:27 -39.170555 0.000000 BFGS: 1276 16:52:27 -39.170555 0.000000 BFGS: 1277 16:52:27 -39.170555 0.000000 BFGS: 1278 16:52:27 -39.170555 0.000000 BFGS: 1279 16:52:28 -39.170555 0.000000 BFGS: 1280 16:52:28 -39.170555 0.000000 BFGS: 1281 16:52:28 -39.170555 0.000000 BFGS: 1282 16:52:28 -39.170555 0.000000 BFGS: 1283 16:52:28 -39.170555 0.000000 BFGS: 1284 16:52:28 -39.170555 0.000000 BFGS: 1285 16:52:28 -39.170555 0.000000 BFGS: 1286 16:52:28 -39.170555 0.000000 BFGS: 1287 16:52:28 -39.170555 0.000000 BFGS: 1288 16:52:28 -39.170555 0.000000 BFGS: 1289 16:52:28 -39.170555 0.000000 BFGS: 1290 16:52:28 -39.170555 0.000000 BFGS: 1291 16:52:28 -39.170555 0.000000 BFGS: 1292 16:52:28 -39.170555 0.000000 BFGS: 1293 16:52:28 -39.170555 0.000000 BFGS: 1294 16:52:29 -39.170555 0.000000 BFGS: 1295 16:52:29 -39.170555 0.000000 BFGS: 1296 16:52:29 -39.170555 0.000000 BFGS: 1297 16:52:29 -39.170555 0.000000 BFGS: 1298 16:52:29 -39.170555 0.000000 BFGS: 1299 16:52:29 -39.170555 0.000000 BFGS: 1300 16:52:29 -39.170555 0.000000 BFGS: 1301 16:52:29 -39.170555 0.000000 BFGS: 1302 16:52:29 -39.170555 0.000000 BFGS: 1303 16:52:29 -39.170555 0.000000 BFGS: 1304 16:52:29 -39.170555 0.000000 BFGS: 1305 16:52:29 -39.170555 0.000000 BFGS: 1306 16:52:29 -39.170555 0.000000 BFGS: 1307 16:52:29 -39.170555 0.000000 BFGS: 1308 16:52:30 -39.170555 0.000000 BFGS: 1309 16:52:30 -39.170555 0.000000 BFGS: 1310 16:52:30 -39.170555 0.000000 BFGS: 1311 16:52:30 -39.170555 0.000000 BFGS: 1312 16:52:30 -39.170555 0.000000 BFGS: 1313 16:52:30 -39.170555 0.000000 BFGS: 1314 16:52:30 -39.170555 0.000000 BFGS: 1315 16:52:30 -39.170555 0.000000 BFGS: 1316 16:52:30 -39.170555 0.000000 BFGS: 1317 16:52:30 -39.170555 0.000000 BFGS: 1318 16:52:30 -39.170555 0.000000 BFGS: 1319 16:52:30 -39.170555 0.000000 BFGS: 1320 16:52:30 -39.170555 0.000000 BFGS: 1321 16:52:31 -39.170555 0.000000 BFGS: 1322 16:52:31 -39.170555 0.000000 BFGS: 1323 16:52:31 -39.170555 0.000000 BFGS: 1324 16:52:31 -39.170555 0.000000 BFGS: 1325 16:52:31 -39.170555 0.000000 BFGS: 1326 16:52:31 -39.170555 0.000000 BFGS: 1327 16:52:31 -39.170555 0.000000 BFGS: 1328 16:52:31 -39.170555 0.000000 BFGS: 1329 16:52:31 -39.170555 0.000000 BFGS: 1330 16:52:31 -39.170555 0.000000 BFGS: 1331 16:52:31 -39.170555 0.000000 BFGS: 1332 16:52:31 -39.170555 0.000000 BFGS: 1333 16:52:31 -39.170555 0.000000 BFGS: 1334 16:52:31 -39.170555 0.000000 BFGS: 1335 16:52:31 -39.170555 0.000000 BFGS: 1336 16:52:31 -39.170555 0.000000 BFGS: 1337 16:52:31 -39.170555 0.000000 BFGS: 1338 16:52:31 -39.170555 0.000000 BFGS: 1339 16:52:31 -39.170555 0.000000 BFGS: 1340 16:52:31 -39.170555 0.000000 BFGS: 1341 16:52:31 -39.170555 0.000000 BFGS: 1342 16:52:31 -39.170555 0.000000 BFGS: 1343 16:52:32 -39.170555 0.000000 BFGS: 1344 16:52:32 -39.170555 0.000000 BFGS: 1345 16:52:32 -39.170555 0.000000 BFGS: 1346 16:52:32 -39.170555 0.000000 BFGS: 1347 16:52:32 -39.170555 0.000000 BFGS: 1348 16:52:32 -39.170555 0.000000 BFGS: 1349 16:52:32 -39.170555 0.000000 BFGS: 1350 16:52:32 -39.170555 0.000000 BFGS: 1351 16:52:32 -39.170555 0.000000 BFGS: 1352 16:52:32 -39.170555 0.000000 BFGS: 1353 16:52:32 -39.170555 0.000000 BFGS: 1354 16:52:32 -39.170555 0.000000 BFGS: 1355 16:52:32 -39.170555 0.000000 BFGS: 1356 16:52:32 -39.170555 0.000000 BFGS: 1357 16:52:32 -39.170555 0.000000 BFGS: 1358 16:52:32 -39.170555 0.000000 BFGS: 1359 16:52:32 -39.170555 0.000000 BFGS: 1360 16:52:32 -39.170555 0.000000 BFGS: 1361 16:52:32 -39.170555 0.000000 BFGS: 1362 16:52:33 -39.170555 0.000000 BFGS: 1363 16:52:33 -39.170555 0.000000 BFGS: 1364 16:52:33 -39.170555 0.000000 BFGS: 1365 16:52:33 -39.170555 0.000000 BFGS: 1366 16:52:33 -39.170555 0.000000 BFGS: 1367 16:52:33 -39.170555 0.000000 BFGS: 1368 16:52:33 -39.170555 0.000000 BFGS: 1369 16:52:33 -39.170555 0.000000 BFGS: 1370 16:52:33 -39.170555 0.000000 BFGS: 1371 16:52:33 -39.170555 0.000000 BFGS: 1372 16:52:33 -39.170555 0.000000 BFGS: 1373 16:52:33 -39.170555 0.000000 BFGS: 1374 16:52:33 -39.170555 0.000000 BFGS: 1375 16:52:33 -39.170555 0.000000 BFGS: 1376 16:52:33 -39.170555 0.000000 BFGS: 1377 16:52:33 -39.170555 0.000000 BFGS: 1378 16:52:33 -39.170555 0.000000 BFGS: 1379 16:52:33 -39.170555 0.000000 BFGS: 1380 16:52:33 -39.170555 0.000000 BFGS: 1381 16:52:33 -39.170555 0.000000 BFGS: 1382 16:52:33 -39.170555 0.000000 BFGS: 1383 16:52:33 -39.170555 0.000000 BFGS: 1384 16:52:33 -39.170555 0.000000 BFGS: 1385 16:52:33 -39.170555 0.000000 BFGS: 1386 16:52:33 -39.170555 0.000000 BFGS: 1387 16:52:33 -39.170555 0.000000 BFGS: 1388 16:52:34 -39.170555 0.000000 BFGS: 1389 16:52:34 -39.170555 0.000000 BFGS: 1390 16:52:34 -39.170555 0.000000 BFGS: 1391 16:52:34 -39.170555 0.000000 BFGS: 1392 16:52:34 -39.170555 0.000000 BFGS: 1393 16:52:34 -39.170555 0.000000 Minimization converged after 1393 steps. Maximum force component: 8.78536432564656e-09 eV/Angstrom Maximum stress component: 6.6342666746330265e-12 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 = [[0.10582757 0. 0. ] [0.89417243 0. 0.5 ] [0.60582757 0.5 0. ] [0.39417243 0.5 0.5 ] [0.36047486 0.22504982 0.990155 ] [0.63952514 0.77495018 0.490155 ] [0.63952514 0.22504982 0.509845 ] [0.36047486 0.77495018 0.009845 ] [0.86047486 0.72504982 0.990155 ] [0.13952514 0.27495018 0.490155 ] [0.13952514 0.72504982 0.509845 ] [0.86047486 0.27495018 0.009845 ] [0.62206117 0.09892859 0.93073001] [0.37793883 0.90107141 0.43073001] [0.37793883 0.09892859 0.56926999] [0.62206117 0.90107141 0.06926999] [0.12206117 0.59892859 0.93073001] [0.87793883 0.40107141 0.43073001] [0.87793883 0.59892859 0.56926999] [0.12206117 0.40107141 0.06926999] [0.39282935 0.97702316 0.82868868] [0.60717065 0.02297684 0.32868868] [0.60717065 0.97702316 0.67131132] [0.39282935 0.02297684 0.17131132] [0.89282935 0.47702316 0.82868868] [0.10717065 0.52297684 0.32868868] [0.10717065 0.47702316 0.67131132] [0.89282935 0.52297684 0.17131132] [0.89058985 0.03227296 0.85528271] [0.10941015 0.96772704 0.35528271] [0.10941015 0.03227296 0.64471729] [0.89058985 0.96772704 0.14471729] [0.39058985 0.53227296 0.85528271] [0.60941015 0.46772704 0.35528271] [0.60941015 0.53227296 0.64471729] [0.39058985 0.46772704 0.14471729] [0.63633316 0.30564063 0.79048097] [0.36366684 0.69435937 0.29048097] [0.36366684 0.30564063 0.70951903] [0.63633316 0.69435937 0.20951903] [0.13633316 0.80564063 0.79048097] [0.86366684 0.19435937 0.29048097] [0.86366684 0.80564063 0.70951903] [0.13633316 0.19435937 0.20951903] [0.64518482 0.73486379 0.83573884] [0.35481518 0.26513621 0.33573884] [0.35481518 0.73486379 0.66426116] [0.64518482 0.26513621 0.16426116] [0.14518482 0.23486379 0.83573884] [0.85481518 0.76513621 0.33573884] [0.85481518 0.23486379 0.66426116] [0.14518482 0.76513621 0.16426116]] cellpar = Cell([16.95202553550083, 11.459376255684965, 26.618558254530956]) forces = [[-2.54691384e-09 0.00000000e+00 0.00000000e+00] [ 2.54691384e-09 0.00000000e+00 0.00000000e+00] [-2.54691384e-09 7.06238588e-32 0.00000000e+00] [ 2.54691384e-09 0.00000000e+00 0.00000000e+00] [-1.03598430e-09 1.31009059e-09 7.02736985e-10] [ 1.03598430e-09 -1.31009059e-09 7.02736985e-10] [ 1.03598430e-09 1.31009059e-09 -7.02736985e-10] [-1.03598430e-09 -1.31009059e-09 -7.02736985e-10] [-1.03598430e-09 1.31009059e-09 7.02736985e-10] [ 1.03598430e-09 -1.31009059e-09 7.02736985e-10] [ 1.03598430e-09 1.31009059e-09 -7.02736985e-10] [-1.03598430e-09 -1.31009059e-09 -7.02736985e-10] [-1.61115202e-10 8.78536433e-09 3.80763197e-09] [ 1.61115202e-10 -8.78536433e-09 3.80763197e-09] [ 1.61115202e-10 8.78536433e-09 -3.80763197e-09] [-1.61115202e-10 -8.78536433e-09 -3.80763197e-09] [-1.61115202e-10 8.78536433e-09 3.80763197e-09] [ 1.61115202e-10 -8.78536433e-09 3.80763197e-09] [ 1.61115202e-10 8.78536433e-09 -3.80763197e-09] [-1.61115202e-10 -8.78536433e-09 -3.80763197e-09] [ 1.48645383e-10 1.05026296e-09 3.10315375e-09] [-1.48645383e-10 -1.05026296e-09 3.10315375e-09] [-1.48645383e-10 1.05026296e-09 -3.10315375e-09] [ 1.48645383e-10 -1.05026296e-09 -3.10315375e-09] [ 1.48645383e-10 1.05026296e-09 3.10315375e-09] [-1.48645383e-10 -1.05026296e-09 3.10315375e-09] [-1.48645383e-10 1.05026296e-09 -3.10315375e-09] [ 1.48645383e-10 -1.05026296e-09 -3.10315375e-09] [ 1.00048360e-09 -8.44618087e-10 -4.18864447e-09] [-1.00048360e-09 8.44618087e-10 -4.18864447e-09] [-1.00048360e-09 -8.44618087e-10 4.18864447e-09] [ 1.00048360e-09 8.44618087e-10 4.18864447e-09] [ 1.00048360e-09 -8.44618087e-10 -4.18864447e-09] [-1.00048360e-09 8.44618087e-10 -4.18864447e-09] [-1.00048360e-09 -8.44618087e-10 4.18864447e-09] [ 1.00048360e-09 8.44618087e-10 4.18864447e-09] [ 4.75701079e-09 -3.45588794e-09 -3.47753926e-09] [-4.75701079e-09 3.45588794e-09 -3.47753926e-09] [-4.75701079e-09 -3.45588794e-09 3.47753926e-09] [ 4.75701079e-09 3.45588794e-09 3.47753926e-09] [ 4.75701079e-09 -3.45588794e-09 -3.47753926e-09] [-4.75701079e-09 3.45588794e-09 -3.47753926e-09] [-4.75701079e-09 -3.45588794e-09 3.47753926e-09] [ 4.75701079e-09 3.45588794e-09 3.47753926e-09] [-2.78750537e-09 2.98662155e-09 6.36996347e-09] [ 2.78750537e-09 -2.98662155e-09 6.36996347e-09] [ 2.78750537e-09 2.98662155e-09 -6.36996347e-09] [-2.78750537e-09 -2.98662155e-09 -6.36996347e-09] [-2.78750537e-09 2.98662155e-09 6.36996347e-09] [ 2.78750537e-09 -2.98662155e-09 6.36996347e-09] [ 2.78750537e-09 2.98662155e-09 -6.36996347e-09] [-2.78750537e-09 -2.98662155e-09 -6.36996347e-09]] stress = [ 4.76539614e-12 -6.63426667e-12 3.04401387e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.7532799032048682 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0