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: EAM_Dynamo_NicholAckland_2016v2_Rb__MO_874930365376_000 ==== 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 17:45:10 -41.675454 0.094738 BFGS: 1 17:45:10 -41.676669 0.094710 BFGS: 2 17:45:10 -41.719545 0.092734 BFGS: 3 17:45:10 -41.758043 0.088904 BFGS: 4 17:45:11 -41.791421 0.083234 BFGS: 5 17:45:11 -41.819054 0.076169 BFGS: 6 17:45:11 -41.840750 0.068681 BFGS: 7 17:45:11 -41.856643 0.061115 BFGS: 8 17:45:11 -41.866959 0.053474 BFGS: 9 17:45:11 -41.872087 0.045735 BFGS: 10 17:45:11 -41.873297 0.042013 BFGS: 11 17:45:11 -41.874521 0.039503 BFGS: 12 17:45:11 -41.879201 0.034635 BFGS: 13 17:45:11 -41.886311 0.035562 BFGS: 14 17:45:11 -41.896365 0.033824 BFGS: 15 17:45:12 -41.909446 0.027725 BFGS: 16 17:45:12 -41.920191 0.032610 BFGS: 17 17:45:12 -41.922097 0.034787 BFGS: 18 17:45:12 -41.922878 0.033504 BFGS: 19 17:45:12 -41.923242 0.032071 BFGS: 20 17:45:12 -41.924701 0.028052 BFGS: 21 17:45:12 -41.927310 0.029747 BFGS: 22 17:45:12 -41.932054 0.030654 BFGS: 23 17:45:12 -41.936471 0.028928 BFGS: 24 17:45:12 -41.938689 0.025971 BFGS: 25 17:45:13 -41.939383 0.023591 BFGS: 26 17:45:13 -41.939546 0.023055 BFGS: 27 17:45:13 -41.939960 0.022150 BFGS: 28 17:45:13 -41.940781 0.020928 BFGS: 29 17:45:13 -41.942653 0.018908 BFGS: 30 17:45:13 -41.945593 0.016640 BFGS: 31 17:45:13 -41.948364 0.015443 BFGS: 32 17:45:13 -41.949375 0.015968 BFGS: 33 17:45:13 -41.949534 0.016645 BFGS: 34 17:45:14 -41.949587 0.016945 BFGS: 35 17:45:14 -41.949705 0.017332 BFGS: 36 17:45:14 -41.949984 0.017720 BFGS: 37 17:45:14 -41.950616 0.017777 BFGS: 38 17:45:14 -41.951735 0.016685 BFGS: 39 17:45:14 -41.952977 0.013876 BFGS: 40 17:45:14 -41.953632 0.011017 BFGS: 41 17:45:14 -41.953782 0.010213 BFGS: 42 17:45:14 -41.953809 0.010478 BFGS: 43 17:45:14 -41.953842 0.010663 BFGS: 44 17:45:15 -41.953938 0.010957 BFGS: 45 17:45:15 -41.954157 0.011299 BFGS: 46 17:45:15 -41.954633 0.011549 BFGS: 47 17:45:15 -41.955388 0.011272 BFGS: 48 17:45:15 -41.956074 0.010260 BFGS: 49 17:45:15 -41.956352 0.009232 BFGS: 50 17:45:15 -41.956409 0.008827 BFGS: 51 17:45:15 -41.956431 0.008735 BFGS: 52 17:45:15 -41.956492 0.008581 BFGS: 53 17:45:15 -41.956628 0.008320 BFGS: 54 17:45:16 -41.956934 0.007813 BFGS: 55 17:45:16 -41.957449 0.007036 BFGS: 56 17:45:16 -41.957975 0.006306 BFGS: 57 17:45:16 -41.958211 0.006116 BFGS: 58 17:45:16 -41.958256 0.006239 BFGS: 59 17:45:16 -41.958265 0.006314 BFGS: 60 17:45:16 -41.958281 0.006396 BFGS: 61 17:45:16 -41.958321 0.006490 BFGS: 62 17:45:16 -41.958415 0.006521 BFGS: 63 17:45:16 -41.958598 0.006300 BFGS: 64 17:45:17 -41.958841 0.005610 BFGS: 65 17:45:17 -41.959005 0.004747 BFGS: 66 17:45:17 -41.959051 0.004356 BFGS: 67 17:45:17 -41.959059 0.004318 BFGS: 68 17:45:17 -41.959064 0.004320 BFGS: 69 17:45:17 -41.959081 0.004324 BFGS: 70 17:45:17 -41.959121 0.004308 BFGS: 71 17:45:17 -41.959221 0.004223 BFGS: 72 17:45:17 -41.959428 0.003968 BFGS: 73 17:45:17 -41.959756 0.005492 BFGS: 74 17:45:17 -41.960047 0.006248 BFGS: 75 17:45:18 -41.960166 0.005810 BFGS: 76 17:45:18 -41.960191 0.005320 BFGS: 77 17:45:18 -41.960205 0.005060 BFGS: 78 17:45:18 -41.960246 0.004567 BFGS: 79 17:45:18 -41.960338 0.004283 BFGS: 80 17:45:18 -41.960560 0.004648 BFGS: 81 17:45:18 -41.960988 0.005647 BFGS: 82 17:45:18 -41.961434 0.006957 BFGS: 83 17:45:18 -41.961817 0.008284 BFGS: 84 17:45:18 -41.962085 0.009503 BFGS: 85 17:45:19 -41.962149 0.009652 BFGS: 86 17:45:19 -41.962188 0.009563 BFGS: 87 17:45:19 -41.962273 0.009426 BFGS: 88 17:45:19 -41.962468 0.009316 BFGS: 89 17:45:19 -41.962979 0.009531 BFGS: 90 17:45:19 -41.963680 0.010911 BFGS: 91 17:45:19 -41.964415 0.011953 BFGS: 92 17:45:19 -41.965182 0.012784 BFGS: 93 17:45:19 -41.965977 0.013450 BFGS: 94 17:45:20 -41.966826 0.013924 BFGS: 95 17:45:20 -41.967713 0.014174 BFGS: 96 17:45:20 -41.968603 0.014181 BFGS: 97 17:45:20 -41.969449 0.013920 BFGS: 98 17:45:20 -41.970186 0.013365 BFGS: 99 17:45:20 -41.970746 0.012301 BFGS: 100 17:45:20 -41.970998 0.012221 BFGS: 101 17:45:20 -41.971125 0.011905 BFGS: 102 17:45:20 -41.971433 0.012825 BFGS: 103 17:45:20 -41.971771 0.013398 BFGS: 104 17:45:21 -41.972622 0.014053 BFGS: 105 17:45:21 -41.974037 0.014366 BFGS: 106 17:45:21 -41.976311 0.013827 BFGS: 107 17:45:21 -41.977525 0.013171 BFGS: 108 17:45:21 -41.978735 0.012367 BFGS: 109 17:45:21 -41.979768 0.011664 BFGS: 110 17:45:21 -41.980678 0.012138 BFGS: 111 17:45:21 -41.981470 0.013234 BFGS: 112 17:45:21 -41.982155 0.014396 BFGS: 113 17:45:21 -41.982752 0.015602 BFGS: 114 17:45:22 -41.983274 0.016884 BFGS: 115 17:45:22 -41.983740 0.018213 BFGS: 116 17:45:22 -41.984160 0.019558 BFGS: 117 17:45:22 -41.984547 0.020825 BFGS: 118 17:45:22 -41.984903 0.022057 BFGS: 119 17:45:22 -41.985212 0.023135 BFGS: 120 17:45:22 -41.985488 0.024208 BFGS: 121 17:45:22 -41.985704 0.025033 BFGS: 122 17:45:22 -41.985903 0.025929 BFGS: 123 17:45:22 -41.986089 0.026420 BFGS: 124 17:45:22 -41.986446 0.026796 BFGS: 125 17:45:23 -41.987201 0.026841 BFGS: 126 17:45:23 -41.988643 0.026458 BFGS: 127 17:45:23 -41.990561 0.025790 BFGS: 128 17:45:23 -41.993204 0.024682 BFGS: 129 17:45:23 -41.995890 0.023523 BFGS: 130 17:45:23 -41.999033 0.021943 BFGS: 131 17:45:23 -42.001643 0.020516 BFGS: 132 17:45:23 -42.004623 0.018436 BFGS: 133 17:45:23 -42.006461 0.016880 BFGS: 134 17:45:24 -42.008402 0.014734 BFGS: 135 17:45:24 -42.008692 0.014055 BFGS: 136 17:45:24 -42.008924 0.014272 BFGS: 137 17:45:24 -42.009125 0.014427 BFGS: 138 17:45:24 -42.009270 0.014509 BFGS: 139 17:45:24 -42.009872 0.014707 BFGS: 140 17:45:24 -42.011143 0.014877 BFGS: 141 17:45:24 -42.014034 0.014851 BFGS: 142 17:45:25 -42.016676 0.014576 BFGS: 143 17:45:25 -42.018829 0.014220 BFGS: 144 17:45:25 -42.020805 0.013731 BFGS: 145 17:45:25 -42.022506 0.013095 BFGS: 146 17:45:25 -42.023822 0.012305 BFGS: 147 17:45:25 -42.024625 0.012443 BFGS: 148 17:45:25 -42.024871 0.012852 BFGS: 149 17:45:25 -42.024957 0.012919 BFGS: 150 17:45:26 -42.025604 0.012873 BFGS: 151 17:45:26 -42.026619 0.012304 BFGS: 152 17:45:26 -42.028664 0.010957 BFGS: 153 17:45:26 -42.030834 0.010093 BFGS: 154 17:45:26 -42.032001 0.009687 BFGS: 155 17:45:26 -42.032334 0.009061 BFGS: 156 17:45:26 -42.032377 0.008746 BFGS: 157 17:45:26 -42.032429 0.008436 BFGS: 158 17:45:26 -42.032557 0.007956 BFGS: 159 17:45:27 -42.032921 0.007753 BFGS: 160 17:45:27 -42.033623 0.007351 BFGS: 161 17:45:27 -42.034725 0.006094 BFGS: 162 17:45:27 -42.035633 0.004510 BFGS: 163 17:45:27 -42.035990 0.005088 BFGS: 164 17:45:27 -42.036039 0.005054 BFGS: 165 17:45:27 -42.036048 0.004964 BFGS: 166 17:45:27 -42.036059 0.004866 BFGS: 167 17:45:27 -42.036087 0.004684 BFGS: 168 17:45:27 -42.036151 0.004415 BFGS: 169 17:45:27 -42.036301 0.004016 BFGS: 170 17:45:28 -42.036598 0.003556 BFGS: 171 17:45:28 -42.037034 0.003755 BFGS: 172 17:45:28 -42.037332 0.004363 BFGS: 173 17:45:28 -42.037540 0.004567 BFGS: 174 17:45:28 -42.037669 0.004621 BFGS: 175 17:45:28 -42.037742 0.004860 BFGS: 176 17:45:28 -42.037792 0.005480 BFGS: 177 17:45:28 -42.037832 0.006086 BFGS: 178 17:45:28 -42.037872 0.006649 BFGS: 179 17:45:28 -42.037917 0.007152 BFGS: 180 17:45:28 -42.037968 0.007617 BFGS: 181 17:45:29 -42.038043 0.008052 BFGS: 182 17:45:29 -42.038173 0.008449 BFGS: 183 17:45:29 -42.038378 0.008824 BFGS: 184 17:45:29 -42.038665 0.009555 BFGS: 185 17:45:29 -42.039043 0.010305 BFGS: 186 17:45:29 -42.039521 0.011057 BFGS: 187 17:45:29 -42.040114 0.011819 BFGS: 188 17:45:29 -42.040849 0.012602 BFGS: 189 17:45:29 -42.041762 0.013405 BFGS: 190 17:45:29 -42.042863 0.014174 BFGS: 191 17:45:29 -42.044118 0.014893 BFGS: 192 17:45:30 -42.045468 0.015547 BFGS: 193 17:45:30 -42.046849 0.016110 BFGS: 194 17:45:30 -42.048210 0.016577 BFGS: 195 17:45:30 -42.049504 0.016946 BFGS: 196 17:45:30 -42.050747 0.017247 BFGS: 197 17:45:30 -42.051935 0.017482 BFGS: 198 17:45:30 -42.053068 0.017662 BFGS: 199 17:45:30 -42.054145 0.017793 BFGS: 200 17:45:30 -42.055167 0.017883 BFGS: 201 17:45:30 -42.056137 0.017937 BFGS: 202 17:45:30 -42.057057 0.017960 BFGS: 203 17:45:30 -42.057930 0.017959 BFGS: 204 17:45:31 -42.058761 0.017936 BFGS: 205 17:45:31 -42.059551 0.018345 BFGS: 206 17:45:31 -42.060307 0.018997 BFGS: 207 17:45:31 -42.061032 0.019632 BFGS: 208 17:45:31 -42.061732 0.020250 BFGS: 209 17:45:31 -42.062413 0.020857 BFGS: 210 17:45:31 -42.063085 0.021464 BFGS: 211 17:45:31 -42.063757 0.022080 BFGS: 212 17:45:31 -42.064439 0.022708 BFGS: 213 17:45:31 -42.065148 0.023349 BFGS: 214 17:45:31 -42.065903 0.023999 BFGS: 215 17:45:32 -42.066723 0.024652 BFGS: 216 17:45:32 -42.067630 0.025289 BFGS: 217 17:45:32 -42.068647 0.025897 BFGS: 218 17:45:32 -42.069795 0.026465 BFGS: 219 17:45:32 -42.071100 0.026988 BFGS: 220 17:45:32 -42.072590 0.027458 BFGS: 221 17:45:32 -42.074294 0.027868 BFGS: 222 17:45:32 -42.076247 0.028216 BFGS: 223 17:45:32 -42.078482 0.028503 BFGS: 224 17:45:32 -42.081012 0.028729 BFGS: 225 17:45:32 -42.083859 0.028895 BFGS: 226 17:45:32 -42.087041 0.029305 BFGS: 227 17:45:33 -42.090597 0.031912 BFGS: 228 17:45:33 -42.094563 0.034558 BFGS: 229 17:45:33 -42.098907 0.037106 BFGS: 230 17:45:33 -42.103565 0.039510 BFGS: 231 17:45:33 -42.108482 0.041742 BFGS: 232 17:45:33 -42.113606 0.043788 BFGS: 233 17:45:33 -42.118892 0.045643 BFGS: 234 17:45:33 -42.124302 0.047308 BFGS: 235 17:45:33 -42.129800 0.048790 BFGS: 236 17:45:33 -42.135356 0.050104 BFGS: 237 17:45:33 -42.140942 0.051270 BFGS: 238 17:45:34 -42.146540 0.052277 BFGS: 239 17:45:34 -42.152137 0.053125 BFGS: 240 17:45:34 -42.157720 0.053840 BFGS: 241 17:45:34 -42.163282 0.054433 BFGS: 242 17:45:34 -42.168827 0.054880 BFGS: 243 17:45:34 -42.174336 0.055174 BFGS: 244 17:45:34 -42.179766 0.055343 BFGS: 245 17:45:34 -42.185075 0.055412 BFGS: 246 17:45:34 -42.190260 0.055439 BFGS: 247 17:45:34 -42.195499 0.055428 BFGS: 248 17:45:34 -42.200975 0.055365 BFGS: 249 17:45:34 -42.206708 0.055212 BFGS: 250 17:45:35 -42.212642 0.054988 BFGS: 251 17:45:35 -42.218793 0.054673 BFGS: 252 17:45:35 -42.225116 0.054274 BFGS: 253 17:45:35 -42.230571 0.054012 BFGS: 254 17:45:35 -42.237072 0.053259 BFGS: 255 17:45:35 -42.241511 0.052427 BFGS: 256 17:45:35 -42.247215 0.051544 BFGS: 257 17:45:35 -42.252479 0.050646 BFGS: 258 17:45:35 -42.257560 0.049749 BFGS: 259 17:45:35 -42.262304 0.048765 BFGS: 260 17:45:35 -42.266981 0.047843 BFGS: 261 17:45:36 -42.271361 0.046801 BFGS: 262 17:45:36 -42.275779 0.045841 BFGS: 263 17:45:36 -42.280008 0.044782 BFGS: 264 17:45:36 -42.284290 0.043776 BFGS: 265 17:45:36 -42.288482 0.042718 BFGS: 266 17:45:36 -42.292720 0.041688 BFGS: 267 17:45:36 -42.296960 0.040622 BFGS: 268 17:45:36 -42.301284 0.039552 BFGS: 269 17:45:36 -42.305676 0.038452 BFGS: 270 17:45:36 -42.310181 0.037334 BFGS: 271 17:45:36 -42.314800 0.036187 BFGS: 272 17:45:37 -42.319559 0.035015 BFGS: 273 17:45:37 -42.324457 0.033812 BFGS: 274 17:45:37 -42.329194 0.035036 BFGS: 275 17:45:37 -42.333722 0.037582 BFGS: 276 17:45:37 -42.337998 0.040434 BFGS: 277 17:45:37 -42.341972 0.043571 BFGS: 278 17:45:37 -42.345591 0.046963 BFGS: 279 17:45:37 -42.348807 0.050573 BFGS: 280 17:45:37 -42.351591 0.054345 BFGS: 281 17:45:37 -42.353927 0.058220 BFGS: 282 17:45:37 -42.355812 0.062143 BFGS: 283 17:45:38 -42.357273 0.066004 BFGS: 284 17:45:38 -42.358376 0.069769 BFGS: 285 17:45:38 -42.359289 0.073405 BFGS: 286 17:45:38 -42.360285 0.075652 BFGS: 287 17:45:38 -42.363019 0.078223 BFGS: 288 17:45:38 -42.367857 0.078264 BFGS: 289 17:45:38 -42.376701 0.073574 BFGS: 290 17:45:38 -42.384121 0.067428 BFGS: 291 17:45:38 -42.389675 0.062253 BFGS: 292 17:45:38 -42.394362 0.057491 BFGS: 293 17:45:38 -42.398606 0.053028 BFGS: 294 17:45:39 -42.402453 0.048743 BFGS: 295 17:45:39 -42.405998 0.044636 BFGS: 296 17:45:39 -42.409226 0.040648 BFGS: 297 17:45:39 -42.412172 0.036792 BFGS: 298 17:45:39 -42.414823 0.033035 BFGS: 299 17:45:39 -42.417198 0.029389 BFGS: 300 17:45:39 -42.419291 0.025835 BFGS: 301 17:45:39 -42.421120 0.024460 BFGS: 302 17:45:39 -42.422686 0.024037 BFGS: 303 17:45:39 -42.424008 0.023625 BFGS: 304 17:45:39 -42.425098 0.023241 BFGS: 305 17:45:39 -42.425983 0.022870 BFGS: 306 17:45:40 -42.426693 0.022531 BFGS: 307 17:45:40 -42.427270 0.022212 BFGS: 308 17:45:40 -42.427751 0.021962 BFGS: 309 17:45:40 -42.428167 0.021775 BFGS: 310 17:45:40 -42.428545 0.021745 BFGS: 311 17:45:40 -42.428926 0.021800 BFGS: 312 17:45:40 -42.429432 0.022119 BFGS: 313 17:45:40 -42.430328 0.022418 BFGS: 314 17:45:40 -42.431971 0.023095 BFGS: 315 17:45:40 -42.434930 0.023520 BFGS: 316 17:45:40 -42.439939 0.024772 BFGS: 317 17:45:41 -42.444060 0.025121 BFGS: 318 17:45:41 -42.447948 0.025707 BFGS: 319 17:45:41 -42.451662 0.026230 BFGS: 320 17:45:41 -42.454784 0.027015 BFGS: 321 17:45:41 -42.457485 0.027918 BFGS: 322 17:45:41 -42.459820 0.029032 BFGS: 323 17:45:41 -42.461846 0.030300 BFGS: 324 17:45:41 -42.463563 0.031702 BFGS: 325 17:45:41 -42.464994 0.033225 BFGS: 326 17:45:41 -42.466167 0.034826 BFGS: 327 17:45:41 -42.467106 0.036474 BFGS: 328 17:45:42 -42.467845 0.038140 BFGS: 329 17:45:42 -42.468430 0.039802 BFGS: 330 17:45:42 -42.468922 0.041443 BFGS: 331 17:45:42 -42.469396 0.043077 BFGS: 332 17:45:42 -42.469939 0.044752 BFGS: 333 17:45:42 -42.470614 0.046553 BFGS: 334 17:45:42 -42.471424 0.048536 BFGS: 335 17:45:43 -42.473115 0.050741 BFGS: 336 17:45:43 -42.476319 0.052006 BFGS: 337 17:45:43 -42.480246 0.051660 BFGS: 338 17:45:43 -42.483490 0.050121 BFGS: 339 17:45:43 -42.485797 0.048504 BFGS: 340 17:45:43 -42.487531 0.047116 BFGS: 341 17:45:43 -42.488922 0.045962 BFGS: 342 17:45:43 -42.490092 0.045014 BFGS: 343 17:45:43 -42.491110 0.044206 BFGS: 344 17:45:44 -42.492018 0.043489 BFGS: 345 17:45:44 -42.492853 0.042835 BFGS: 346 17:45:44 -42.493648 0.042235 BFGS: 347 17:45:44 -42.494453 0.041627 BFGS: 348 17:45:44 -42.495324 0.040987 BFGS: 349 17:45:44 -42.496359 0.040157 BFGS: 350 17:45:44 -42.497686 0.039136 BFGS: 351 17:45:44 -42.499624 0.037333 BFGS: 352 17:45:44 -42.502441 0.034050 BFGS: 353 17:45:44 -42.505102 0.030463 BFGS: 354 17:45:44 -42.506853 0.028514 BFGS: 355 17:45:44 -42.508214 0.027476 BFGS: 356 17:45:45 -42.509413 0.026725 BFGS: 357 17:45:45 -42.510465 0.026102 BFGS: 358 17:45:45 -42.511355 0.025455 BFGS: 359 17:45:45 -42.512064 0.024700 BFGS: 360 17:45:45 -42.512562 0.023834 BFGS: 361 17:45:45 -42.512858 0.024166 BFGS: 362 17:45:45 -42.513019 0.024281 BFGS: 363 17:45:45 -42.513271 0.024193 BFGS: 364 17:45:45 -42.513584 0.023571 BFGS: 365 17:45:45 -42.514198 0.022355 BFGS: 366 17:45:45 -42.514823 0.021101 BFGS: 367 17:45:46 -42.515546 0.020086 BFGS: 368 17:45:46 -42.516378 0.019606 BFGS: 369 17:45:46 -42.517331 0.019070 BFGS: 370 17:45:46 -42.518408 0.018495 BFGS: 371 17:45:46 -42.519618 0.017871 BFGS: 372 17:45:46 -42.520965 0.017195 BFGS: 373 17:45:46 -42.522457 0.016458 BFGS: 374 17:45:46 -42.524097 0.015647 BFGS: 375 17:45:46 -42.525886 0.014744 BFGS: 376 17:45:46 -42.527819 0.013724 BFGS: 377 17:45:46 -42.529855 0.012565 BFGS: 378 17:45:46 -42.531705 0.011401 BFGS: 379 17:45:47 -42.533371 0.010213 BFGS: 380 17:45:47 -42.534849 0.008994 BFGS: 381 17:45:47 -42.536119 0.007733 BFGS: 382 17:45:47 -42.537155 0.006407 BFGS: 383 17:45:47 -42.537923 0.005000 BFGS: 384 17:45:47 -42.538375 0.003479 BFGS: 385 17:45:47 -42.538477 0.002574 BFGS: 386 17:45:47 -42.538501 0.002636 BFGS: 387 17:45:47 -42.538540 0.002672 BFGS: 388 17:45:47 -42.538545 0.002705 BFGS: 389 17:45:47 -42.538551 0.002781 BFGS: 390 17:45:48 -42.538559 0.002822 BFGS: 391 17:45:48 -42.538581 0.002822 BFGS: 392 17:45:48 -42.538623 0.002830 BFGS: 393 17:45:48 -42.538712 0.003281 BFGS: 394 17:45:48 -42.538868 0.003748 BFGS: 395 17:45:48 -42.539105 0.003765 BFGS: 396 17:45:48 -42.539379 0.002860 BFGS: 397 17:45:48 -42.539607 0.001662 BFGS: 398 17:45:48 -42.539732 0.001264 BFGS: 399 17:45:48 -42.539778 0.000758 BFGS: 400 17:45:48 -42.539789 0.000513 BFGS: 401 17:45:48 -42.539791 0.000460 BFGS: 402 17:45:49 -42.539791 0.000509 BFGS: 403 17:45:49 -42.539791 0.000548 BFGS: 404 17:45:49 -42.539791 0.000596 BFGS: 405 17:45:49 -42.539791 0.000625 BFGS: 406 17:45:49 -42.539791 0.000657 BFGS: 407 17:45:49 -42.539791 0.000670 BFGS: 408 17:45:49 -42.539791 0.000683 BFGS: 409 17:45:49 -42.539791 0.000685 BFGS: 410 17:45:49 -42.539791 0.000684 BFGS: 411 17:45:49 -42.539791 0.000683 BFGS: 412 17:45:49 -42.539791 0.000679 BFGS: 413 17:45:50 -42.539791 0.000677 BFGS: 414 17:45:50 -42.539791 0.000671 BFGS: 415 17:45:50 -42.539792 0.000663 BFGS: 416 17:45:50 -42.539792 0.000648 BFGS: 417 17:45:50 -42.539792 0.000624 BFGS: 418 17:45:50 -42.539792 0.000584 BFGS: 419 17:45:50 -42.539792 0.000514 BFGS: 420 17:45:50 -42.539794 0.000397 BFGS: 421 17:45:50 -42.539798 0.000364 BFGS: 422 17:45:50 -42.539805 0.000409 BFGS: 423 17:45:50 -42.539815 0.000386 BFGS: 424 17:45:50 -42.539821 0.000221 BFGS: 425 17:45:51 -42.539823 0.000075 BFGS: 426 17:45:51 -42.539823 0.000009 BFGS: 427 17:45:51 -42.539823 0.000000 BFGS: 428 17:45:51 -42.539823 0.000000 BFGS: 429 17:45:51 -42.539823 0.000000 BFGS: 430 17:45:51 -42.539823 0.000000 BFGS: 431 17:45:51 -42.539823 0.000000 Minimization converged after 431 steps. Maximum force component: 1.4638072687474759e-09 eV/Angstrom Maximum stress component: 8.637981940405949e-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 = [[1.24490880e-01 9.40910907e-36 0.00000000e+00] [8.75509120e-01 0.00000000e+00 5.00000000e-01] [6.24490880e-01 5.00000000e-01 1.58237275e-32] [3.75509120e-01 5.00000000e-01 5.00000000e-01] [3.74572061e-01 2.50296205e-01 1.00000000e+00] [6.25427939e-01 7.49703795e-01 5.00000000e-01] [6.25427939e-01 2.50296205e-01 5.00000000e-01] [3.74572061e-01 7.49703795e-01 5.90248424e-12] [8.74572061e-01 7.50296205e-01 1.00000000e+00] [1.25427939e-01 2.49703795e-01 5.00000000e-01] [1.25427939e-01 7.50296205e-01 5.00000000e-01] [8.74572061e-01 2.49703795e-01 5.90248402e-12] [6.24499341e-01 1.50393751e-10 9.22832662e-01] [3.75500659e-01 1.00000000e+00 4.22832662e-01] [3.75500659e-01 1.50393751e-10 5.77167338e-01] [6.24499341e-01 1.00000000e+00 7.71673380e-02] [1.24499341e-01 5.00000000e-01 9.22832662e-01] [8.75500659e-01 5.00000000e-01 4.22832662e-01] [8.75500659e-01 5.00000000e-01 5.77167338e-01] [1.24499341e-01 5.00000000e-01 7.71673380e-02] [3.29159610e-01 1.00000000e+00 8.63711350e-01] [6.70840390e-01 4.51126420e-10 3.63711350e-01] [6.70840390e-01 1.00000000e+00 6.36288650e-01] [3.29159610e-01 4.51126420e-10 1.36288650e-01] [8.29159610e-01 5.00000000e-01 8.63711350e-01] [1.70840390e-01 5.00000000e-01 3.63711350e-01] [1.70840390e-01 5.00000000e-01 6.36288650e-01] [8.29159610e-01 5.00000000e-01 1.36288650e-01] [9.18965002e-01 9.36227798e-11 8.62735940e-01] [8.10349980e-02 1.00000000e+00 3.62735940e-01] [8.10349980e-02 9.36227798e-11 6.37264060e-01] [9.18965002e-01 1.00000000e+00 1.37264060e-01] [4.18965002e-01 5.00000000e-01 8.62735940e-01] [5.81034998e-01 5.00000000e-01 3.62735940e-01] [5.81034998e-01 5.00000000e-01 6.37264060e-01] [4.18965002e-01 5.00000000e-01 1.37264060e-01] [6.25107476e-01 2.42774757e-01 7.82616714e-01] [3.74892524e-01 7.57225243e-01 2.82616714e-01] [3.74892524e-01 2.42774757e-01 7.17383286e-01] [6.25107476e-01 7.57225243e-01 2.17383286e-01] [1.25107476e-01 7.42774757e-01 7.82616714e-01] [8.74892524e-01 2.57225243e-01 2.82616714e-01] [8.74892524e-01 7.42774757e-01 7.17383286e-01] [1.25107476e-01 2.57225243e-01 2.17383286e-01] [6.25107476e-01 7.57225243e-01 7.82616714e-01] [3.74892524e-01 2.42774757e-01 2.82616714e-01] [3.74892524e-01 7.57225243e-01 7.17383286e-01] [6.25107476e-01 2.42774757e-01 2.17383286e-01] [1.25107476e-01 2.57225243e-01 7.82616714e-01] [8.74892524e-01 7.42774757e-01 2.82616714e-01] [8.74892524e-01 2.57225243e-01 7.17383286e-01] [1.25107476e-01 7.42774757e-01 2.17383286e-01]] cellpar = Cell([15.734605321315993, 9.33494767926251, 31.214359769692273]) forces = [[ 8.25759792e-12 0.00000000e+00 0.00000000e+00] [-8.25759792e-12 0.00000000e+00 0.00000000e+00] [ 8.25759792e-12 0.00000000e+00 0.00000000e+00] [-8.25759792e-12 0.00000000e+00 0.00000000e+00] [ 7.54791304e-10 -4.36986267e-10 -3.80617111e-10] [-7.54791304e-10 4.36986267e-10 -3.80617111e-10] [-7.54791304e-10 -4.36986267e-10 3.80617111e-10] [ 7.54791304e-10 4.36986267e-10 3.80617111e-10] [ 7.54791304e-10 -4.36986267e-10 -3.80617111e-10] [-7.54791304e-10 4.36986267e-10 -3.80617111e-10] [-7.54791304e-10 -4.36986267e-10 3.80617111e-10] [ 7.54791304e-10 4.36986267e-10 3.80617111e-10] [-1.11506333e-09 -1.78353270e-10 -3.85479002e-10] [ 1.11506333e-09 1.78353270e-10 -3.85479002e-10] [ 1.11506333e-09 -1.78353270e-10 3.85479002e-10] [-1.11506333e-09 1.78353270e-10 3.85479002e-10] [-1.11506333e-09 -1.78353270e-10 -3.85479002e-10] [ 1.11506333e-09 1.78353270e-10 -3.85479002e-10] [ 1.11506333e-09 -1.78353270e-10 3.85479002e-10] [-1.11506333e-09 1.78353270e-10 3.85479002e-10] [-4.01208558e-10 1.46380727e-09 -6.71348040e-11] [ 4.01208558e-10 -1.46380727e-09 -6.71348040e-11] [ 4.01208558e-10 1.46380727e-09 6.71348040e-11] [-4.01208558e-10 -1.46380727e-09 6.71348040e-11] [-4.01208558e-10 1.46380727e-09 -6.71348040e-11] [ 4.01208558e-10 -1.46380727e-09 -6.71348040e-11] [ 4.01208558e-10 1.46380727e-09 6.71348040e-11] [-4.01208558e-10 -1.46380727e-09 6.71348040e-11] [ 1.00876518e-09 -1.24272900e-09 -1.33939330e-09] [-1.00876518e-09 1.24272900e-09 -1.33939330e-09] [-1.00876518e-09 -1.24272900e-09 1.33939330e-09] [ 1.00876518e-09 1.24272900e-09 1.33939330e-09] [ 1.00876518e-09 -1.24272900e-09 -1.33939330e-09] [-1.00876518e-09 1.24272900e-09 -1.33939330e-09] [-1.00876518e-09 -1.24272900e-09 1.33939330e-09] [ 1.00876518e-09 1.24272900e-09 1.33939330e-09] [-2.49550462e-10 4.90827755e-10 -6.66631361e-10] [ 2.49550462e-10 -4.90827755e-10 -6.66631361e-10] [ 2.49550462e-10 4.90827755e-10 6.66631361e-10] [-2.49550462e-10 -4.90827755e-10 6.66631361e-10] [-2.49550462e-10 4.90827755e-10 -6.66631361e-10] [ 2.49550462e-10 -4.90827755e-10 -6.66631361e-10] [ 2.49550462e-10 4.90827755e-10 6.66631361e-10] [-2.49550462e-10 -4.90827755e-10 6.66631361e-10] [ 5.76104224e-10 -5.68521323e-10 9.36102938e-11] [-5.76104224e-10 5.68521323e-10 9.36102938e-11] [-5.76104224e-10 -5.68521323e-10 -9.36102938e-11] [ 5.76104224e-10 5.68521323e-10 -9.36102938e-11] [ 5.76104224e-10 -5.68521323e-10 9.36102938e-11] [-5.76104224e-10 5.68521323e-10 9.36102938e-11] [-5.76104224e-10 -5.68521323e-10 -9.36102938e-11] [ 5.76104224e-10 5.68521323e-10 -9.36102938e-11]] stress = [-4.75448156e-12 5.47605693e-12 8.63798194e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -0.8180735219673778 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC52_20_a6c, while relaxed is A_oC52_63_c3fgh. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.