element(s): ['O'] AFLOW prototype label: A_oP24_61_3c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9345', '1.0954503', '1.1286034', '0.96397784', '0.54903628', '0.82432575', '0.85504968', '0.66977468', '0.88726476', '0.74875817', '0.62965334', '0.015772569'] model name: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.96397784 0.54903628 0.82432575] [0.85504968 0.66977468 0.88726476] [0.74875817 0.62965334 0.01577257]] spacegroup = 61 cell = [[6.9345, 0, 0], [0, 7.5964, 0], [0, 0, 7.8263]] ========================================= Step Time Energy fmax BFGS: 0 16:10:27 -47.203229 2.784950 BFGS: 1 16:10:28 -48.166551 0.473771 BFGS: 2 16:10:28 -48.200616 0.162530 BFGS: 3 16:10:28 -48.207808 0.188065 BFGS: 4 16:10:28 -48.222297 0.225121 BFGS: 5 16:10:28 -48.277411 0.489202 BFGS: 6 16:10:28 -48.315144 0.775020 BFGS: 7 16:10:28 -48.344451 0.573039 BFGS: 8 16:10:28 -48.384724 0.436520 BFGS: 9 16:10:28 -48.453881 0.146072 BFGS: 10 16:10:29 -48.482454 0.209967 BFGS: 11 16:10:29 -48.484909 0.254880 BFGS: 12 16:10:29 -48.489665 0.305486 BFGS: 13 16:10:29 -48.500973 0.378697 BFGS: 14 16:10:29 -48.520139 0.440468 BFGS: 15 16:10:29 -48.542156 0.443939 BFGS: 16 16:10:29 -48.564777 0.429586 BFGS: 17 16:10:29 -48.586904 0.405497 BFGS: 18 16:10:29 -48.607316 0.374668 BFGS: 19 16:10:29 -48.625606 0.339550 BFGS: 20 16:10:29 -48.641700 0.303264 BFGS: 21 16:10:29 -48.655651 0.268070 BFGS: 22 16:10:29 -48.667677 0.235913 BFGS: 23 16:10:29 -48.678097 0.207835 BFGS: 24 16:10:30 -48.687272 0.184532 BFGS: 25 16:10:30 -48.695835 0.170679 BFGS: 26 16:10:30 -48.704558 0.177439 BFGS: 27 16:10:30 -48.715198 0.186414 BFGS: 28 16:10:30 -48.728048 0.193136 BFGS: 29 16:10:30 -48.741851 0.192957 BFGS: 30 16:10:30 -48.752940 0.155272 BFGS: 31 16:10:30 -48.760387 0.082862 BFGS: 32 16:10:30 -48.763031 0.071244 BFGS: 33 16:10:30 -48.766043 0.088685 BFGS: 34 16:10:30 -48.769123 0.113217 BFGS: 35 16:10:30 -48.771889 0.125700 BFGS: 36 16:10:30 -48.774414 0.124600 BFGS: 37 16:10:30 -48.777350 0.111760 BFGS: 38 16:10:30 -48.784963 0.111552 BFGS: 39 16:10:31 -48.802867 0.146298 BFGS: 40 16:10:31 -48.819966 0.112192 BFGS: 41 16:10:31 -48.821667 0.074848 BFGS: 42 16:10:31 -48.824724 0.079933 BFGS: 43 16:10:31 -48.827872 0.119251 BFGS: 44 16:10:31 -48.833071 0.177735 BFGS: 45 16:10:31 -48.841652 0.232762 BFGS: 46 16:10:31 -48.851178 0.257086 BFGS: 47 16:10:31 -48.861357 0.258410 BFGS: 48 16:10:31 -48.871558 0.243203 BFGS: 49 16:10:31 -48.881044 0.220086 BFGS: 50 16:10:31 -48.888321 0.193130 BFGS: 51 16:10:31 -48.891557 0.117302 BFGS: 52 16:10:31 -48.892408 0.080531 BFGS: 53 16:10:31 -48.893142 0.053073 BFGS: 54 16:10:31 -48.894748 0.068349 BFGS: 55 16:10:32 -48.896321 0.092527 BFGS: 56 16:10:32 -48.897926 0.106958 BFGS: 57 16:10:32 -48.899522 0.130299 BFGS: 58 16:10:32 -48.901540 0.146336 BFGS: 59 16:10:32 -48.904113 0.154690 BFGS: 60 16:10:32 -48.907128 0.151886 BFGS: 61 16:10:32 -48.910519 0.149308 BFGS: 62 16:10:32 -48.914494 0.150026 BFGS: 63 16:10:32 -48.918755 0.150311 BFGS: 64 16:10:32 -48.923117 0.149203 BFGS: 65 16:10:32 -48.927463 0.146968 BFGS: 66 16:10:32 -48.931718 0.144031 BFGS: 67 16:10:32 -48.935839 0.140746 BFGS: 68 16:10:32 -48.939801 0.137368 BFGS: 69 16:10:32 -48.943589 0.134065 BFGS: 70 16:10:32 -48.947199 0.130964 BFGS: 71 16:10:32 -48.950632 0.128161 BFGS: 72 16:10:33 -48.953894 0.125878 BFGS: 73 16:10:33 -48.956952 0.123701 BFGS: 74 16:10:33 -48.959844 0.120434 BFGS: 75 16:10:33 -48.962592 0.117516 BFGS: 76 16:10:33 -48.965113 0.113887 BFGS: 77 16:10:33 -48.967764 0.108530 BFGS: 78 16:10:33 -48.970428 0.101728 BFGS: 79 16:10:33 -48.973007 0.094143 BFGS: 80 16:10:33 -48.975443 0.086209 BFGS: 81 16:10:33 -48.977704 0.078344 BFGS: 82 16:10:33 -48.979784 0.070872 BFGS: 83 16:10:33 -48.981690 0.063931 BFGS: 84 16:10:33 -48.983430 0.057766 BFGS: 85 16:10:33 -48.985021 0.051999 BFGS: 86 16:10:33 -48.986479 0.046890 BFGS: 87 16:10:33 -48.987815 0.042254 BFGS: 88 16:10:33 -48.989043 0.038172 BFGS: 89 16:10:33 -48.990171 0.034535 BFGS: 90 16:10:33 -48.991209 0.031362 BFGS: 91 16:10:33 -48.992162 0.028546 BFGS: 92 16:10:34 -48.993035 0.026068 BFGS: 93 16:10:34 -48.993832 0.023802 BFGS: 94 16:10:34 -48.994555 0.022986 BFGS: 95 16:10:34 -48.995206 0.022629 BFGS: 96 16:10:34 -48.995788 0.022363 BFGS: 97 16:10:34 -48.996307 0.022153 BFGS: 98 16:10:34 -48.996784 0.021826 BFGS: 99 16:10:34 -48.997218 0.022106 BFGS: 100 16:10:34 -48.997622 0.023351 BFGS: 101 16:10:34 -48.997998 0.024487 BFGS: 102 16:10:34 -48.998354 0.026273 BFGS: 103 16:10:34 -48.998691 0.027583 BFGS: 104 16:10:34 -48.999012 0.029566 BFGS: 105 16:10:34 -48.999316 0.030861 BFGS: 106 16:10:35 -48.999622 0.032116 BFGS: 107 16:10:35 -48.999914 0.037960 BFGS: 108 16:10:35 -49.000261 0.034579 BFGS: 109 16:10:35 -49.000587 0.035159 BFGS: 110 16:10:35 -49.001006 0.029185 BFGS: 111 16:10:35 -49.001385 0.029476 BFGS: 112 16:10:35 -49.001764 0.031752 BFGS: 113 16:10:35 -49.002144 0.035507 BFGS: 114 16:10:35 -49.002526 0.040322 BFGS: 115 16:10:35 -49.002909 0.045831 BFGS: 116 16:10:35 -49.003291 0.051762 BFGS: 117 16:10:35 -49.003672 0.057920 BFGS: 118 16:10:35 -49.004052 0.064171 BFGS: 119 16:10:35 -49.004430 0.071492 BFGS: 120 16:10:35 -49.004808 0.078651 BFGS: 121 16:10:36 -49.005185 0.085595 BFGS: 122 16:10:36 -49.005562 0.092276 BFGS: 123 16:10:36 -49.005941 0.098658 BFGS: 124 16:10:36 -49.006324 0.104708 BFGS: 125 16:10:36 -49.006710 0.110406 BFGS: 126 16:10:36 -49.007103 0.115742 BFGS: 127 16:10:36 -49.007504 0.120706 BFGS: 128 16:10:36 -49.007913 0.125288 BFGS: 129 16:10:36 -49.008331 0.129481 BFGS: 130 16:10:36 -49.008759 0.133277 BFGS: 131 16:10:36 -49.009198 0.136674 BFGS: 132 16:10:36 -49.009648 0.139668 BFGS: 133 16:10:36 -49.010108 0.142259 BFGS: 134 16:10:36 -49.010580 0.144449 BFGS: 135 16:10:36 -49.011062 0.146241 BFGS: 136 16:10:36 -49.011555 0.147640 BFGS: 137 16:10:36 -49.012057 0.148653 BFGS: 138 16:10:37 -49.012569 0.149290 BFGS: 139 16:10:37 -49.013088 0.149561 BFGS: 140 16:10:37 -49.013615 0.149482 BFGS: 141 16:10:37 -49.014148 0.149067 BFGS: 142 16:10:37 -49.014686 0.148336 BFGS: 143 16:10:37 -49.015228 0.147308 BFGS: 144 16:10:37 -49.015772 0.146007 BFGS: 145 16:10:37 -49.016318 0.144456 BFGS: 146 16:10:37 -49.016865 0.142681 BFGS: 147 16:10:37 -49.017410 0.140708 BFGS: 148 16:10:37 -49.017953 0.138563 BFGS: 149 16:10:37 -49.018493 0.136272 BFGS: 150 16:10:37 -49.019030 0.133861 BFGS: 151 16:10:37 -49.019561 0.131353 BFGS: 152 16:10:37 -49.020087 0.128770 BFGS: 153 16:10:37 -49.020607 0.126135 BFGS: 154 16:10:37 -49.021121 0.123464 BFGS: 155 16:10:37 -49.021628 0.120775 BFGS: 156 16:10:37 -49.022127 0.118083 BFGS: 157 16:10:38 -49.022620 0.115399 BFGS: 158 16:10:38 -49.023104 0.112733 BFGS: 159 16:10:38 -49.023582 0.110094 BFGS: 160 16:10:38 -49.024052 0.107488 BFGS: 161 16:10:38 -49.024514 0.104920 BFGS: 162 16:10:38 -49.024969 0.102393 BFGS: 163 16:10:38 -49.025417 0.099910 BFGS: 164 16:10:38 -49.025857 0.097472 BFGS: 165 16:10:38 -49.026290 0.095080 BFGS: 166 16:10:38 -49.026716 0.092734 BFGS: 167 16:10:38 -49.027136 0.090433 BFGS: 168 16:10:38 -49.027548 0.088177 BFGS: 169 16:10:38 -49.027954 0.085964 BFGS: 170 16:10:38 -49.028353 0.083794 BFGS: 171 16:10:38 -49.028746 0.081665 BFGS: 172 16:10:38 -49.029132 0.079576 BFGS: 173 16:10:39 -49.029512 0.077527 BFGS: 174 16:10:39 -49.029885 0.075515 BFGS: 175 16:10:39 -49.030253 0.073540 BFGS: 176 16:10:39 -49.030614 0.071602 BFGS: 177 16:10:39 -49.030969 0.069699 BFGS: 178 16:10:39 -49.031318 0.067830 BFGS: 179 16:10:39 -49.031661 0.065995 BFGS: 180 16:10:39 -49.031998 0.064193 BFGS: 181 16:10:39 -49.032329 0.062424 BFGS: 182 16:10:39 -49.032655 0.060687 BFGS: 183 16:10:39 -49.032974 0.058982 BFGS: 184 16:10:39 -49.033288 0.057309 BFGS: 185 16:10:39 -49.033597 0.055666 BFGS: 186 16:10:39 -49.033899 0.054063 BFGS: 187 16:10:39 -49.034197 0.052782 BFGS: 188 16:10:40 -49.034486 0.052638 BFGS: 189 16:10:40 -49.034773 0.053650 BFGS: 190 16:10:40 -49.035080 0.054182 BFGS: 191 16:10:40 -49.035413 0.055074 BFGS: 192 16:10:40 -49.035780 0.055977 BFGS: 193 16:10:40 -49.036177 0.056877 BFGS: 194 16:10:40 -49.036593 0.057531 BFGS: 195 16:10:40 -49.037003 0.058141 BFGS: 196 16:10:40 -49.037393 0.056391 BFGS: 197 16:10:40 -49.037720 0.050248 BFGS: 198 16:10:40 -49.038037 0.032285 BFGS: 199 16:10:40 -49.038289 0.025977 BFGS: 200 16:10:40 -49.038590 0.030123 BFGS: 201 16:10:40 -49.038852 0.031478 BFGS: 202 16:10:40 -49.039085 0.030467 BFGS: 203 16:10:40 -49.039299 0.027972 BFGS: 204 16:10:41 -49.039498 0.024562 BFGS: 205 16:10:41 -49.039686 0.020725 BFGS: 206 16:10:41 -49.039862 0.016782 BFGS: 207 16:10:41 -49.040026 0.013486 BFGS: 208 16:10:41 -49.040180 0.011570 BFGS: 209 16:10:41 -49.040325 0.010058 BFGS: 210 16:10:41 -49.040463 0.009440 BFGS: 211 16:10:41 -49.040595 0.010742 BFGS: 212 16:10:41 -49.040722 0.013241 BFGS: 213 16:10:41 -49.040846 0.015974 BFGS: 214 16:10:41 -49.040968 0.018785 BFGS: 215 16:10:41 -49.041087 0.021533 BFGS: 216 16:10:41 -49.041204 0.024120 BFGS: 217 16:10:42 -49.041319 0.026949 BFGS: 218 16:10:42 -49.041432 0.029448 BFGS: 219 16:10:42 -49.041545 0.031563 BFGS: 220 16:10:42 -49.041656 0.033266 BFGS: 221 16:10:42 -49.041767 0.034548 BFGS: 222 16:10:42 -49.041877 0.035389 BFGS: 223 16:10:42 -49.041987 0.035772 BFGS: 224 16:10:42 -49.042097 0.035741 BFGS: 225 16:10:42 -49.042206 0.035329 BFGS: 226 16:10:42 -49.042313 0.034572 BFGS: 227 16:10:42 -49.042420 0.033495 BFGS: 228 16:10:42 -49.042524 0.032080 BFGS: 229 16:10:42 -49.042626 0.030358 BFGS: 230 16:10:42 -49.042725 0.028409 BFGS: 231 16:10:42 -49.042820 0.026204 BFGS: 232 16:10:42 -49.042909 0.023710 BFGS: 233 16:10:42 -49.042992 0.020992 BFGS: 234 16:10:42 -49.043066 0.018022 BFGS: 235 16:10:42 -49.043130 0.014959 BFGS: 236 16:10:42 -49.043183 0.011538 BFGS: 237 16:10:42 -49.043222 0.009144 BFGS: 238 16:10:42 -49.043251 0.002978 BFGS: 239 16:10:42 -49.043255 0.010636 BFGS: 240 16:10:42 -49.043263 0.003575 BFGS: 241 16:10:42 -49.043267 0.003410 BFGS: 242 16:10:42 -49.043271 0.003521 BFGS: 243 16:10:42 -49.043276 0.003099 BFGS: 244 16:10:42 -49.043283 0.002306 BFGS: 245 16:10:42 -49.043290 0.001621 BFGS: 246 16:10:42 -49.043296 0.007253 BFGS: 247 16:10:42 -49.043300 0.001954 BFGS: 248 16:10:43 -49.043303 0.002425 BFGS: 249 16:10:43 -49.043307 0.003461 BFGS: 250 16:10:43 -49.043309 0.004087 BFGS: 251 16:10:43 -49.043320 0.012745 BFGS: 252 16:10:43 -49.043334 0.006406 BFGS: 253 16:10:43 -49.043356 0.023654 BFGS: 254 16:10:43 -49.043415 0.001886 BFGS: 255 16:10:43 -49.043422 0.013875 BFGS: 256 16:10:43 -49.043431 0.004114 BFGS: 257 16:10:43 -49.043434 0.005145 BFGS: 258 16:10:43 -49.043443 0.010396 BFGS: 259 16:10:43 -49.043449 0.005750 BFGS: 260 16:10:43 -49.043453 0.002589 BFGS: 261 16:10:43 -49.043454 0.001495 BFGS: 262 16:10:43 -49.043454 0.001121 BFGS: 263 16:10:43 -49.043456 0.001331 BFGS: 264 16:10:43 -49.043461 0.002991 BFGS: 265 16:10:43 -49.043469 0.004142 BFGS: 266 16:10:44 -49.043477 0.004549 BFGS: 267 16:10:44 -49.043487 0.004592 BFGS: 268 16:10:44 -49.043497 0.005544 BFGS: 269 16:10:44 -49.043508 0.007023 BFGS: 270 16:10:44 -49.043520 0.008672 BFGS: 271 16:10:44 -49.043533 0.010343 BFGS: 272 16:10:44 -49.043548 0.011908 BFGS: 273 16:10:44 -49.043565 0.013277 BFGS: 274 16:10:44 -49.043583 0.014397 BFGS: 275 16:10:44 -49.043604 0.015242 BFGS: 276 16:10:44 -49.043626 0.015876 BFGS: 277 16:10:44 -49.043650 0.016289 BFGS: 278 16:10:44 -49.043676 0.016462 BFGS: 279 16:10:44 -49.043701 0.016464 BFGS: 280 16:10:44 -49.043731 0.014275 BFGS: 281 16:10:44 -49.043760 0.013125 BFGS: 282 16:10:44 -49.043788 0.012645 BFGS: 283 16:10:44 -49.043816 0.012290 BFGS: 284 16:10:44 -49.043845 0.010995 BFGS: 285 16:10:44 -49.043878 0.006190 BFGS: 286 16:10:45 -49.043905 0.002621 BFGS: 287 16:10:45 -49.043924 0.004086 BFGS: 288 16:10:45 -49.043939 0.005724 BFGS: 289 16:10:45 -49.043954 0.006983 BFGS: 290 16:10:45 -49.043968 0.007928 BFGS: 291 16:10:45 -49.043982 0.008626 BFGS: 292 16:10:45 -49.043996 0.009126 BFGS: 293 16:10:45 -49.044010 0.009460 BFGS: 294 16:10:45 -49.044024 0.009649 BFGS: 295 16:10:45 -49.044039 0.009706 BFGS: 296 16:10:45 -49.044053 0.009641 BFGS: 297 16:10:45 -49.044067 0.009468 BFGS: 298 16:10:45 -49.044082 0.009212 BFGS: 299 16:10:45 -49.044096 0.008908 BFGS: 300 16:10:45 -49.044110 0.008611 BFGS: 301 16:10:45 -49.044124 0.008385 BFGS: 302 16:10:45 -49.044138 0.008301 BFGS: 303 16:10:45 -49.044151 0.008635 BFGS: 304 16:10:46 -49.044164 0.009107 BFGS: 305 16:10:46 -49.044178 0.009542 BFGS: 306 16:10:46 -49.044191 0.010034 BFGS: 307 16:10:46 -49.044204 0.010865 BFGS: 308 16:10:46 -49.044217 0.011888 BFGS: 309 16:10:46 -49.044230 0.012935 BFGS: 310 16:10:46 -49.044244 0.014113 BFGS: 311 16:10:46 -49.044258 0.015379 BFGS: 312 16:10:46 -49.044271 0.016898 BFGS: 313 16:10:46 -49.044286 0.018302 BFGS: 314 16:10:46 -49.044300 0.019759 BFGS: 315 16:10:46 -49.044316 0.020881 BFGS: 316 16:10:46 -49.044330 0.022286 BFGS: 317 16:10:46 -49.044347 0.022555 BFGS: 318 16:10:46 -49.044361 0.023768 BFGS: 319 16:10:46 -49.044378 0.022999 BFGS: 320 16:10:46 -49.044392 0.022238 BFGS: 321 16:10:47 -49.044417 0.012685 BFGS: 322 16:10:47 -49.044433 0.009007 BFGS: 323 16:10:47 -49.044448 0.003303 BFGS: 324 16:10:47 -49.044456 0.004330 BFGS: 325 16:10:47 -49.044459 0.006594 BFGS: 326 16:10:47 -49.044465 0.009708 BFGS: 327 16:10:47 -49.044471 0.010072 BFGS: 328 16:10:47 -49.044477 0.008841 BFGS: 329 16:10:47 -49.044482 0.007341 BFGS: 330 16:10:47 -49.044487 0.005736 BFGS: 331 16:10:47 -49.044491 0.004452 BFGS: 332 16:10:47 -49.044496 0.003623 BFGS: 333 16:10:47 -49.044500 0.003081 BFGS: 334 16:10:47 -49.044505 0.002808 BFGS: 335 16:10:47 -49.044509 0.002766 BFGS: 336 16:10:47 -49.044514 0.002934 BFGS: 337 16:10:47 -49.044519 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0.001056 BFGS: 1051 16:11:15 -49.044825 0.001179 BFGS: 1052 16:11:15 -49.044825 0.001255 BFGS: 1053 16:11:15 -49.044826 0.000424 BFGS: 1054 16:11:15 -49.044826 0.000329 BFGS: 1055 16:11:15 -49.044826 0.000064 BFGS: 1056 16:11:15 -49.044826 0.000036 BFGS: 1057 16:11:15 -49.044826 0.000075 BFGS: 1058 16:11:15 -49.044826 0.000046 BFGS: 1059 16:11:15 -49.044826 0.000025 BFGS: 1060 16:11:15 -49.044826 0.000062 BFGS: 1061 16:11:15 -49.044826 0.000166 BFGS: 1062 16:11:15 -49.044826 0.000385 BFGS: 1063 16:11:15 -49.044826 0.000088 BFGS: 1064 16:11:15 -49.044826 0.000127 BFGS: 1065 16:11:15 -49.044826 0.000291 BFGS: 1066 16:11:15 -49.044826 0.000177 BFGS: 1067 16:11:15 -49.044826 0.000139 BFGS: 1068 16:11:15 -49.044826 0.000377 BFGS: 1069 16:11:15 -49.044826 0.000024 BFGS: 1070 16:11:15 -49.044826 0.000074 BFGS: 1071 16:11:15 -49.044826 0.000481 BFGS: 1072 16:11:15 -49.044826 0.000034 BFGS: 1073 16:11:15 -49.044826 0.000052 BFGS: 1074 16:11:15 -49.044826 0.000390 BFGS: 1075 16:11:15 -49.044826 0.000046 BFGS: 1076 16:11:15 -49.044826 0.000063 BFGS: 1077 16:11:15 -49.044826 0.000377 BFGS: 1078 16:11:15 -49.044826 0.000048 BFGS: 1079 16:11:15 -49.044826 0.000057 BFGS: 1080 16:11:15 -49.044826 0.000353 BFGS: 1081 16:11:15 -49.044826 0.000050 BFGS: 1082 16:11:15 -49.044826 0.000057 BFGS: 1083 16:11:15 -49.044826 0.000348 BFGS: 1084 16:11:15 -49.044826 0.000047 BFGS: 1085 16:11:15 -49.044826 0.000058 BFGS: 1086 16:11:15 -49.044826 0.000337 BFGS: 1087 16:11:15 -49.044826 0.000052 BFGS: 1088 16:11:15 -49.044826 0.000059 BFGS: 1089 16:11:15 -49.044826 0.000320 BFGS: 1090 16:11:15 -49.044826 0.000059 BFGS: 1091 16:11:16 -49.044826 0.000076 BFGS: 1092 16:11:16 -49.044826 0.000319 BFGS: 1093 16:11:16 -49.044826 0.000062 BFGS: 1094 16:11:16 -49.044826 0.000086 BFGS: 1095 16:11:16 -49.044826 0.000319 BFGS: 1096 16:11:16 -49.044826 0.000139 BFGS: 1097 16:11:16 -49.044826 0.000238 BFGS: 1098 16:11:16 -49.044826 0.000488 BFGS: 1099 16:11:16 -49.044826 0.000526 BFGS: 1100 16:11:16 -49.044826 0.000431 BFGS: 1101 16:11:16 -49.044826 0.000498 BFGS: 1102 16:11:16 -49.044826 0.000059 BFGS: 1103 16:11:16 -49.044826 0.000408 BFGS: 1104 16:11:16 -49.044826 0.000060 BFGS: 1105 16:11:16 -49.044826 0.000106 BFGS: 1106 16:11:16 -49.044826 0.000020 BFGS: 1107 16:11:16 -49.044826 0.000003 BFGS: 1108 16:11:16 -49.044826 0.000001 BFGS: 1109 16:11:16 -49.044826 0.000000 BFGS: 1110 16:11:16 -49.044826 0.000000 BFGS: 1111 16:11:16 -49.044826 0.000000 Minimization converged after 1111 steps. Maximum force component: 5.82086878697652e-10 eV/Angstrom Maximum stress component: 1.5682406727890884e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.8395576 0.09676162 0.87676316] [0.6604424 0.90323838 0.37676316] [0.1604424 0.59676162 0.62323684] [0.3395576 0.40323838 0.12323684] [0.1604424 0.90323838 0.12323684] [0.3395576 0.09676162 0.62323684] [0.8395576 0.40323838 0.37676316] [0.6604424 0.59676162 0.87676316] [0.74990743 0.09694623 0.87366327] [0.75009257 0.90305377 0.37366327] [0.25009257 0.59694623 0.62633673] [0.24990743 0.40305377 0.12633673] [0.25009257 0.90305377 0.12633673] [0.24990743 0.09694623 0.62633673] [0.74990743 0.40305377 0.37366327] [0.75009257 0.59694623 0.87366327] [0.70783822 0.1606402 0.92511613] [0.79216178 0.8393598 0.42511613] [0.29216178 0.6606402 0.57488387] [0.20783822 0.3393598 0.07488387] [0.29216178 0.8393598 0.07488387] [0.20783822 0.1606402 0.57488387] [0.70783822 0.3393598 0.42511613] [0.79216178 0.6606402 0.92511613]] cellpar = Cell([[14.881638784787514, -1.0409441513659438e-35, 0.0], [8.304837148314806e-36, 14.031917725339808, 0.0], [0.0, 0.0, 14.945589227798676]]) forces = [[ 4.98016614e-10 -1.97457724e-12 1.64015771e-11] [-4.98016614e-10 1.97457724e-12 1.64015771e-11] [-4.98016614e-10 -1.97457724e-12 -1.64015771e-11] [ 4.98016614e-10 1.97457724e-12 -1.64015771e-11] [-4.98016614e-10 1.97457724e-12 -1.64015771e-11] [ 4.98016614e-10 -1.97457724e-12 -1.64015771e-11] [ 4.98016614e-10 1.97457724e-12 1.64015771e-11] [-4.98016614e-10 -1.97457724e-12 1.64015771e-11] [-5.82086879e-10 1.24138676e-10 8.87648679e-11] [ 5.82086879e-10 -1.24138676e-10 8.87648679e-11] [ 5.82086879e-10 1.24138676e-10 -8.87648679e-11] [-5.82086879e-10 -1.24138676e-10 -8.87648679e-11] [ 5.82086879e-10 -1.24138676e-10 -8.87648679e-11] [-5.82086879e-10 1.24138676e-10 -8.87648679e-11] [-5.82086879e-10 -1.24138676e-10 8.87648679e-11] [ 5.82086879e-10 1.24138676e-10 8.87648679e-11] [ 8.40702646e-11 -1.22164098e-10 -1.05166445e-10] [-8.40702646e-11 1.22164098e-10 -1.05166445e-10] [-8.40702646e-11 -1.22164098e-10 1.05166445e-10] [ 8.40702646e-11 1.22164098e-10 1.05166445e-10] [-8.40702646e-11 1.22164098e-10 1.05166445e-10] [ 8.40702646e-11 -1.22164098e-10 1.05166445e-10] [ 8.40702646e-11 1.22164098e-10 -1.05166445e-10] [-8.40702646e-11 -1.22164098e-10 -1.05166445e-10]] stress = [-1.56824067e-12 2.79864445e-13 2.05356725e-13 0.00000000e+00 0.00000000e+00 -1.51109802e-32] energy per atom = -2.043534407846174 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0