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 09:46:03 -47.203229 2.784950 BFGS: 1 09:46:04 -48.166551 0.473771 BFGS: 2 09:46:04 -48.200616 0.162530 BFGS: 3 09:46:04 -48.207808 0.188065 BFGS: 4 09:46:05 -48.222297 0.225121 BFGS: 5 09:46:05 -48.277411 0.489202 BFGS: 6 09:46:05 -48.315144 0.775020 BFGS: 7 09:46:06 -48.344451 0.573039 BFGS: 8 09:46:06 -48.384724 0.436520 BFGS: 9 09:46:06 -48.453881 0.146072 BFGS: 10 09:46:07 -48.482454 0.209967 BFGS: 11 09:46:07 -48.484909 0.254880 BFGS: 12 09:46:07 -48.489665 0.305486 BFGS: 13 09:46:08 -48.500973 0.378697 BFGS: 14 09:46:08 -48.520139 0.440468 BFGS: 15 09:46:08 -48.542156 0.443939 BFGS: 16 09:46:08 -48.564777 0.429586 BFGS: 17 09:46:08 -48.586904 0.405497 BFGS: 18 09:46:09 -48.607316 0.374668 BFGS: 19 09:46:09 -48.625606 0.339550 BFGS: 20 09:46:09 -48.641700 0.303264 BFGS: 21 09:46:10 -48.655651 0.268070 BFGS: 22 09:46:10 -48.667677 0.235913 BFGS: 23 09:46:10 -48.678097 0.207835 BFGS: 24 09:46:10 -48.687272 0.184532 BFGS: 25 09:46:10 -48.695835 0.170679 BFGS: 26 09:46:10 -48.704558 0.177439 BFGS: 27 09:46:10 -48.715198 0.186414 BFGS: 28 09:46:11 -48.728048 0.193136 BFGS: 29 09:46:11 -48.741851 0.192957 BFGS: 30 09:46:11 -48.752940 0.155272 BFGS: 31 09:46:11 -48.760387 0.082862 BFGS: 32 09:46:12 -48.763031 0.071244 BFGS: 33 09:46:12 -48.766043 0.088685 BFGS: 34 09:46:12 -48.769123 0.113217 BFGS: 35 09:46:12 -48.771889 0.125700 BFGS: 36 09:46:13 -48.774414 0.124600 BFGS: 37 09:46:13 -48.777350 0.111760 BFGS: 38 09:46:13 -48.784963 0.111552 BFGS: 39 09:46:13 -48.802867 0.146298 BFGS: 40 09:46:13 -48.819966 0.112192 BFGS: 41 09:46:14 -48.821667 0.074848 BFGS: 42 09:46:14 -48.824724 0.079933 BFGS: 43 09:46:14 -48.827872 0.119251 BFGS: 44 09:46:14 -48.833071 0.177735 BFGS: 45 09:46:14 -48.841652 0.232762 BFGS: 46 09:46:15 -48.851178 0.257086 BFGS: 47 09:46:15 -48.861357 0.258410 BFGS: 48 09:46:15 -48.871558 0.243203 BFGS: 49 09:46:15 -48.881044 0.220086 BFGS: 50 09:46:15 -48.888321 0.193130 BFGS: 51 09:46:15 -48.891557 0.117302 BFGS: 52 09:46:16 -48.892408 0.080531 BFGS: 53 09:46:16 -48.893142 0.053073 BFGS: 54 09:46:16 -48.894748 0.068349 BFGS: 55 09:46:16 -48.896321 0.092527 BFGS: 56 09:46:16 -48.897926 0.106958 BFGS: 57 09:46:16 -48.899522 0.130299 BFGS: 58 09:46:16 -48.901540 0.146336 BFGS: 59 09:46:16 -48.904113 0.154690 BFGS: 60 09:46:16 -48.907128 0.151886 BFGS: 61 09:46:16 -48.910519 0.149308 BFGS: 62 09:46:16 -48.914494 0.150026 BFGS: 63 09:46:16 -48.918755 0.150311 BFGS: 64 09:46:16 -48.923117 0.149203 BFGS: 65 09:46:16 -48.927463 0.146968 BFGS: 66 09:46:16 -48.931718 0.144031 BFGS: 67 09:46:16 -48.935839 0.140746 BFGS: 68 09:46:16 -48.939801 0.137368 BFGS: 69 09:46:17 -48.943589 0.134065 BFGS: 70 09:46:17 -48.947199 0.130964 BFGS: 71 09:46:17 -48.950632 0.128161 BFGS: 72 09:46:17 -48.953894 0.125878 BFGS: 73 09:46:17 -48.956952 0.123701 BFGS: 74 09:46:17 -48.959844 0.120434 BFGS: 75 09:46:17 -48.962592 0.117516 BFGS: 76 09:46:17 -48.965113 0.113887 BFGS: 77 09:46:18 -48.967764 0.108530 BFGS: 78 09:46:18 -48.970428 0.101728 BFGS: 79 09:46:18 -48.973007 0.094143 BFGS: 80 09:46:18 -48.975443 0.086209 BFGS: 81 09:46:18 -48.977704 0.078344 BFGS: 82 09:46:18 -48.979784 0.070872 BFGS: 83 09:46:18 -48.981690 0.063931 BFGS: 84 09:46:18 -48.983430 0.057766 BFGS: 85 09:46:19 -48.985021 0.051999 BFGS: 86 09:46:19 -48.986479 0.046890 BFGS: 87 09:46:19 -48.987815 0.042254 BFGS: 88 09:46:19 -48.989043 0.038172 BFGS: 89 09:46:19 -48.990171 0.034535 BFGS: 90 09:46:19 -48.991209 0.031362 BFGS: 91 09:46:19 -48.992162 0.028546 BFGS: 92 09:46:19 -48.993035 0.026068 BFGS: 93 09:46:19 -48.993832 0.023802 BFGS: 94 09:46:19 -48.994555 0.022986 BFGS: 95 09:46:19 -48.995206 0.022629 BFGS: 96 09:46:20 -48.995788 0.022363 BFGS: 97 09:46:20 -48.996307 0.022153 BFGS: 98 09:46:20 -48.996784 0.021826 BFGS: 99 09:46:20 -48.997218 0.022106 BFGS: 100 09:46:20 -48.997622 0.023351 BFGS: 101 09:46:20 -48.997998 0.024487 BFGS: 102 09:46:20 -48.998354 0.026273 BFGS: 103 09:46:20 -48.998691 0.027583 BFGS: 104 09:46:20 -48.999012 0.029566 BFGS: 105 09:46:21 -48.999316 0.030861 BFGS: 106 09:46:21 -48.999622 0.032116 BFGS: 107 09:46:21 -48.999914 0.037960 BFGS: 108 09:46:22 -49.000261 0.034579 BFGS: 109 09:46:22 -49.000587 0.035159 BFGS: 110 09:46:22 -49.001006 0.029185 BFGS: 111 09:46:22 -49.001385 0.029476 BFGS: 112 09:46:22 -49.001764 0.031752 BFGS: 113 09:46:22 -49.002144 0.035507 BFGS: 114 09:46:22 -49.002526 0.040322 BFGS: 115 09:46:22 -49.002909 0.045831 BFGS: 116 09:46:22 -49.003291 0.051762 BFGS: 117 09:46:23 -49.003672 0.057920 BFGS: 118 09:46:23 -49.004052 0.064171 BFGS: 119 09:46:23 -49.004430 0.071492 BFGS: 120 09:46:23 -49.004808 0.078651 BFGS: 121 09:46:23 -49.005185 0.085595 BFGS: 122 09:46:23 -49.005562 0.092276 BFGS: 123 09:46:23 -49.005941 0.098658 BFGS: 124 09:46:23 -49.006324 0.104708 BFGS: 125 09:46:23 -49.006710 0.110406 BFGS: 126 09:46:24 -49.007103 0.115742 BFGS: 127 09:46:24 -49.007504 0.120706 BFGS: 128 09:46:24 -49.007913 0.125288 BFGS: 129 09:46:24 -49.008331 0.129481 BFGS: 130 09:46:24 -49.008759 0.133277 BFGS: 131 09:46:24 -49.009198 0.136674 BFGS: 132 09:46:24 -49.009648 0.139668 BFGS: 133 09:46:25 -49.010108 0.142259 BFGS: 134 09:46:25 -49.010580 0.144449 BFGS: 135 09:46:25 -49.011062 0.146241 BFGS: 136 09:46:25 -49.011555 0.147640 BFGS: 137 09:46:25 -49.012057 0.148653 BFGS: 138 09:46:25 -49.012569 0.149290 BFGS: 139 09:46:25 -49.013088 0.149561 BFGS: 140 09:46:25 -49.013615 0.149482 BFGS: 141 09:46:25 -49.014148 0.149067 BFGS: 142 09:46:25 -49.014686 0.148336 BFGS: 143 09:46:25 -49.015228 0.147308 BFGS: 144 09:46:25 -49.015772 0.146007 BFGS: 145 09:46:26 -49.016318 0.144456 BFGS: 146 09:46:26 -49.016865 0.142681 BFGS: 147 09:46:26 -49.017410 0.140708 BFGS: 148 09:46:26 -49.017953 0.138563 BFGS: 149 09:46:26 -49.018493 0.136272 BFGS: 150 09:46:26 -49.019030 0.133861 BFGS: 151 09:46:26 -49.019561 0.131353 BFGS: 152 09:46:26 -49.020087 0.128770 BFGS: 153 09:46:26 -49.020607 0.126135 BFGS: 154 09:46:26 -49.021121 0.123464 BFGS: 155 09:46:27 -49.021628 0.120775 BFGS: 156 09:46:27 -49.022127 0.118083 BFGS: 157 09:46:27 -49.022620 0.115399 BFGS: 158 09:46:27 -49.023104 0.112733 BFGS: 159 09:46:27 -49.023582 0.110094 BFGS: 160 09:46:27 -49.024052 0.107488 BFGS: 161 09:46:27 -49.024514 0.104920 BFGS: 162 09:46:28 -49.024969 0.102393 BFGS: 163 09:46:28 -49.025417 0.099910 BFGS: 164 09:46:28 -49.025857 0.097472 BFGS: 165 09:46:28 -49.026290 0.095080 BFGS: 166 09:46:28 -49.026716 0.092734 BFGS: 167 09:46:28 -49.027136 0.090433 BFGS: 168 09:46:28 -49.027548 0.088177 BFGS: 169 09:46:28 -49.027954 0.085964 BFGS: 170 09:46:28 -49.028353 0.083794 BFGS: 171 09:46:28 -49.028746 0.081665 BFGS: 172 09:46:29 -49.029132 0.079576 BFGS: 173 09:46:29 -49.029512 0.077527 BFGS: 174 09:46:29 -49.029885 0.075515 BFGS: 175 09:46:29 -49.030253 0.073540 BFGS: 176 09:46:29 -49.030614 0.071602 BFGS: 177 09:46:29 -49.030969 0.069699 BFGS: 178 09:46:29 -49.031318 0.067830 BFGS: 179 09:46:30 -49.031661 0.065995 BFGS: 180 09:46:30 -49.031998 0.064193 BFGS: 181 09:46:30 -49.032329 0.062424 BFGS: 182 09:46:30 -49.032655 0.060687 BFGS: 183 09:46:30 -49.032974 0.058982 BFGS: 184 09:46:30 -49.033288 0.057309 BFGS: 185 09:46:30 -49.033597 0.055666 BFGS: 186 09:46:30 -49.033899 0.054063 BFGS: 187 09:46:30 -49.034197 0.052782 BFGS: 188 09:46:30 -49.034486 0.052638 BFGS: 189 09:46:30 -49.034773 0.053650 BFGS: 190 09:46:30 -49.035080 0.054182 BFGS: 191 09:46:31 -49.035413 0.055074 BFGS: 192 09:46:31 -49.035780 0.055977 BFGS: 193 09:46:31 -49.036177 0.056877 BFGS: 194 09:46:31 -49.036593 0.057531 BFGS: 195 09:46:31 -49.037003 0.058141 BFGS: 196 09:46:31 -49.037393 0.056391 BFGS: 197 09:46:31 -49.037720 0.050248 BFGS: 198 09:46:31 -49.038037 0.032285 BFGS: 199 09:46:31 -49.038289 0.025977 BFGS: 200 09:46:31 -49.038590 0.030123 BFGS: 201 09:46:32 -49.038852 0.031478 BFGS: 202 09:46:32 -49.039085 0.030467 BFGS: 203 09:46:32 -49.039299 0.027972 BFGS: 204 09:46:32 -49.039498 0.024562 BFGS: 205 09:46:32 -49.039686 0.020725 BFGS: 206 09:46:32 -49.039862 0.016782 BFGS: 207 09:46:32 -49.040026 0.013486 BFGS: 208 09:46:32 -49.040180 0.011570 BFGS: 209 09:46:32 -49.040325 0.010058 BFGS: 210 09:46:32 -49.040463 0.009440 BFGS: 211 09:46:33 -49.040595 0.010742 BFGS: 212 09:46:33 -49.040722 0.013241 BFGS: 213 09:46:33 -49.040846 0.015974 BFGS: 214 09:46:33 -49.040968 0.018785 BFGS: 215 09:46:33 -49.041087 0.021533 BFGS: 216 09:46:34 -49.041204 0.024120 BFGS: 217 09:46:34 -49.041319 0.026949 BFGS: 218 09:46:34 -49.041432 0.029448 BFGS: 219 09:46:34 -49.041545 0.031563 BFGS: 220 09:46:34 -49.041656 0.033266 BFGS: 221 09:46:34 -49.041767 0.034548 BFGS: 222 09:46:34 -49.041877 0.035389 BFGS: 223 09:46:34 -49.041987 0.035772 BFGS: 224 09:46:34 -49.042097 0.035741 BFGS: 225 09:46:34 -49.042206 0.035329 BFGS: 226 09:46:35 -49.042313 0.034572 BFGS: 227 09:46:35 -49.042420 0.033495 BFGS: 228 09:46:35 -49.042524 0.032080 BFGS: 229 09:46:35 -49.042626 0.030358 BFGS: 230 09:46:35 -49.042725 0.028409 BFGS: 231 09:46:35 -49.042820 0.026204 BFGS: 232 09:46:35 -49.042909 0.023710 BFGS: 233 09:46:35 -49.042992 0.020992 BFGS: 234 09:46:36 -49.043066 0.018022 BFGS: 235 09:46:36 -49.043130 0.014959 BFGS: 236 09:46:36 -49.043183 0.011538 BFGS: 237 09:46:36 -49.043222 0.009144 BFGS: 238 09:46:36 -49.043251 0.002978 BFGS: 239 09:46:37 -49.043255 0.010636 BFGS: 240 09:46:37 -49.043263 0.003575 BFGS: 241 09:46:37 -49.043267 0.003410 BFGS: 242 09:46:37 -49.043271 0.003521 BFGS: 243 09:46:37 -49.043276 0.003099 BFGS: 244 09:46:37 -49.043283 0.002306 BFGS: 245 09:46:37 -49.043290 0.001621 BFGS: 246 09:46:37 -49.043296 0.007253 BFGS: 247 09:46:38 -49.043300 0.001954 BFGS: 248 09:46:38 -49.043303 0.002425 BFGS: 249 09:46:38 -49.043307 0.003461 BFGS: 250 09:46:38 -49.043309 0.004087 BFGS: 251 09:46:38 -49.043320 0.012745 BFGS: 252 09:46:38 -49.043334 0.006406 BFGS: 253 09:46:38 -49.043356 0.023654 BFGS: 254 09:46:38 -49.043415 0.001886 BFGS: 255 09:46:38 -49.043422 0.013875 BFGS: 256 09:46:38 -49.043431 0.004114 BFGS: 257 09:46:39 -49.043434 0.005145 BFGS: 258 09:46:39 -49.043443 0.010396 BFGS: 259 09:46:39 -49.043449 0.005750 BFGS: 260 09:46:39 -49.043453 0.002589 BFGS: 261 09:46:39 -49.043454 0.001495 BFGS: 262 09:46:39 -49.043454 0.001121 BFGS: 263 09:46:39 -49.043456 0.001331 BFGS: 264 09:46:39 -49.043461 0.002991 BFGS: 265 09:46:39 -49.043469 0.004142 BFGS: 266 09:46:39 -49.043477 0.004549 BFGS: 267 09:46:40 -49.043487 0.004592 BFGS: 268 09:46:40 -49.043497 0.005544 BFGS: 269 09:46:40 -49.043508 0.007023 BFGS: 270 09:46:40 -49.043520 0.008672 BFGS: 271 09:46:40 -49.043533 0.010343 BFGS: 272 09:46:40 -49.043548 0.011908 BFGS: 273 09:46:41 -49.043565 0.013277 BFGS: 274 09:46:41 -49.043583 0.014397 BFGS: 275 09:46:41 -49.043604 0.015242 BFGS: 276 09:46:41 -49.043626 0.015876 BFGS: 277 09:46:41 -49.043650 0.016289 BFGS: 278 09:46:42 -49.043676 0.016462 BFGS: 279 09:46:42 -49.043701 0.016464 BFGS: 280 09:46:42 -49.043731 0.014275 BFGS: 281 09:46:42 -49.043760 0.013125 BFGS: 282 09:46:42 -49.043788 0.012645 BFGS: 283 09:46:42 -49.043816 0.012290 BFGS: 284 09:46:42 -49.043845 0.010995 BFGS: 285 09:46:42 -49.043878 0.006190 BFGS: 286 09:46:42 -49.043905 0.002621 BFGS: 287 09:46:43 -49.043924 0.004086 BFGS: 288 09:46:43 -49.043939 0.005724 BFGS: 289 09:46:43 -49.043954 0.006983 BFGS: 290 09:46:43 -49.043968 0.007928 BFGS: 291 09:46:43 -49.043982 0.008626 BFGS: 292 09:46:43 -49.043996 0.009126 BFGS: 293 09:46:43 -49.044010 0.009460 BFGS: 294 09:46:43 -49.044024 0.009649 BFGS: 295 09:46:43 -49.044039 0.009706 BFGS: 296 09:46:43 -49.044053 0.009641 BFGS: 297 09:46:43 -49.044067 0.009468 BFGS: 298 09:46:44 -49.044082 0.009212 BFGS: 299 09:46:44 -49.044096 0.008908 BFGS: 300 09:46:44 -49.044110 0.008611 BFGS: 301 09:46:44 -49.044124 0.008385 BFGS: 302 09:46:44 -49.044138 0.008301 BFGS: 303 09:46:44 -49.044151 0.008635 BFGS: 304 09:46:44 -49.044164 0.009107 BFGS: 305 09:46:44 -49.044178 0.009542 BFGS: 306 09:46:44 -49.044191 0.010034 BFGS: 307 09:46:44 -49.044204 0.010865 BFGS: 308 09:46:44 -49.044217 0.011888 BFGS: 309 09:46:44 -49.044230 0.012935 BFGS: 310 09:46:45 -49.044244 0.014113 BFGS: 311 09:46:45 -49.044258 0.015379 BFGS: 312 09:46:45 -49.044271 0.016898 BFGS: 313 09:46:45 -49.044286 0.018302 BFGS: 314 09:46:45 -49.044300 0.019759 BFGS: 315 09:46:45 -49.044316 0.020881 BFGS: 316 09:46:45 -49.044330 0.022286 BFGS: 317 09:46:45 -49.044347 0.022555 BFGS: 318 09:46:45 -49.044361 0.023768 BFGS: 319 09:46:46 -49.044378 0.022999 BFGS: 320 09:46:46 -49.044392 0.022238 BFGS: 321 09:46:46 -49.044417 0.012685 BFGS: 322 09:46:46 -49.044433 0.009006 BFGS: 323 09:46:46 -49.044448 0.003303 BFGS: 324 09:46:46 -49.044456 0.004330 BFGS: 325 09:46:46 -49.044459 0.006594 BFGS: 326 09:46:46 -49.044465 0.009708 BFGS: 327 09:46:47 -49.044471 0.010072 BFGS: 328 09:46:47 -49.044477 0.008841 BFGS: 329 09:46:47 -49.044482 0.007341 BFGS: 330 09:46:47 -49.044487 0.005736 BFGS: 331 09:46:47 -49.044491 0.004452 BFGS: 332 09:46:47 -49.044496 0.003623 BFGS: 333 09:46:47 -49.044500 0.003081 BFGS: 334 09:46:47 -49.044505 0.002808 BFGS: 335 09:46:48 -49.044509 0.002766 BFGS: 336 09:46:48 -49.044514 0.002934 BFGS: 337 09:46:48 -49.044519 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0.000039 BFGS: 2501 09:49:52 -49.044826 0.000041 BFGS: 2502 09:49:52 -49.044826 0.001610 BFGS: 2503 09:49:52 -49.044826 0.000039 BFGS: 2504 09:49:52 -49.044826 0.000040 BFGS: 2505 09:49:52 -49.044826 0.001613 BFGS: 2506 09:49:52 -49.044826 0.000039 BFGS: 2507 09:49:52 -49.044826 0.000040 BFGS: 2508 09:49:52 -49.044826 0.001608 BFGS: 2509 09:49:52 -49.044826 0.000039 BFGS: 2510 09:49:52 -49.044826 0.000040 BFGS: 2511 09:49:52 -49.044826 0.001611 BFGS: 2512 09:49:52 -49.044826 0.000039 BFGS: 2513 09:49:52 -49.044826 0.000040 BFGS: 2514 09:49:52 -49.044826 0.001605 BFGS: 2515 09:49:52 -49.044826 0.000039 BFGS: 2516 09:49:52 -49.044826 0.000040 BFGS: 2517 09:49:52 -49.044826 0.001609 BFGS: 2518 09:49:52 -49.044826 0.000039 BFGS: 2519 09:49:52 -49.044826 0.000040 BFGS: 2520 09:49:52 -49.044826 0.001604 BFGS: 2521 09:49:52 -49.044826 0.000039 BFGS: 2522 09:49:53 -49.044826 0.000040 BFGS: 2523 09:49:53 -49.044826 0.001607 BFGS: 2524 09:49:53 -49.044826 0.000039 BFGS: 2525 09:49:53 -49.044826 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0.001621 BFGS: 2551 09:49:53 -49.044826 0.000044 BFGS: 2552 09:49:54 -49.044826 0.000046 BFGS: 2553 09:49:54 -49.044826 0.001630 BFGS: 2554 09:49:54 -49.044826 0.000046 BFGS: 2555 09:49:54 -49.044826 0.000048 BFGS: 2556 09:49:54 -49.044826 0.001631 BFGS: 2557 09:49:54 -49.044826 0.000048 BFGS: 2558 09:49:54 -49.044826 0.000050 BFGS: 2559 09:49:54 -49.044826 0.001643 BFGS: 2560 09:49:54 -49.044826 0.000050 BFGS: 2561 09:49:54 -49.044826 0.000052 BFGS: 2562 09:49:54 -49.044826 0.001644 BFGS: 2563 09:49:54 -49.044826 0.000053 BFGS: 2564 09:49:54 -49.044826 0.000055 BFGS: 2565 09:49:54 -49.044826 0.001659 BFGS: 2566 09:49:54 -49.044826 0.000055 BFGS: 2567 09:49:54 -49.044826 0.000058 BFGS: 2568 09:49:54 -49.044826 0.001659 BFGS: 2569 09:49:54 -49.044826 0.000059 BFGS: 2570 09:49:54 -49.044826 0.000062 BFGS: 2571 09:49:54 -49.044826 0.001679 BFGS: 2572 09:49:54 -49.044826 0.000062 BFGS: 2573 09:49:54 -49.044826 0.000066 BFGS: 2574 09:49:54 -49.044826 0.001679 BFGS: 2575 09:49:54 -49.044826 0.000067 BFGS: 2576 09:49:54 -49.044826 0.000071 BFGS: 2577 09:49:55 -49.044826 0.001703 BFGS: 2578 09:49:55 -49.044826 0.000072 BFGS: 2579 09:49:55 -49.044826 0.000077 BFGS: 2580 09:49:55 -49.044826 0.001702 BFGS: 2581 09:49:55 -49.044826 0.000078 BFGS: 2582 09:49:55 -49.044826 0.000083 BFGS: 2583 09:49:55 -49.044826 0.001731 BFGS: 2584 09:49:55 -49.044826 0.000084 BFGS: 2585 09:49:55 -49.044826 0.000090 BFGS: 2586 09:49:55 -49.044826 0.001731 BFGS: 2587 09:49:55 -49.044826 0.000092 BFGS: 2588 09:49:55 -49.044826 0.000098 BFGS: 2589 09:49:55 -49.044826 0.001762 BFGS: 2590 09:49:55 -49.044826 0.000099 BFGS: 2591 09:49:55 -49.044826 0.000106 BFGS: 2592 09:49:55 -49.044826 0.001765 BFGS: 2593 09:49:55 -49.044826 0.000109 BFGS: 2594 09:49:55 -49.044826 0.000116 BFGS: 2595 09:49:55 -49.044826 0.001796 BFGS: 2596 09:49:55 -49.044826 0.000118 BFGS: 2597 09:49:55 -49.044826 0.000127 BFGS: 2598 09:49:55 -49.044826 0.001802 BFGS: 2599 09:49:55 -49.044826 0.000130 BFGS: 2600 09:49:55 -49.044826 0.000139 BFGS: 2601 09:49:55 -49.044826 0.001832 BFGS: 2602 09:49:55 -49.044826 0.000141 BFGS: 2603 09:49:55 -49.044826 0.000151 BFGS: 2604 09:49:55 -49.044826 0.001840 BFGS: 2605 09:49:55 -49.044826 0.000155 BFGS: 2606 09:49:56 -49.044826 0.000165 BFGS: 2607 09:49:56 -49.044826 0.001869 BFGS: 2608 09:49:56 -49.044826 0.000167 BFGS: 2609 09:49:56 -49.044826 0.000180 BFGS: 2610 09:49:56 -49.044826 0.001876 BFGS: 2611 09:49:56 -49.044826 0.000183 BFGS: 2612 09:49:56 -49.044826 0.000195 BFGS: 2613 09:49:56 -49.044826 0.001900 BFGS: 2614 09:49:56 -49.044826 0.000196 BFGS: 2615 09:49:56 -49.044826 0.000210 BFGS: 2616 09:49:56 -49.044826 0.001902 BFGS: 2617 09:49:56 -49.044826 0.000211 BFGS: 2618 09:49:56 -49.044826 0.000224 BFGS: 2619 09:49:56 -49.044826 0.001915 BFGS: 2620 09:49:56 -49.044826 0.000221 BFGS: 2621 09:49:56 -49.044826 0.000235 BFGS: 2622 09:49:56 -49.044826 0.001899 BFGS: 2623 09:49:56 -49.044826 0.000230 BFGS: 2624 09:49:56 -49.044826 0.000242 BFGS: 2625 09:49:56 -49.044826 0.001885 BFGS: 2626 09:49:56 -49.044826 0.000229 BFGS: 2627 09:49:56 -49.044826 0.000240 BFGS: 2628 09:49:56 -49.044826 0.001688 BFGS: 2629 09:49:56 -49.044826 0.000224 BFGS: 2630 09:49:57 -49.044826 0.000233 BFGS: 2631 09:49:57 -49.044826 0.001174 BFGS: 2632 09:49:57 -49.044826 0.000225 BFGS: 2633 09:49:57 -49.044826 0.000246 BFGS: 2634 09:49:57 -49.044826 0.000579 BFGS: 2635 09:49:57 -49.044826 0.000267 BFGS: 2636 09:49:57 -49.044826 0.000237 BFGS: 2637 09:49:57 -49.044826 0.000129 BFGS: 2638 09:49:57 -49.044826 0.000026 BFGS: 2639 09:49:57 -49.044826 0.000017 BFGS: 2640 09:49:57 -49.044826 0.000001 BFGS: 2641 09:49:57 -49.044826 0.000001 BFGS: 2642 09:49:57 -49.044826 0.000002 BFGS: 2643 09:49:57 -49.044826 0.000000 BFGS: 2644 09:49:57 -49.044826 0.000000 Minimization converged after 2644 steps. Maximum force component: 3.344100468760658e-09 eV/Angstrom Maximum stress component: 9.869791380137417e-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 = [[0.76731645 0.13100377 0.7820933 ] [0.73268355 0.86899623 0.2820933 ] [0.23268355 0.63100377 0.7179067 ] [0.26731645 0.36899623 0.2179067 ] [0.23268355 0.86899623 0.2179067 ] [0.26731645 0.13100377 0.7179067 ] [0.76731645 0.36899623 0.2820933 ] [0.73268355 0.63100377 0.7820933 ] [0.69721409 0.11261141 0.83197855] [0.80278591 0.88738859 0.33197855] [0.30278591 0.61261141 0.66802145] [0.19721409 0.38738859 0.16802145] [0.30278591 0.88738859 0.16802145] [0.19721409 0.11261141 0.66802145] [0.69721409 0.38738859 0.33197855] [0.80278591 0.61261141 0.83197855] [0.64684839 0.18987776 0.85265722] [0.85315161 0.81012224 0.35265722] [0.35315161 0.68987776 0.64734278] [0.14684839 0.31012224 0.14734278] [0.35315161 0.81012224 0.14734278] [0.14684839 0.18987776 0.64734278] [0.64684839 0.31012224 0.35265722] [0.85315161 0.68987776 0.85265722]] cellpar = Cell([[15.278554132152395, -6.326162909987537e-36, 0.0], [2.480068370558371e-35, 13.521164560397976, 0.0], [0.0, 0.0, 15.175058188877388]]) forces = [[-3.34410047e-09 -1.07135549e-09 2.41902302e-09] [ 3.34410047e-09 1.07135549e-09 2.41902302e-09] [ 3.34410047e-09 -1.07135549e-09 -2.41902302e-09] [-3.34410047e-09 1.07135549e-09 -2.41902302e-09] [ 3.34410047e-09 1.07135549e-09 -2.41902302e-09] [-3.34410047e-09 -1.07135549e-09 -2.41902302e-09] [-3.34410047e-09 1.07135549e-09 2.41902302e-09] [ 3.34410047e-09 -1.07135549e-09 2.41902302e-09] [ 2.97258455e-09 1.98620653e-09 -2.34471746e-09] [-2.97258455e-09 -1.98620653e-09 -2.34471746e-09] [-2.97258455e-09 1.98620653e-09 2.34471746e-09] [ 2.97258455e-09 -1.98620653e-09 2.34471746e-09] [-2.97258455e-09 -1.98620653e-09 2.34471746e-09] [ 2.97258455e-09 1.98620653e-09 2.34471746e-09] [ 2.97258455e-09 -1.98620653e-09 -2.34471746e-09] [-2.97258455e-09 1.98620653e-09 -2.34471746e-09] [ 3.71515922e-10 -9.14851042e-10 -7.43055548e-11] [-3.71515922e-10 9.14851042e-10 -7.43055548e-11] [-3.71515922e-10 -9.14851042e-10 7.43055548e-11] [ 3.71515922e-10 9.14851042e-10 7.43055548e-11] [-3.71515922e-10 9.14851042e-10 7.43055548e-11] [ 3.71515922e-10 -9.14851042e-10 7.43055548e-11] [ 3.71515922e-10 9.14851042e-10 -7.43055548e-11] [-3.71515922e-10 -9.14851042e-10 -7.43055548e-11]] stress = [9.86979138e-12 3.11894068e-12 4.73261032e-12 0.00000000e+00 0.00000000e+00 3.05487936e-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