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: MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_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 18:24:11 -47.203229 2.784950 BFGS: 1 18:24:12 -48.166551 0.473771 BFGS: 2 18:24:12 -48.200616 0.162530 BFGS: 3 18:24:12 -48.207808 0.188065 BFGS: 4 18:24:12 -48.222297 0.225121 BFGS: 5 18:24:12 -48.277411 0.489202 BFGS: 6 18:24:12 -48.315144 0.775020 BFGS: 7 18:24:12 -48.344451 0.573039 BFGS: 8 18:24:13 -48.384724 0.436520 BFGS: 9 18:24:13 -48.453881 0.146072 BFGS: 10 18:24:13 -48.482454 0.209967 BFGS: 11 18:24:13 -48.484909 0.254880 BFGS: 12 18:24:13 -48.489665 0.305486 BFGS: 13 18:24:13 -48.500973 0.378697 BFGS: 14 18:24:13 -48.520139 0.440468 BFGS: 15 18:24:13 -48.542156 0.443939 BFGS: 16 18:24:13 -48.564777 0.429586 BFGS: 17 18:24:14 -48.586904 0.405497 BFGS: 18 18:24:14 -48.607316 0.374669 BFGS: 19 18:24:14 -48.625606 0.339550 BFGS: 20 18:24:14 -48.641700 0.303265 BFGS: 21 18:24:14 -48.655651 0.268070 BFGS: 22 18:24:14 -48.667677 0.235913 BFGS: 23 18:24:14 -48.678097 0.207835 BFGS: 24 18:24:14 -48.687272 0.184532 BFGS: 25 18:24:15 -48.695835 0.170679 BFGS: 26 18:24:15 -48.704558 0.177439 BFGS: 27 18:24:15 -48.715198 0.186414 BFGS: 28 18:24:15 -48.728048 0.193137 BFGS: 29 18:24:15 -48.741851 0.192957 BFGS: 30 18:24:15 -48.752940 0.155272 BFGS: 31 18:24:15 -48.760387 0.082863 BFGS: 32 18:24:15 -48.763031 0.071243 BFGS: 33 18:24:16 -48.766043 0.088684 BFGS: 34 18:24:16 -48.769123 0.113217 BFGS: 35 18:24:16 -48.771889 0.125700 BFGS: 36 18:24:16 -48.774414 0.124600 BFGS: 37 18:24:16 -48.777350 0.111760 BFGS: 38 18:24:16 -48.784963 0.111552 BFGS: 39 18:24:16 -48.802867 0.146298 BFGS: 40 18:24:16 -48.819966 0.112191 BFGS: 41 18:24:17 -48.821667 0.074848 BFGS: 42 18:24:17 -48.824724 0.079933 BFGS: 43 18:24:17 -48.827872 0.119251 BFGS: 44 18:24:17 -48.833071 0.177736 BFGS: 45 18:24:17 -48.841652 0.232763 BFGS: 46 18:24:17 -48.851178 0.257088 BFGS: 47 18:24:17 -48.861357 0.258412 BFGS: 48 18:24:17 -48.871558 0.243204 BFGS: 49 18:24:18 -48.881044 0.220087 BFGS: 50 18:24:18 -48.888321 0.193129 BFGS: 51 18:24:18 -48.891557 0.117301 BFGS: 52 18:24:18 -48.892408 0.080530 BFGS: 53 18:24:18 -48.893142 0.053072 BFGS: 54 18:24:18 -48.894748 0.068349 BFGS: 55 18:24:18 -48.896321 0.092527 BFGS: 56 18:24:18 -48.897926 0.106958 BFGS: 57 18:24:19 -48.899522 0.130299 BFGS: 58 18:24:19 -48.901540 0.146336 BFGS: 59 18:24:19 -48.904114 0.154691 BFGS: 60 18:24:19 -48.907128 0.151887 BFGS: 61 18:24:19 -48.910519 0.149309 BFGS: 62 18:24:19 -48.914494 0.150027 BFGS: 63 18:24:19 -48.918755 0.150312 BFGS: 64 18:24:20 -48.923117 0.149204 BFGS: 65 18:24:20 -48.927463 0.146970 BFGS: 66 18:24:20 -48.931718 0.144033 BFGS: 67 18:24:20 -48.935839 0.140748 BFGS: 68 18:24:20 -48.939800 0.137370 BFGS: 69 18:24:20 -48.943589 0.134066 BFGS: 70 18:24:20 -48.947199 0.130965 BFGS: 71 18:24:20 -48.950632 0.128163 BFGS: 72 18:24:21 -48.953894 0.125879 BFGS: 73 18:24:21 -48.956952 0.123702 BFGS: 74 18:24:21 -48.959844 0.120435 BFGS: 75 18:24:21 -48.962591 0.117518 BFGS: 76 18:24:21 -48.965112 0.113889 BFGS: 77 18:24:21 -48.967764 0.108531 BFGS: 78 18:24:21 -48.970428 0.101729 BFGS: 79 18:24:22 -48.973007 0.094143 BFGS: 80 18:24:22 -48.975443 0.086210 BFGS: 81 18:24:22 -48.977704 0.078345 BFGS: 82 18:24:22 -48.979784 0.070872 BFGS: 83 18:24:22 -48.981690 0.063932 BFGS: 84 18:24:22 -48.983430 0.057767 BFGS: 85 18:24:22 -48.985021 0.051999 BFGS: 86 18:24:22 -48.986479 0.046890 BFGS: 87 18:24:23 -48.987815 0.042254 BFGS: 88 18:24:23 -48.989043 0.038172 BFGS: 89 18:24:23 -48.990171 0.034535 BFGS: 90 18:24:23 -48.991209 0.031362 BFGS: 91 18:24:23 -48.992162 0.028546 BFGS: 92 18:24:23 -48.993035 0.026068 BFGS: 93 18:24:23 -48.993832 0.023802 BFGS: 94 18:24:23 -48.994555 0.022986 BFGS: 95 18:24:24 -48.995206 0.022629 BFGS: 96 18:24:24 -48.995788 0.022364 BFGS: 97 18:24:24 -48.996307 0.022153 BFGS: 98 18:24:24 -48.996784 0.021826 BFGS: 99 18:24:24 -48.997218 0.022106 BFGS: 100 18:24:24 -48.997622 0.023351 BFGS: 101 18:24:24 -48.997998 0.024487 BFGS: 102 18:24:24 -48.998354 0.026274 BFGS: 103 18:24:24 -48.998691 0.027584 BFGS: 104 18:24:24 -48.999012 0.029566 BFGS: 105 18:24:24 -48.999316 0.030862 BFGS: 106 18:24:24 -48.999622 0.032116 BFGS: 107 18:24:25 -48.999914 0.037976 BFGS: 108 18:24:25 -49.000261 0.034583 BFGS: 109 18:24:25 -49.000589 0.034877 BFGS: 110 18:24:25 -49.001005 0.029321 BFGS: 111 18:24:25 -49.001384 0.029707 BFGS: 112 18:24:25 -49.001763 0.032053 BFGS: 113 18:24:25 -49.002143 0.035887 BFGS: 114 18:24:25 -49.002525 0.040787 BFGS: 115 18:24:25 -49.002907 0.046383 BFGS: 116 18:24:26 -49.003288 0.052403 BFGS: 117 18:24:26 -49.003668 0.058652 BFGS: 118 18:24:26 -49.004046 0.064986 BFGS: 119 18:24:26 -49.004423 0.072272 BFGS: 120 18:24:26 -49.004798 0.079527 BFGS: 121 18:24:26 -49.005172 0.086564 BFGS: 122 18:24:26 -49.005547 0.093335 BFGS: 123 18:24:26 -49.005923 0.099800 BFGS: 124 18:24:27 -49.006303 0.105926 BFGS: 125 18:24:27 -49.006687 0.111694 BFGS: 126 18:24:27 -49.007078 0.117090 BFGS: 127 18:24:27 -49.007476 0.122106 BFGS: 128 18:24:27 -49.007883 0.126730 BFGS: 129 18:24:27 -49.008300 0.130955 BFGS: 130 18:24:27 -49.008727 0.134775 BFGS: 131 18:24:27 -49.009165 0.138185 BFGS: 132 18:24:28 -49.009614 0.141184 BFGS: 133 18:24:28 -49.010075 0.143771 BFGS: 134 18:24:28 -49.010547 0.145949 BFGS: 135 18:24:28 -49.011029 0.147721 BFGS: 136 18:24:28 -49.011523 0.149093 BFGS: 137 18:24:28 -49.012027 0.150073 BFGS: 138 18:24:28 -49.012539 0.150670 BFGS: 139 18:24:28 -49.013061 0.150896 BFGS: 140 18:24:29 -49.013589 0.150767 BFGS: 141 18:24:29 -49.014124 0.150298 BFGS: 142 18:24:29 -49.014665 0.149509 BFGS: 143 18:24:29 -49.015209 0.148421 BFGS: 144 18:24:29 -49.015756 0.147058 BFGS: 145 18:24:29 -49.016304 0.145443 BFGS: 146 18:24:29 -49.016852 0.143604 BFGS: 147 18:24:29 -49.017400 0.141567 BFGS: 148 18:24:30 -49.017945 0.139359 BFGS: 149 18:24:30 -49.018488 0.137007 BFGS: 150 18:24:30 -49.019026 0.134536 BFGS: 151 18:24:30 -49.019559 0.131970 BFGS: 152 18:24:30 -49.020087 0.129333 BFGS: 153 18:24:30 -49.020609 0.126645 BFGS: 154 18:24:30 -49.021124 0.123925 BFGS: 155 18:24:30 -49.021632 0.121190 BFGS: 156 18:24:30 -49.022133 0.118455 BFGS: 157 18:24:31 -49.022627 0.115730 BFGS: 158 18:24:31 -49.023112 0.113026 BFGS: 159 18:24:31 -49.023591 0.110352 BFGS: 160 18:24:31 -49.024062 0.107714 BFGS: 161 18:24:31 -49.024525 0.105115 BFGS: 162 18:24:31 -49.024980 0.102560 BFGS: 163 18:24:31 -49.025429 0.100051 BFGS: 164 18:24:31 -49.025870 0.097589 BFGS: 165 18:24:31 -49.026304 0.095174 BFGS: 166 18:24:32 -49.026730 0.092806 BFGS: 167 18:24:32 -49.027150 0.090485 BFGS: 168 18:24:32 -49.027563 0.088210 BFGS: 169 18:24:32 -49.027969 0.085980 BFGS: 170 18:24:32 -49.028369 0.083793 BFGS: 171 18:24:32 -49.028762 0.081648 BFGS: 172 18:24:32 -49.029148 0.079544 BFGS: 173 18:24:32 -49.029528 0.077480 BFGS: 174 18:24:32 -49.029902 0.075455 BFGS: 175 18:24:33 -49.030270 0.073468 BFGS: 176 18:24:33 -49.030631 0.071518 BFGS: 177 18:24:33 -49.030986 0.069603 BFGS: 178 18:24:33 -49.031336 0.067723 BFGS: 179 18:24:33 -49.031679 0.065878 BFGS: 180 18:24:33 -49.032016 0.064067 BFGS: 181 18:24:33 -49.032347 0.062289 BFGS: 182 18:24:33 -49.032673 0.060543 BFGS: 183 18:24:33 -49.032993 0.058830 BFGS: 184 18:24:34 -49.033307 0.057149 BFGS: 185 18:24:34 -49.033615 0.055499 BFGS: 186 18:24:34 -49.033917 0.053883 BFGS: 187 18:24:34 -49.034215 0.052386 BFGS: 188 18:24:34 -49.034505 0.051736 BFGS: 189 18:24:34 -49.034789 0.052322 BFGS: 190 18:24:34 -49.035080 0.053416 BFGS: 191 18:24:34 -49.035395 0.054249 BFGS: 192 18:24:34 -49.035739 0.055437 BFGS: 193 18:24:35 -49.036115 0.056497 BFGS: 194 18:24:35 -49.036515 0.057569 BFGS: 195 18:24:35 -49.036920 0.058532 BFGS: 196 18:24:35 -49.037308 0.058316 BFGS: 197 18:24:35 -49.037667 0.052820 BFGS: 198 18:24:35 -49.038004 0.036540 BFGS: 199 18:24:35 -49.038308 0.025592 BFGS: 200 18:24:35 -49.038608 0.027988 BFGS: 201 18:24:35 -49.038886 0.031940 BFGS: 202 18:24:36 -49.039129 0.031774 BFGS: 203 18:24:36 -49.039347 0.029646 BFGS: 204 18:24:36 -49.039551 0.026532 BFGS: 205 18:24:36 -49.039745 0.022811 BFGS: 206 18:24:36 -49.039931 0.018916 BFGS: 207 18:24:36 -49.040109 0.015026 BFGS: 208 18:24:36 -49.040279 0.011499 BFGS: 209 18:24:36 -49.040440 0.009523 BFGS: 210 18:24:36 -49.040593 0.007996 BFGS: 211 18:24:36 -49.040738 0.007418 BFGS: 212 18:24:37 -49.040876 0.008682 BFGS: 213 18:24:37 -49.041008 0.010573 BFGS: 214 18:24:37 -49.041135 0.012588 BFGS: 215 18:24:37 -49.041259 0.014614 BFGS: 216 18:24:37 -49.041379 0.016919 BFGS: 217 18:24:37 -49.041498 0.019213 BFGS: 218 18:24:37 -49.041614 0.021273 BFGS: 219 18:24:37 -49.041729 0.023031 BFGS: 220 18:24:37 -49.041843 0.024438 BFGS: 221 18:24:38 -49.041957 0.025460 BFGS: 222 18:24:38 -49.042071 0.026062 BFGS: 223 18:24:38 -49.042185 0.026158 BFGS: 224 18:24:38 -49.042298 0.025823 BFGS: 225 18:24:38 -49.042412 0.024998 BFGS: 226 18:24:38 -49.042526 0.023709 BFGS: 227 18:24:38 -49.042640 0.022052 BFGS: 228 18:24:38 -49.042754 0.019960 BFGS: 229 18:24:38 -49.042870 0.017456 BFGS: 230 18:24:38 -49.042987 0.014617 BFGS: 231 18:24:38 -49.043108 0.012452 BFGS: 232 18:24:39 -49.043230 0.010395 BFGS: 233 18:24:39 -49.043320 0.006522 BFGS: 234 18:24:39 -49.043326 0.004047 BFGS: 235 18:24:39 -49.043334 0.013570 BFGS: 236 18:24:39 -49.043342 0.006575 BFGS: 237 18:24:39 -49.043346 0.003553 BFGS: 238 18:24:39 -49.043349 0.002050 BFGS: 239 18:24:39 -49.043351 0.002048 BFGS: 240 18:24:39 -49.043352 0.002168 BFGS: 241 18:24:39 -49.043354 0.002098 BFGS: 242 18:24:40 -49.043355 0.002432 BFGS: 243 18:24:40 -49.043356 0.002965 BFGS: 244 18:24:40 -49.043360 0.003732 BFGS: 245 18:24:40 -49.043366 0.004233 BFGS: 246 18:24:40 -49.043375 0.003188 BFGS: 247 18:24:40 -49.043383 0.002039 BFGS: 248 18:24:40 -49.043387 0.002806 BFGS: 249 18:24:40 -49.043389 0.003795 BFGS: 250 18:24:40 -49.043393 0.004084 BFGS: 251 18:24:40 -49.043399 0.005774 BFGS: 252 18:24:40 -49.043407 0.006396 BFGS: 253 18:24:41 -49.043416 0.007850 BFGS: 254 18:24:41 -49.043425 0.007618 BFGS: 255 18:24:41 -49.043435 0.008249 BFGS: 256 18:24:41 -49.043446 0.007194 BFGS: 257 18:24:41 -49.043455 0.008628 BFGS: 258 18:24:41 -49.043467 0.007965 BFGS: 259 18:24:41 -49.043477 0.008540 BFGS: 260 18:24:41 -49.043489 0.008410 BFGS: 261 18:24:41 -49.043501 0.009097 BFGS: 262 18:24:41 -49.043513 0.009141 BFGS: 263 18:24:42 -49.043526 0.009773 BFGS: 264 18:24:42 -49.043540 0.010184 BFGS: 265 18:24:42 -49.043554 0.010863 BFGS: 266 18:24:42 -49.043569 0.011648 BFGS: 267 18:24:42 -49.043585 0.012535 BFGS: 268 18:24:42 -49.043602 0.013443 BFGS: 269 18:24:42 -49.043619 0.014304 BFGS: 270 18:24:42 -49.043637 0.015054 BFGS: 271 18:24:42 -49.043655 0.015638 BFGS: 272 18:24:42 -49.043675 0.016020 BFGS: 273 18:24:43 -49.043695 0.016183 BFGS: 274 18:24:43 -49.043715 0.016129 BFGS: 275 18:24:43 -49.043737 0.015877 BFGS: 276 18:24:43 -49.043758 0.015462 BFGS: 277 18:24:43 -49.043780 0.014923 BFGS: 278 18:24:43 -49.043802 0.014306 BFGS: 279 18:24:43 -49.043824 0.013667 BFGS: 280 18:24:43 -49.043846 0.013162 BFGS: 281 18:24:43 -49.043867 0.012720 BFGS: 282 18:24:43 -49.043889 0.012042 BFGS: 283 18:24:44 -49.043908 0.012001 BFGS: 284 18:24:44 -49.043931 0.010448 BFGS: 285 18:24:44 -49.043949 0.011189 BFGS: 286 18:24:44 -49.043969 0.010811 BFGS: 287 18:24:44 -49.043989 0.010777 BFGS: 288 18:24:44 -49.044009 0.010856 BFGS: 289 18:24:44 -49.044030 0.011118 BFGS: 290 18:24:44 -49.044052 0.011663 BFGS: 291 18:24:44 -49.044074 0.012219 BFGS: 292 18:24:44 -49.044097 0.012490 BFGS: 293 18:24:45 -49.044120 0.012252 BFGS: 294 18:24:45 -49.044142 0.011426 BFGS: 295 18:24:45 -49.044163 0.010074 BFGS: 296 18:24:45 -49.044180 0.004489 BFGS: 297 18:24:45 -49.044187 0.003176 BFGS: 298 18:24:45 -49.044191 0.002531 BFGS: 299 18:24:45 -49.044198 0.003753 BFGS: 300 18:24:45 -49.044204 0.003778 BFGS: 301 18:24:45 -49.044211 0.003353 BFGS: 302 18:24:45 -49.044218 0.002552 BFGS: 303 18:24:46 -49.044225 0.002452 BFGS: 304 18:24:46 -49.044232 0.003426 BFGS: 305 18:24:46 -49.044238 0.004531 BFGS: 306 18:24:46 -49.044245 0.005519 BFGS: 307 18:24:46 -49.044252 0.006238 BFGS: 308 18:24:46 -49.044260 0.006619 BFGS: 309 18:24:46 -49.044267 0.006638 BFGS: 310 18:24:46 -49.044275 0.006387 BFGS: 311 18:24:46 -49.044283 0.006023 BFGS: 312 18:24:46 -49.044290 0.006165 BFGS: 313 18:24:47 -49.044298 0.005149 BFGS: 314 18:24:47 -49.044305 0.005929 BFGS: 315 18:24:47 -49.044314 0.004879 BFGS: 316 18:24:47 -49.044323 0.005223 BFGS: 317 18:24:47 -49.044332 0.004883 BFGS: 318 18:24:47 -49.044343 0.004999 BFGS: 319 18:24:47 -49.044355 0.006169 BFGS: 320 18:24:47 -49.044367 0.008507 BFGS: 321 18:24:47 -49.044379 0.011824 BFGS: 322 18:24:47 -49.044390 0.015781 BFGS: 323 18:24:48 -49.044403 0.019756 BFGS: 324 18:24:48 -49.044420 0.022663 BFGS: 325 18:24:48 -49.044445 0.022263 BFGS: 326 18:24:48 -49.044470 0.009498 BFGS: 327 18:24:48 -49.044477 0.001946 BFGS: 328 18:24:48 -49.044481 0.002416 BFGS: 329 18:24:48 -49.044486 0.001936 BFGS: 330 18:24:48 -49.044490 0.002864 BFGS: 331 18:24:48 -49.044493 0.004529 BFGS: 332 18:24:48 -49.044496 0.006519 BFGS: 333 18:24:49 -49.044500 0.007917 BFGS: 334 18:24:49 -49.044504 0.008877 BFGS: 335 18:24:49 -49.044510 0.009522 BFGS: 336 18:24:49 -49.044515 0.009916 BFGS: 337 18:24:49 -49.044522 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18:25:36 -49.044821 0.001010 BFGS: 721 18:25:36 -49.044821 0.000989 BFGS: 722 18:25:36 -49.044821 0.000957 BFGS: 723 18:25:36 -49.044821 0.000918 BFGS: 724 18:25:37 -49.044821 0.000877 BFGS: 725 18:25:37 -49.044821 0.000837 BFGS: 726 18:25:37 -49.044821 0.000799 BFGS: 727 18:25:37 -49.044821 0.000762 BFGS: 728 18:25:37 -49.044822 0.000727 BFGS: 729 18:25:37 -49.044822 0.000693 BFGS: 730 18:25:37 -49.044822 0.000661 BFGS: 731 18:25:37 -49.044822 0.000633 BFGS: 732 18:25:38 -49.044822 0.000596 BFGS: 733 18:25:38 -49.044822 0.000606 BFGS: 734 18:25:38 -49.044822 0.000431 BFGS: 735 18:25:38 -49.044822 0.000595 BFGS: 736 18:25:38 -49.044822 0.000623 BFGS: 737 18:25:38 -49.044822 0.000644 BFGS: 738 18:25:38 -49.044822 0.000658 BFGS: 739 18:25:38 -49.044822 0.000666 BFGS: 740 18:25:38 -49.044823 0.000667 BFGS: 741 18:25:39 -49.044823 0.000663 BFGS: 742 18:25:39 -49.044823 0.000653 BFGS: 743 18:25:39 -49.044823 0.000642 BFGS: 744 18:25:39 -49.044823 0.000624 BFGS: 745 18:25:39 -49.044823 0.000610 BFGS: 746 18:25:39 -49.044823 0.000583 BFGS: 747 18:25:39 -49.044823 0.000575 BFGS: 748 18:25:39 -49.044823 0.000526 BFGS: 749 18:25:39 -49.044823 0.000569 BFGS: 750 18:25:39 -49.044824 0.000441 BFGS: 751 18:25:40 -49.044824 0.000565 BFGS: 752 18:25:40 -49.044824 0.000899 BFGS: 753 18:25:40 -49.044824 0.001409 BFGS: 754 18:25:40 -49.044824 0.002000 BFGS: 755 18:25:40 -49.044824 0.002443 BFGS: 756 18:25:40 -49.044825 0.002260 BFGS: 757 18:25:40 -49.044825 0.000697 BFGS: 758 18:25:40 -49.044825 0.002887 BFGS: 759 18:25:40 -49.044825 0.001903 BFGS: 760 18:25:41 -49.044826 0.000109 BFGS: 761 18:25:41 -49.044826 0.000031 BFGS: 762 18:25:41 -49.044826 0.000306 BFGS: 763 18:25:41 -49.044826 0.000217 BFGS: 764 18:25:41 -49.044826 0.000043 BFGS: 765 18:25:41 -49.044826 0.000028 BFGS: 766 18:25:41 -49.044826 0.000078 BFGS: 767 18:25:41 -49.044826 0.000164 BFGS: 768 18:25:42 -49.044826 0.000262 BFGS: 769 18:25:42 -49.044826 0.000198 BFGS: 770 18:25:42 -49.044826 0.000085 BFGS: 771 18:25:42 -49.044826 0.000173 BFGS: 772 18:25:42 -49.044826 0.000391 BFGS: 773 18:25:42 -49.044826 0.000257 BFGS: 774 18:25:42 -49.044826 0.000106 BFGS: 775 18:25:42 -49.044826 0.000075 BFGS: 776 18:25:42 -49.044826 0.000144 BFGS: 777 18:25:43 -49.044826 0.000261 BFGS: 778 18:25:43 -49.044826 0.000318 BFGS: 779 18:25:43 -49.044826 0.000225 BFGS: 780 18:25:43 -49.044826 0.000231 BFGS: 781 18:25:43 -49.044826 0.000052 BFGS: 782 18:25:43 -49.044826 0.000192 BFGS: 783 18:25:43 -49.044826 0.000269 BFGS: 784 18:25:43 -49.044826 0.000226 BFGS: 785 18:25:44 -49.044826 0.000161 BFGS: 786 18:25:44 -49.044826 0.000293 BFGS: 787 18:25:44 -49.044826 0.000445 BFGS: 788 18:25:44 -49.044826 0.000612 BFGS: 789 18:25:44 -49.044826 0.000758 BFGS: 790 18:25:44 -49.044826 0.000833 BFGS: 791 18:25:44 -49.044826 0.000724 BFGS: 792 18:25:44 -49.044826 0.000054 BFGS: 793 18:25:44 -49.044826 0.000117 BFGS: 794 18:25:44 -49.044826 0.000016 BFGS: 795 18:25:45 -49.044826 0.000000 BFGS: 796 18:25:45 -49.044826 0.000000 BFGS: 797 18:25:45 -49.044826 0.000000 BFGS: 798 18:25:45 -49.044826 0.000000 Minimization converged after 798 steps. Maximum force component: 4.875935072368165e-11 eV/Angstrom Maximum stress component: 1.1963299103884246e-13 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 = [[0.82800362 0.07353144 0.87690714] [0.67199638 0.92646856 0.37690714] [0.17199638 0.57353144 0.62309286] [0.32800362 0.42646856 0.12309286] [0.17199638 0.92646856 0.12309286] [0.32800362 0.07353144 0.62309286] [0.82800362 0.42646856 0.37690714] [0.67199638 0.57353144 0.87690714] [0.73811942 0.06755908 0.87483339] [0.76188058 0.93244092 0.37483339] [0.26188058 0.56755908 0.62516661] [0.23811942 0.43244092 0.12516661] [0.26188058 0.93244092 0.12516661] [0.23811942 0.06755908 0.62516661] [0.73811942 0.43244092 0.37483339] [0.76188058 0.56755908 0.87483339] [0.69290538 0.12546147 0.93160831] [0.80709462 0.87453853 0.43160831] [0.30709462 0.62546147 0.56839169] [0.19290538 0.37453853 0.06839169] [0.30709462 0.87453853 0.06839169] [0.19290538 0.12546147 0.56839169] [0.69290538 0.37453853 0.43160831] [0.80709462 0.62546147 0.93160831]] cellpar = Cell([[14.820000438678369, 5.944825715304923e-37, 0.0], [-2.986010624592665e-35, 13.706479912216603, 0.0], [0.0, 0.0, 14.770387788768945]]) forces = [[-3.87272575e-11 2.42759025e-12 4.02743225e-12] [ 3.87272575e-11 -2.42759025e-12 4.02743225e-12] [ 3.87272575e-11 2.42759025e-12 -4.02743225e-12] [-3.87272575e-11 -2.42759025e-12 -4.02743225e-12] [ 3.87272575e-11 -2.42759025e-12 -4.02743225e-12] [-3.87272575e-11 2.42759025e-12 -4.02743225e-12] [-3.87272575e-11 -2.42759025e-12 4.02743225e-12] [ 3.87272575e-11 2.42759025e-12 4.02743225e-12] [ 4.87593507e-11 -2.38681228e-11 -2.63592000e-11] [-4.87593507e-11 2.38681228e-11 -2.63592000e-11] [-4.87593507e-11 -2.38681228e-11 2.63592000e-11] [ 4.87593507e-11 2.38681228e-11 2.63592000e-11] [-4.87593507e-11 2.38681228e-11 2.63592000e-11] [ 4.87593507e-11 -2.38681228e-11 2.63592000e-11] [ 4.87593507e-11 2.38681228e-11 -2.63592000e-11] [-4.87593507e-11 -2.38681228e-11 -2.63592000e-11] [-1.00320516e-11 2.14405230e-11 2.23317614e-11] [ 1.00320516e-11 -2.14405230e-11 2.23317614e-11] [ 1.00320516e-11 2.14405230e-11 -2.23317614e-11] [-1.00320516e-11 -2.14405230e-11 -2.23317614e-11] [ 1.00320516e-11 -2.14405230e-11 -2.23317614e-11] [-1.00320516e-11 2.14405230e-11 -2.23317614e-11] [-1.00320516e-11 -2.14405230e-11 2.23317614e-11] [ 1.00320516e-11 2.14405230e-11 2.23317614e-11]] stress = [ 1.19632991e-13 -4.59034314e-14 -5.02612734e-14 0.00000000e+00 0.00000000e+00 -7.76705318e-33] energy per atom = -2.0435344078461735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0