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 17:01:10 -47.203229 2.7849 BFGS: 1 17:01:11 -48.166551 0.4738 BFGS: 2 17:01:11 -48.200616 0.1625 BFGS: 3 17:01:11 -48.207808 0.1881 BFGS: 4 17:01:11 -48.222297 0.2251 BFGS: 5 17:01:11 -48.277411 0.4892 BFGS: 6 17:01:11 -48.315144 0.7750 BFGS: 7 17:01:11 -48.344451 0.5730 BFGS: 8 17:01:11 -48.384724 0.4365 BFGS: 9 17:01:11 -48.453881 0.1461 BFGS: 10 17:01:11 -48.482454 0.2100 BFGS: 11 17:01:11 -48.484909 0.2549 BFGS: 12 17:01:11 -48.489665 0.3055 BFGS: 13 17:01:11 -48.500973 0.3787 BFGS: 14 17:01:11 -48.520139 0.4405 BFGS: 15 17:01:11 -48.542156 0.4439 BFGS: 16 17:01:11 -48.564777 0.4296 BFGS: 17 17:01:11 -48.586904 0.4055 BFGS: 18 17:01:11 -48.607316 0.3747 BFGS: 19 17:01:11 -48.625606 0.3395 BFGS: 20 17:01:11 -48.641700 0.3033 BFGS: 21 17:01:11 -48.655651 0.2681 BFGS: 22 17:01:11 -48.667677 0.2359 BFGS: 23 17:01:11 -48.678097 0.2078 BFGS: 24 17:01:11 -48.687272 0.1845 BFGS: 25 17:01:11 -48.695835 0.1707 BFGS: 26 17:01:11 -48.704558 0.1774 BFGS: 27 17:01:11 -48.715198 0.1864 BFGS: 28 17:01:11 -48.728048 0.1931 BFGS: 29 17:01:11 -48.741851 0.1930 BFGS: 30 17:01:11 -48.752940 0.1553 BFGS: 31 17:01:11 -48.760387 0.0829 BFGS: 32 17:01:11 -48.763031 0.0712 BFGS: 33 17:01:11 -48.766043 0.0887 BFGS: 34 17:01:11 -48.769123 0.1132 BFGS: 35 17:01:11 -48.771889 0.1257 BFGS: 36 17:01:11 -48.774414 0.1246 BFGS: 37 17:01:11 -48.777350 0.1118 BFGS: 38 17:01:11 -48.784963 0.1116 BFGS: 39 17:01:11 -48.802867 0.1463 BFGS: 40 17:01:11 -48.819966 0.1122 BFGS: 41 17:01:11 -48.821667 0.0748 BFGS: 42 17:01:11 -48.824724 0.0799 BFGS: 43 17:01:11 -48.827872 0.1193 BFGS: 44 17:01:11 -48.833071 0.1777 BFGS: 45 17:01:11 -48.841652 0.2328 BFGS: 46 17:01:11 -48.851178 0.2571 BFGS: 47 17:01:11 -48.861357 0.2584 BFGS: 48 17:01:11 -48.871558 0.2432 BFGS: 49 17:01:11 -48.881044 0.2201 BFGS: 50 17:01:11 -48.888321 0.1931 BFGS: 51 17:01:11 -48.891557 0.1173 BFGS: 52 17:01:11 -48.892408 0.0805 BFGS: 53 17:01:11 -48.893142 0.0531 BFGS: 54 17:01:11 -48.894748 0.0683 BFGS: 55 17:01:11 -48.896321 0.0925 BFGS: 56 17:01:11 -48.897926 0.1070 BFGS: 57 17:01:11 -48.899522 0.1303 BFGS: 58 17:01:11 -48.901540 0.1463 BFGS: 59 17:01:11 -48.904113 0.1547 BFGS: 60 17:01:11 -48.907128 0.1519 BFGS: 61 17:01:11 -48.910519 0.1493 BFGS: 62 17:01:11 -48.914494 0.1500 BFGS: 63 17:01:11 -48.918755 0.1503 BFGS: 64 17:01:11 -48.923117 0.1492 BFGS: 65 17:01:11 -48.927463 0.1470 BFGS: 66 17:01:11 -48.931718 0.1440 BFGS: 67 17:01:11 -48.935839 0.1407 BFGS: 68 17:01:11 -48.939801 0.1374 BFGS: 69 17:01:11 -48.943589 0.1341 BFGS: 70 17:01:11 -48.947199 0.1310 BFGS: 71 17:01:11 -48.950632 0.1282 BFGS: 72 17:01:11 -48.953894 0.1259 BFGS: 73 17:01:11 -48.956952 0.1237 BFGS: 74 17:01:11 -48.959844 0.1204 BFGS: 75 17:01:11 -48.962592 0.1175 BFGS: 76 17:01:11 -48.965113 0.1139 BFGS: 77 17:01:11 -48.967764 0.1085 BFGS: 78 17:01:11 -48.970428 0.1017 BFGS: 79 17:01:11 -48.973007 0.0941 BFGS: 80 17:01:11 -48.975443 0.0862 BFGS: 81 17:01:11 -48.977704 0.0783 BFGS: 82 17:01:11 -48.979784 0.0709 BFGS: 83 17:01:11 -48.981690 0.0639 BFGS: 84 17:01:11 -48.983430 0.0578 BFGS: 85 17:01:11 -48.985021 0.0520 BFGS: 86 17:01:11 -48.986479 0.0469 BFGS: 87 17:01:11 -48.987815 0.0423 BFGS: 88 17:01:11 -48.989043 0.0382 BFGS: 89 17:01:11 -48.990171 0.0345 BFGS: 90 17:01:11 -48.991209 0.0314 BFGS: 91 17:01:11 -48.992162 0.0285 BFGS: 92 17:01:11 -48.993035 0.0261 BFGS: 93 17:01:11 -48.993832 0.0238 BFGS: 94 17:01:11 -48.994555 0.0230 BFGS: 95 17:01:11 -48.995206 0.0226 BFGS: 96 17:01:11 -48.995788 0.0224 BFGS: 97 17:01:11 -48.996307 0.0222 BFGS: 98 17:01:11 -48.996784 0.0218 BFGS: 99 17:01:11 -48.997218 0.0221 BFGS: 100 17:01:11 -48.997622 0.0234 BFGS: 101 17:01:11 -48.997998 0.0245 BFGS: 102 17:01:11 -48.998354 0.0263 BFGS: 103 17:01:11 -48.998691 0.0276 BFGS: 104 17:01:11 -48.999012 0.0296 BFGS: 105 17:01:11 -48.999316 0.0309 BFGS: 106 17:01:11 -48.999622 0.0321 BFGS: 107 17:01:11 -48.999914 0.0380 BFGS: 108 17:01:11 -49.000261 0.0346 BFGS: 109 17:01:11 -49.000587 0.0352 BFGS: 110 17:01:11 -49.001006 0.0292 BFGS: 111 17:01:11 -49.001385 0.0295 BFGS: 112 17:01:11 -49.001764 0.0318 BFGS: 113 17:01:11 -49.002144 0.0355 BFGS: 114 17:01:11 -49.002526 0.0403 BFGS: 115 17:01:12 -49.002909 0.0458 BFGS: 116 17:01:12 -49.003291 0.0518 BFGS: 117 17:01:12 -49.003672 0.0579 BFGS: 118 17:01:12 -49.004052 0.0642 BFGS: 119 17:01:12 -49.004430 0.0715 BFGS: 120 17:01:12 -49.004808 0.0787 BFGS: 121 17:01:12 -49.005185 0.0856 BFGS: 122 17:01:12 -49.005562 0.0923 BFGS: 123 17:01:12 -49.005941 0.0987 BFGS: 124 17:01:12 -49.006324 0.1047 BFGS: 125 17:01:12 -49.006710 0.1104 BFGS: 126 17:01:12 -49.007103 0.1157 BFGS: 127 17:01:12 -49.007504 0.1207 BFGS: 128 17:01:12 -49.007913 0.1253 BFGS: 129 17:01:12 -49.008331 0.1295 BFGS: 130 17:01:12 -49.008759 0.1333 BFGS: 131 17:01:12 -49.009198 0.1367 BFGS: 132 17:01:12 -49.009648 0.1397 BFGS: 133 17:01:12 -49.010108 0.1423 BFGS: 134 17:01:12 -49.010580 0.1444 BFGS: 135 17:01:12 -49.011062 0.1462 BFGS: 136 17:01:12 -49.011555 0.1476 BFGS: 137 17:01:12 -49.012057 0.1487 BFGS: 138 17:01:12 -49.012569 0.1493 BFGS: 139 17:01:12 -49.013088 0.1496 BFGS: 140 17:01:12 -49.013615 0.1495 BFGS: 141 17:01:12 -49.014148 0.1491 BFGS: 142 17:01:12 -49.014686 0.1483 BFGS: 143 17:01:12 -49.015228 0.1473 BFGS: 144 17:01:12 -49.015772 0.1460 BFGS: 145 17:01:12 -49.016318 0.1445 BFGS: 146 17:01:12 -49.016865 0.1427 BFGS: 147 17:01:12 -49.017410 0.1407 BFGS: 148 17:01:12 -49.017953 0.1386 BFGS: 149 17:01:12 -49.018493 0.1363 BFGS: 150 17:01:12 -49.019030 0.1339 BFGS: 151 17:01:12 -49.019561 0.1314 BFGS: 152 17:01:12 -49.020087 0.1288 BFGS: 153 17:01:12 -49.020607 0.1261 BFGS: 154 17:01:12 -49.021121 0.1235 BFGS: 155 17:01:12 -49.021628 0.1208 BFGS: 156 17:01:12 -49.022127 0.1181 BFGS: 157 17:01:12 -49.022620 0.1154 BFGS: 158 17:01:12 -49.023104 0.1127 BFGS: 159 17:01:12 -49.023582 0.1101 BFGS: 160 17:01:12 -49.024052 0.1075 BFGS: 161 17:01:12 -49.024514 0.1049 BFGS: 162 17:01:12 -49.024969 0.1024 BFGS: 163 17:01:12 -49.025417 0.0999 BFGS: 164 17:01:13 -49.025857 0.0975 BFGS: 165 17:01:13 -49.026290 0.0951 BFGS: 166 17:01:13 -49.026716 0.0927 BFGS: 167 17:01:13 -49.027136 0.0904 BFGS: 168 17:01:13 -49.027548 0.0882 BFGS: 169 17:01:13 -49.027954 0.0860 BFGS: 170 17:01:13 -49.028353 0.0838 BFGS: 171 17:01:13 -49.028746 0.0817 BFGS: 172 17:01:14 -49.029132 0.0796 BFGS: 173 17:01:14 -49.029512 0.0775 BFGS: 174 17:01:14 -49.029885 0.0755 BFGS: 175 17:01:14 -49.030253 0.0735 BFGS: 176 17:01:14 -49.030614 0.0716 BFGS: 177 17:01:15 -49.030969 0.0697 BFGS: 178 17:01:15 -49.031318 0.0678 BFGS: 179 17:01:15 -49.031661 0.0660 BFGS: 180 17:01:15 -49.031998 0.0642 BFGS: 181 17:01:15 -49.032329 0.0624 BFGS: 182 17:01:15 -49.032655 0.0607 BFGS: 183 17:01:15 -49.032974 0.0590 BFGS: 184 17:01:16 -49.033288 0.0573 BFGS: 185 17:01:16 -49.033597 0.0557 BFGS: 186 17:01:16 -49.033899 0.0541 BFGS: 187 17:01:17 -49.034197 0.0528 BFGS: 188 17:01:17 -49.034486 0.0526 BFGS: 189 17:01:17 -49.034773 0.0537 BFGS: 190 17:01:17 -49.035080 0.0542 BFGS: 191 17:01:18 -49.035413 0.0551 BFGS: 192 17:01:18 -49.035780 0.0560 BFGS: 193 17:01:19 -49.036177 0.0569 BFGS: 194 17:01:19 -49.036593 0.0575 BFGS: 195 17:01:19 -49.037003 0.0581 BFGS: 196 17:01:19 -49.037393 0.0564 BFGS: 197 17:01:19 -49.037720 0.0502 BFGS: 198 17:01:19 -49.038037 0.0323 BFGS: 199 17:01:20 -49.038289 0.0260 BFGS: 200 17:01:20 -49.038590 0.0301 BFGS: 201 17:01:20 -49.038852 0.0315 BFGS: 202 17:01:20 -49.039085 0.0305 BFGS: 203 17:01:20 -49.039299 0.0280 BFGS: 204 17:01:21 -49.039498 0.0246 BFGS: 205 17:01:21 -49.039686 0.0207 BFGS: 206 17:01:21 -49.039862 0.0168 BFGS: 207 17:01:21 -49.040026 0.0135 BFGS: 208 17:01:21 -49.040180 0.0116 BFGS: 209 17:01:21 -49.040325 0.0101 BFGS: 210 17:01:21 -49.040463 0.0094 BFGS: 211 17:01:21 -49.040595 0.0107 BFGS: 212 17:01:21 -49.040722 0.0132 BFGS: 213 17:01:21 -49.040846 0.0160 BFGS: 214 17:01:22 -49.040968 0.0188 BFGS: 215 17:01:22 -49.041087 0.0215 BFGS: 216 17:01:22 -49.041204 0.0241 BFGS: 217 17:01:22 -49.041319 0.0269 BFGS: 218 17:01:22 -49.041432 0.0294 BFGS: 219 17:01:22 -49.041545 0.0316 BFGS: 220 17:01:22 -49.041656 0.0333 BFGS: 221 17:01:22 -49.041767 0.0345 BFGS: 222 17:01:22 -49.041877 0.0354 BFGS: 223 17:01:22 -49.041987 0.0358 BFGS: 224 17:01:23 -49.042097 0.0357 BFGS: 225 17:01:23 -49.042206 0.0353 BFGS: 226 17:01:23 -49.042313 0.0346 BFGS: 227 17:01:23 -49.042420 0.0335 BFGS: 228 17:01:24 -49.042524 0.0321 BFGS: 229 17:01:24 -49.042626 0.0304 BFGS: 230 17:01:24 -49.042725 0.0284 BFGS: 231 17:01:24 -49.042820 0.0262 BFGS: 232 17:01:24 -49.042909 0.0237 BFGS: 233 17:01:24 -49.042992 0.0210 BFGS: 234 17:01:25 -49.043066 0.0180 BFGS: 235 17:01:25 -49.043130 0.0150 BFGS: 236 17:01:25 -49.043183 0.0115 BFGS: 237 17:01:25 -49.043222 0.0091 BFGS: 238 17:01:25 -49.043251 0.0030 BFGS: 239 17:01:25 -49.043255 0.0106 BFGS: 240 17:01:26 -49.043263 0.0036 BFGS: 241 17:01:26 -49.043267 0.0034 BFGS: 242 17:01:26 -49.043271 0.0035 BFGS: 243 17:01:26 -49.043276 0.0031 BFGS: 244 17:01:26 -49.043283 0.0023 BFGS: 245 17:01:26 -49.043290 0.0016 BFGS: 246 17:01:26 -49.043296 0.0073 BFGS: 247 17:01:26 -49.043300 0.0020 BFGS: 248 17:01:26 -49.043303 0.0024 BFGS: 249 17:01:26 -49.043307 0.0035 BFGS: 250 17:01:27 -49.043309 0.0041 BFGS: 251 17:01:27 -49.043320 0.0127 BFGS: 252 17:01:27 -49.043334 0.0064 BFGS: 253 17:01:27 -49.043356 0.0237 BFGS: 254 17:01:27 -49.043415 0.0019 BFGS: 255 17:01:27 -49.043422 0.0139 BFGS: 256 17:01:27 -49.043431 0.0041 BFGS: 257 17:01:27 -49.043434 0.0051 BFGS: 258 17:01:28 -49.043443 0.0104 BFGS: 259 17:01:28 -49.043449 0.0058 BFGS: 260 17:01:28 -49.043453 0.0026 BFGS: 261 17:01:28 -49.043454 0.0015 BFGS: 262 17:01:28 -49.043454 0.0011 BFGS: 263 17:01:28 -49.043456 0.0013 BFGS: 264 17:01:28 -49.043461 0.0030 BFGS: 265 17:01:28 -49.043469 0.0041 BFGS: 266 17:01:28 -49.043477 0.0045 BFGS: 267 17:01:28 -49.043487 0.0046 BFGS: 268 17:01:29 -49.043497 0.0055 BFGS: 269 17:01:29 -49.043508 0.0070 BFGS: 270 17:01:29 -49.043520 0.0087 BFGS: 271 17:01:29 -49.043533 0.0103 BFGS: 272 17:01:29 -49.043548 0.0119 BFGS: 273 17:01:29 -49.043565 0.0133 BFGS: 274 17:01:29 -49.043583 0.0144 BFGS: 275 17:01:29 -49.043604 0.0152 BFGS: 276 17:01:29 -49.043626 0.0159 BFGS: 277 17:01:29 -49.043650 0.0163 BFGS: 278 17:01:29 -49.043676 0.0165 BFGS: 279 17:01:29 -49.043701 0.0165 BFGS: 280 17:01:30 -49.043731 0.0143 BFGS: 281 17:01:30 -49.043760 0.0131 BFGS: 282 17:01:30 -49.043788 0.0126 BFGS: 283 17:01:30 -49.043816 0.0123 BFGS: 284 17:01:30 -49.043845 0.0110 BFGS: 285 17:01:30 -49.043878 0.0062 BFGS: 286 17:01:30 -49.043905 0.0026 BFGS: 287 17:01:30 -49.043924 0.0041 BFGS: 288 17:01:30 -49.043939 0.0057 BFGS: 289 17:01:30 -49.043954 0.0070 BFGS: 290 17:01:30 -49.043968 0.0079 BFGS: 291 17:01:31 -49.043982 0.0086 BFGS: 292 17:01:31 -49.043996 0.0091 BFGS: 293 17:01:31 -49.044010 0.0095 BFGS: 294 17:01:31 -49.044024 0.0096 BFGS: 295 17:01:31 -49.044039 0.0097 BFGS: 296 17:01:31 -49.044053 0.0096 BFGS: 297 17:01:31 -49.044067 0.0095 BFGS: 298 17:01:31 -49.044082 0.0092 BFGS: 299 17:01:31 -49.044096 0.0089 BFGS: 300 17:01:32 -49.044110 0.0086 BFGS: 301 17:01:32 -49.044124 0.0084 BFGS: 302 17:01:32 -49.044138 0.0083 BFGS: 303 17:01:32 -49.044151 0.0086 BFGS: 304 17:01:32 -49.044164 0.0091 BFGS: 305 17:01:32 -49.044178 0.0095 BFGS: 306 17:01:33 -49.044191 0.0100 BFGS: 307 17:01:33 -49.044204 0.0109 BFGS: 308 17:01:33 -49.044217 0.0119 BFGS: 309 17:01:33 -49.044230 0.0129 BFGS: 310 17:01:33 -49.044244 0.0141 BFGS: 311 17:01:33 -49.044258 0.0154 BFGS: 312 17:01:33 -49.044271 0.0169 BFGS: 313 17:01:33 -49.044286 0.0183 BFGS: 314 17:01:34 -49.044300 0.0198 BFGS: 315 17:01:34 -49.044316 0.0209 BFGS: 316 17:01:34 -49.044330 0.0223 BFGS: 317 17:01:34 -49.044347 0.0226 BFGS: 318 17:01:34 -49.044361 0.0238 BFGS: 319 17:01:34 -49.044378 0.0230 BFGS: 320 17:01:34 -49.044392 0.0222 BFGS: 321 17:01:34 -49.044417 0.0127 BFGS: 322 17:01:34 -49.044433 0.0090 BFGS: 323 17:01:34 -49.044448 0.0033 BFGS: 324 17:01:35 -49.044456 0.0043 BFGS: 325 17:01:35 -49.044459 0.0066 BFGS: 326 17:01:35 -49.044465 0.0097 BFGS: 327 17:01:35 -49.044471 0.0101 BFGS: 328 17:01:35 -49.044477 0.0088 BFGS: 329 17:01:35 -49.044482 0.0073 BFGS: 330 17:01:35 -49.044487 0.0057 BFGS: 331 17:01:35 -49.044491 0.0045 BFGS: 332 17:01:36 -49.044496 0.0036 BFGS: 333 17:01:36 -49.044500 0.0031 BFGS: 334 17:01:36 -49.044505 0.0028 BFGS: 335 17:01:36 -49.044509 0.0028 BFGS: 336 17:01:36 -49.044514 0.0029 BFGS: 337 17:01:36 -49.044519 0.0033 BFGS: 338 17:01:36 -49.044523 0.0038 BFGS: 339 17:01:36 -49.044528 0.0042 BFGS: 340 17:01:36 -49.044533 0.0046 BFGS: 341 17:01:37 -49.044537 0.0050 BFGS: 342 17:01:37 -49.044541 0.0055 BFGS: 343 17:01:37 -49.044546 0.0057 BFGS: 344 17:01:37 -49.044549 0.0070 BFGS: 345 17:01:37 -49.044553 0.0068 BFGS: 346 17:01:37 -49.044556 0.0076 BFGS: 347 17:01:37 -49.044560 0.0077 BFGS: 348 17:01:37 -49.044563 0.0080 BFGS: 349 17:01:37 -49.044567 0.0079 BFGS: 350 17:01:38 -49.044571 0.0078 BFGS: 351 17:01:38 -49.044576 0.0075 BFGS: 352 17:01:38 -49.044580 0.0073 BFGS: 353 17:01:38 -49.044585 0.0066 BFGS: 354 17:01:38 -49.044589 0.0068 BFGS: 355 17:01:38 -49.044594 0.0059 BFGS: 356 17:01:38 -49.044598 0.0060 BFGS: 357 17:01:39 -49.044603 0.0054 BFGS: 358 17:01:39 -49.044608 0.0052 BFGS: 359 17:01:39 -49.044612 0.0047 BFGS: 360 17:01:39 -49.044617 0.0045 BFGS: 361 17:01:39 -49.044621 0.0048 BFGS: 362 17:01:39 -49.044629 0.0031 BFGS: 363 17:01:39 -49.044630 0.0101 BFGS: 364 17:01:39 -49.044645 0.0070 BFGS: 365 17:01:39 -49.044664 0.0045 BFGS: 366 17:01:39 -49.044684 0.0022 BFGS: 367 17:01:40 -49.044706 0.0037 BFGS: 368 17:01:40 -49.044726 0.0055 BFGS: 369 17:01:40 -49.044742 0.0068 BFGS: 370 17:01:40 -49.044744 0.0066 BFGS: 371 17:01:40 -49.044746 0.0063 BFGS: 372 17:01:40 -49.044749 0.0037 BFGS: 373 17:01:40 -49.044750 0.0031 BFGS: 374 17:01:40 -49.044750 0.0009 BFGS: 375 17:01:40 -49.044751 0.0003 BFGS: 376 17:01:41 -49.044751 0.0002 BFGS: 377 17:01:41 -49.044751 0.0002 BFGS: 378 17:01:41 -49.044751 0.0001 BFGS: 379 17:01:41 -49.044751 0.0001 BFGS: 380 17:01:41 -49.044751 0.0001 BFGS: 381 17:01:41 -49.044751 0.0001 BFGS: 382 17:01:41 -49.044751 0.0001 BFGS: 383 17:01:42 -49.044751 0.0001 BFGS: 384 17:01:42 -49.044751 0.0001 BFGS: 385 17:01:42 -49.044751 0.0001 BFGS: 386 17:01:42 -49.044751 0.0002 BFGS: 387 17:01:42 -49.044751 0.0003 BFGS: 388 17:01:42 -49.044751 0.0005 BFGS: 389 17:01:42 -49.044751 0.0009 BFGS: 390 17:01:43 -49.044751 0.0015 BFGS: 391 17:01:43 -49.044752 0.0024 BFGS: 392 17:01:43 -49.044753 0.0037 BFGS: 393 17:01:43 -49.044754 0.0046 BFGS: 394 17:01:43 -49.044756 0.0050 BFGS: 395 17:01:43 -49.044758 0.0048 BFGS: 396 17:01:43 -49.044761 0.0041 BFGS: 397 17:01:43 -49.044763 0.0035 BFGS: 398 17:01:44 -49.044765 0.0031 BFGS: 399 17:01:44 -49.044767 0.0027 BFGS: 400 17:01:44 -49.044769 0.0026 BFGS: 401 17:01:44 -49.044771 0.0017 BFGS: 402 17:01:44 -49.044772 0.0032 BFGS: 403 17:01:44 -49.044773 0.0032 BFGS: 404 17:01:44 -49.044775 0.0030 BFGS: 405 17:01:45 -49.044776 0.0027 BFGS: 406 17:01:45 -49.044778 0.0024 BFGS: 407 17:01:45 -49.044779 0.0022 BFGS: 408 17:01:45 -49.044780 0.0019 BFGS: 409 17:01:45 -49.044782 0.0019 BFGS: 410 17:01:45 -49.044783 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17:02:33 -49.044826 0.0017 BFGS: 2344 17:02:33 -49.044826 0.0000 BFGS: 2345 17:02:33 -49.044826 0.0000 BFGS: 2346 17:02:33 -49.044826 0.0017 BFGS: 2347 17:02:33 -49.044826 0.0000 BFGS: 2348 17:02:33 -49.044826 0.0000 BFGS: 2349 17:02:33 -49.044826 0.0017 BFGS: 2350 17:02:33 -49.044826 0.0000 BFGS: 2351 17:02:33 -49.044826 0.0000 BFGS: 2352 17:02:33 -49.044826 0.0017 BFGS: 2353 17:02:33 -49.044826 0.0000 BFGS: 2354 17:02:33 -49.044826 0.0000 BFGS: 2355 17:02:33 -49.044826 0.0017 BFGS: 2356 17:02:33 -49.044826 0.0000 BFGS: 2357 17:02:33 -49.044826 0.0000 BFGS: 2358 17:02:33 -49.044826 0.0017 BFGS: 2359 17:02:33 -49.044826 0.0000 BFGS: 2360 17:02:33 -49.044826 0.0000 BFGS: 2361 17:02:33 -49.044826 0.0017 BFGS: 2362 17:02:33 -49.044826 0.0000 BFGS: 2363 17:02:33 -49.044826 0.0000 BFGS: 2364 17:02:33 -49.044826 0.0017 BFGS: 2365 17:02:33 -49.044826 0.0000 BFGS: 2366 17:02:33 -49.044826 0.0000 BFGS: 2367 17:02:33 -49.044826 0.0017 BFGS: 2368 17:02:33 -49.044826 0.0000 BFGS: 2369 17:02:33 -49.044826 0.0000 BFGS: 2370 17:02:33 -49.044826 0.0017 BFGS: 2371 17:02:33 -49.044826 0.0000 BFGS: 2372 17:02:33 -49.044826 0.0000 BFGS: 2373 17:02:33 -49.044826 0.0017 BFGS: 2374 17:02:33 -49.044826 0.0000 BFGS: 2375 17:02:33 -49.044826 0.0000 BFGS: 2376 17:02:33 -49.044826 0.0017 BFGS: 2377 17:02:33 -49.044826 0.0000 BFGS: 2378 17:02:33 -49.044826 0.0000 BFGS: 2379 17:02:33 -49.044826 0.0017 BFGS: 2380 17:02:33 -49.044826 0.0000 BFGS: 2381 17:02:33 -49.044826 0.0000 BFGS: 2382 17:02:33 -49.044826 0.0017 BFGS: 2383 17:02:33 -49.044826 0.0000 BFGS: 2384 17:02:33 -49.044826 0.0000 BFGS: 2385 17:02:33 -49.044826 0.0017 BFGS: 2386 17:02:33 -49.044826 0.0000 BFGS: 2387 17:02:33 -49.044826 0.0000 BFGS: 2388 17:02:33 -49.044826 0.0017 BFGS: 2389 17:02:33 -49.044826 0.0000 BFGS: 2390 17:02:33 -49.044826 0.0000 BFGS: 2391 17:02:33 -49.044826 0.0017 BFGS: 2392 17:02:33 -49.044826 0.0000 BFGS: 2393 17:02:33 -49.044826 0.0000 BFGS: 2394 17:02:33 -49.044826 0.0017 BFGS: 2395 17:02:33 -49.044826 0.0000 BFGS: 2396 17:02:33 -49.044826 0.0000 BFGS: 2397 17:02:33 -49.044826 0.0017 BFGS: 2398 17:02:33 -49.044826 0.0000 BFGS: 2399 17:02:33 -49.044826 0.0000 BFGS: 2400 17:02:33 -49.044826 0.0017 BFGS: 2401 17:02:33 -49.044826 0.0000 BFGS: 2402 17:02:33 -49.044826 0.0000 BFGS: 2403 17:02:33 -49.044826 0.0017 BFGS: 2404 17:02:33 -49.044826 0.0000 BFGS: 2405 17:02:33 -49.044826 0.0000 BFGS: 2406 17:02:33 -49.044826 0.0017 BFGS: 2407 17:02:33 -49.044826 0.0000 BFGS: 2408 17:02:33 -49.044826 0.0000 BFGS: 2409 17:02:33 -49.044826 0.0017 BFGS: 2410 17:02:33 -49.044826 0.0000 BFGS: 2411 17:02:33 -49.044826 0.0000 BFGS: 2412 17:02:33 -49.044826 0.0017 BFGS: 2413 17:02:33 -49.044826 0.0000 BFGS: 2414 17:02:33 -49.044826 0.0000 BFGS: 2415 17:02:33 -49.044826 0.0017 BFGS: 2416 17:02:33 -49.044826 0.0000 BFGS: 2417 17:02:33 -49.044826 0.0000 BFGS: 2418 17:02:33 -49.044826 0.0016 BFGS: 2419 17:02:33 -49.044826 0.0000 BFGS: 2420 17:02:33 -49.044826 0.0000 BFGS: 2421 17:02:33 -49.044826 0.0017 BFGS: 2422 17:02:33 -49.044826 0.0000 BFGS: 2423 17:02:33 -49.044826 0.0000 BFGS: 2424 17:02:33 -49.044826 0.0016 BFGS: 2425 17:02:33 -49.044826 0.0000 BFGS: 2426 17:02:33 -49.044826 0.0000 BFGS: 2427 17:02:33 -49.044826 0.0017 BFGS: 2428 17:02:33 -49.044826 0.0000 BFGS: 2429 17:02:33 -49.044826 0.0000 BFGS: 2430 17:02:33 -49.044826 0.0016 BFGS: 2431 17:02:33 -49.044826 0.0000 BFGS: 2432 17:02:33 -49.044826 0.0000 BFGS: 2433 17:02:33 -49.044826 0.0016 BFGS: 2434 17:02:33 -49.044826 0.0000 BFGS: 2435 17:02:33 -49.044826 0.0000 BFGS: 2436 17:02:33 -49.044826 0.0016 BFGS: 2437 17:02:33 -49.044826 0.0000 BFGS: 2438 17:02:33 -49.044826 0.0000 BFGS: 2439 17:02:33 -49.044826 0.0016 BFGS: 2440 17:02:33 -49.044826 0.0000 BFGS: 2441 17:02:34 -49.044826 0.0000 BFGS: 2442 17:02:34 -49.044826 0.0016 BFGS: 2443 17:02:34 -49.044826 0.0000 BFGS: 2444 17:02:34 -49.044826 0.0000 BFGS: 2445 17:02:34 -49.044826 0.0016 BFGS: 2446 17:02:34 -49.044826 0.0000 BFGS: 2447 17:02:34 -49.044826 0.0000 BFGS: 2448 17:02:34 -49.044826 0.0016 BFGS: 2449 17:02:34 -49.044826 0.0000 BFGS: 2450 17:02:34 -49.044826 0.0000 BFGS: 2451 17:02:34 -49.044826 0.0016 BFGS: 2452 17:02:34 -49.044826 0.0000 BFGS: 2453 17:02:34 -49.044826 0.0000 BFGS: 2454 17:02:34 -49.044826 0.0016 BFGS: 2455 17:02:34 -49.044826 0.0000 BFGS: 2456 17:02:34 -49.044826 0.0000 BFGS: 2457 17:02:34 -49.044826 0.0016 BFGS: 2458 17:02:34 -49.044826 0.0000 BFGS: 2459 17:02:34 -49.044826 0.0000 BFGS: 2460 17:02:34 -49.044826 0.0016 BFGS: 2461 17:02:34 -49.044826 0.0000 BFGS: 2462 17:02:34 -49.044826 0.0000 BFGS: 2463 17:02:34 -49.044826 0.0016 BFGS: 2464 17:02:34 -49.044826 0.0000 BFGS: 2465 17:02:34 -49.044826 0.0000 BFGS: 2466 17:02:34 -49.044826 0.0016 BFGS: 2467 17:02:34 -49.044826 0.0000 BFGS: 2468 17:02:34 -49.044826 0.0000 BFGS: 2469 17:02:34 -49.044826 0.0016 BFGS: 2470 17:02:34 -49.044826 0.0000 BFGS: 2471 17:02:34 -49.044826 0.0000 BFGS: 2472 17:02:34 -49.044826 0.0016 BFGS: 2473 17:02:34 -49.044826 0.0000 BFGS: 2474 17:02:34 -49.044826 0.0000 BFGS: 2475 17:02:34 -49.044826 0.0016 BFGS: 2476 17:02:34 -49.044826 0.0000 BFGS: 2477 17:02:34 -49.044826 0.0000 BFGS: 2478 17:02:34 -49.044826 0.0016 BFGS: 2479 17:02:34 -49.044826 0.0000 BFGS: 2480 17:02:34 -49.044826 0.0000 BFGS: 2481 17:02:34 -49.044826 0.0016 BFGS: 2482 17:02:34 -49.044826 0.0000 BFGS: 2483 17:02:34 -49.044826 0.0000 BFGS: 2484 17:02:34 -49.044826 0.0016 BFGS: 2485 17:02:34 -49.044826 0.0000 BFGS: 2486 17:02:34 -49.044826 0.0000 BFGS: 2487 17:02:34 -49.044826 0.0016 BFGS: 2488 17:02:34 -49.044826 0.0000 BFGS: 2489 17:02:34 -49.044826 0.0000 BFGS: 2490 17:02:34 -49.044826 0.0016 BFGS: 2491 17:02:34 -49.044826 0.0000 BFGS: 2492 17:02:34 -49.044826 0.0000 BFGS: 2493 17:02:34 -49.044826 0.0016 BFGS: 2494 17:02:34 -49.044826 0.0000 BFGS: 2495 17:02:34 -49.044826 0.0000 BFGS: 2496 17:02:34 -49.044826 0.0016 BFGS: 2497 17:02:34 -49.044826 0.0000 BFGS: 2498 17:02:34 -49.044826 0.0000 BFGS: 2499 17:02:34 -49.044826 0.0016 BFGS: 2500 17:02:34 -49.044826 0.0000 BFGS: 2501 17:02:34 -49.044826 0.0000 BFGS: 2502 17:02:34 -49.044826 0.0016 BFGS: 2503 17:02:34 -49.044826 0.0000 BFGS: 2504 17:02:34 -49.044826 0.0000 BFGS: 2505 17:02:34 -49.044826 0.0016 BFGS: 2506 17:02:34 -49.044826 0.0000 BFGS: 2507 17:02:34 -49.044826 0.0000 BFGS: 2508 17:02:34 -49.044826 0.0016 BFGS: 2509 17:02:34 -49.044826 0.0000 BFGS: 2510 17:02:34 -49.044826 0.0000 BFGS: 2511 17:02:34 -49.044826 0.0016 BFGS: 2512 17:02:34 -49.044826 0.0000 BFGS: 2513 17:02:34 -49.044826 0.0000 BFGS: 2514 17:02:34 -49.044826 0.0016 BFGS: 2515 17:02:34 -49.044826 0.0000 BFGS: 2516 17:02:34 -49.044826 0.0000 BFGS: 2517 17:02:34 -49.044826 0.0016 BFGS: 2518 17:02:34 -49.044826 0.0000 BFGS: 2519 17:02:34 -49.044826 0.0000 BFGS: 2520 17:02:34 -49.044826 0.0016 BFGS: 2521 17:02:34 -49.044826 0.0000 BFGS: 2522 17:02:34 -49.044826 0.0000 BFGS: 2523 17:02:34 -49.044826 0.0016 BFGS: 2524 17:02:34 -49.044826 0.0000 BFGS: 2525 17:02:34 -49.044826 0.0000 BFGS: 2526 17:02:34 -49.044826 0.0016 BFGS: 2527 17:02:34 -49.044826 0.0000 BFGS: 2528 17:02:34 -49.044826 0.0000 BFGS: 2529 17:02:34 -49.044826 0.0016 BFGS: 2530 17:02:34 -49.044826 0.0000 BFGS: 2531 17:02:34 -49.044826 0.0000 BFGS: 2532 17:02:34 -49.044826 0.0016 BFGS: 2533 17:02:34 -49.044826 0.0000 BFGS: 2534 17:02:34 -49.044826 0.0000 BFGS: 2535 17:02:34 -49.044826 0.0016 BFGS: 2536 17:02:34 -49.044826 0.0000 BFGS: 2537 17:02:34 -49.044826 0.0000 BFGS: 2538 17:02:34 -49.044826 0.0016 BFGS: 2539 17:02:34 -49.044826 0.0000 BFGS: 2540 17:02:34 -49.044826 0.0000 BFGS: 2541 17:02:34 -49.044826 0.0016 BFGS: 2542 17:02:34 -49.044826 0.0000 BFGS: 2543 17:02:34 -49.044826 0.0000 BFGS: 2544 17:02:34 -49.044826 0.0016 BFGS: 2545 17:02:34 -49.044826 0.0000 BFGS: 2546 17:02:34 -49.044826 0.0000 BFGS: 2547 17:02:34 -49.044826 0.0016 BFGS: 2548 17:02:34 -49.044826 0.0000 BFGS: 2549 17:02:34 -49.044826 0.0000 BFGS: 2550 17:02:34 -49.044826 0.0016 BFGS: 2551 17:02:34 -49.044826 0.0000 BFGS: 2552 17:02:34 -49.044826 0.0000 BFGS: 2553 17:02:34 -49.044826 0.0016 BFGS: 2554 17:02:34 -49.044826 0.0000 BFGS: 2555 17:02:34 -49.044826 0.0000 BFGS: 2556 17:02:34 -49.044826 0.0016 BFGS: 2557 17:02:34 -49.044826 0.0000 BFGS: 2558 17:02:34 -49.044826 0.0000 BFGS: 2559 17:02:34 -49.044826 0.0016 BFGS: 2560 17:02:34 -49.044826 0.0000 BFGS: 2561 17:02:34 -49.044826 0.0001 BFGS: 2562 17:02:34 -49.044826 0.0016 BFGS: 2563 17:02:34 -49.044826 0.0001 BFGS: 2564 17:02:34 -49.044826 0.0001 BFGS: 2565 17:02:34 -49.044826 0.0017 BFGS: 2566 17:02:34 -49.044826 0.0001 BFGS: 2567 17:02:34 -49.044826 0.0001 BFGS: 2568 17:02:34 -49.044826 0.0017 BFGS: 2569 17:02:34 -49.044826 0.0001 BFGS: 2570 17:02:34 -49.044826 0.0001 BFGS: 2571 17:02:34 -49.044826 0.0017 BFGS: 2572 17:02:34 -49.044826 0.0001 BFGS: 2573 17:02:34 -49.044826 0.0001 BFGS: 2574 17:02:34 -49.044826 0.0017 BFGS: 2575 17:02:34 -49.044826 0.0001 BFGS: 2576 17:02:34 -49.044826 0.0001 BFGS: 2577 17:02:34 -49.044826 0.0017 BFGS: 2578 17:02:34 -49.044826 0.0001 BFGS: 2579 17:02:34 -49.044826 0.0001 BFGS: 2580 17:02:34 -49.044826 0.0017 BFGS: 2581 17:02:34 -49.044826 0.0001 BFGS: 2582 17:02:34 -49.044826 0.0001 BFGS: 2583 17:02:34 -49.044826 0.0017 BFGS: 2584 17:02:34 -49.044826 0.0001 BFGS: 2585 17:02:34 -49.044826 0.0001 BFGS: 2586 17:02:34 -49.044826 0.0017 BFGS: 2587 17:02:34 -49.044826 0.0001 BFGS: 2588 17:02:34 -49.044826 0.0001 BFGS: 2589 17:02:34 -49.044826 0.0018 BFGS: 2590 17:02:34 -49.044826 0.0001 BFGS: 2591 17:02:35 -49.044826 0.0001 BFGS: 2592 17:02:35 -49.044826 0.0018 BFGS: 2593 17:02:35 -49.044826 0.0001 BFGS: 2594 17:02:35 -49.044826 0.0001 BFGS: 2595 17:02:35 -49.044826 0.0018 BFGS: 2596 17:02:35 -49.044826 0.0001 BFGS: 2597 17:02:35 -49.044826 0.0001 BFGS: 2598 17:02:35 -49.044826 0.0018 BFGS: 2599 17:02:35 -49.044826 0.0001 BFGS: 2600 17:02:35 -49.044826 0.0001 BFGS: 2601 17:02:35 -49.044826 0.0018 BFGS: 2602 17:02:35 -49.044826 0.0001 BFGS: 2603 17:02:35 -49.044826 0.0002 BFGS: 2604 17:02:35 -49.044826 0.0018 BFGS: 2605 17:02:35 -49.044826 0.0002 BFGS: 2606 17:02:35 -49.044826 0.0002 BFGS: 2607 17:02:35 -49.044826 0.0019 BFGS: 2608 17:02:35 -49.044826 0.0002 BFGS: 2609 17:02:35 -49.044826 0.0002 BFGS: 2610 17:02:35 -49.044826 0.0019 BFGS: 2611 17:02:35 -49.044826 0.0002 BFGS: 2612 17:02:35 -49.044826 0.0002 BFGS: 2613 17:02:35 -49.044826 0.0019 BFGS: 2614 17:02:35 -49.044826 0.0002 BFGS: 2615 17:02:35 -49.044826 0.0002 BFGS: 2616 17:02:35 -49.044826 0.0019 BFGS: 2617 17:02:35 -49.044826 0.0002 BFGS: 2618 17:02:35 -49.044826 0.0002 BFGS: 2619 17:02:35 -49.044826 0.0019 BFGS: 2620 17:02:35 -49.044826 0.0002 BFGS: 2621 17:02:35 -49.044826 0.0002 BFGS: 2622 17:02:35 -49.044826 0.0019 BFGS: 2623 17:02:35 -49.044826 0.0002 BFGS: 2624 17:02:35 -49.044826 0.0002 BFGS: 2625 17:02:35 -49.044826 0.0019 BFGS: 2626 17:02:35 -49.044826 0.0002 BFGS: 2627 17:02:35 -49.044826 0.0002 BFGS: 2628 17:02:35 -49.044826 0.0017 BFGS: 2629 17:02:35 -49.044826 0.0002 BFGS: 2630 17:02:35 -49.044826 0.0002 BFGS: 2631 17:02:35 -49.044826 0.0012 BFGS: 2632 17:02:35 -49.044826 0.0002 BFGS: 2633 17:02:35 -49.044826 0.0002 BFGS: 2634 17:02:35 -49.044826 0.0006 BFGS: 2635 17:02:35 -49.044826 0.0003 BFGS: 2636 17:02:35 -49.044826 0.0002 BFGS: 2637 17:02:35 -49.044826 0.0001 BFGS: 2638 17:02:35 -49.044826 0.0000 BFGS: 2639 17:02:35 -49.044826 0.0000 BFGS: 2640 17:02:35 -49.044826 0.0000 BFGS: 2641 17:02:35 -49.044826 0.0000 BFGS: 2642 17:02:35 -49.044826 0.0000 BFGS: 2643 17:02:35 -49.044826 0.0000 BFGS: 2644 17:02:35 -49.044826 0.0000 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