element(s): ['O'] AFLOW prototype label: A_oC12_63_cg Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.6235', '0.39411856', '0.73089832', '0.81430905', '0.38555224', '0.48918155'] model name: Sim_LAMMPS_Buckingham_FangKeltyHe_2014_LaO__SM_576027677976_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O'] representative atom coordinates = [[0. 0.81430905 0.25 ] [0.38555224 0.48918155 0.25 ]] spacegroup = 63 cell = [[9.6235, 0, 0], [0, 3.7928, 0], [0, 0, 7.0338]] ========================================= Step Time Energy fmax BFGS: 0 09:38:31 -270.413750 19.851918 BFGS: 1 09:38:31 -279.053566 18.579033 BFGS: 2 09:38:31 -285.347356 17.421837 BFGS: 3 09:38:31 -290.860557 16.987327 BFGS: 4 09:38:31 -295.387323 16.612281 BFGS: 5 09:38:31 -299.390912 16.260425 BFGS: 6 09:38:31 -302.849088 15.351510 BFGS: 7 09:38:31 -306.104346 14.939162 BFGS: 8 09:38:31 -308.594231 14.557399 BFGS: 9 09:38:31 -310.523120 14.206928 BFGS: 10 09:38:31 -312.028873 13.885504 BFGS: 11 09:38:31 -313.206940 13.590011 BFGS: 12 09:38:31 -314.128546 13.317385 BFGS: 13 09:38:31 -314.846748 13.063619 BFGS: 14 09:38:31 -315.399294 12.826482 BFGS: 15 09:38:31 -315.814256 12.603605 BFGS: 16 09:38:31 -316.118457 12.393020 BFGS: 17 09:38:31 -316.323508 12.193706 BFGS: 18 09:38:31 -316.453564 12.002863 BFGS: 19 09:38:31 -316.515758 11.900958 BFGS: 20 09:38:31 -316.519326 11.796280 BFGS: 21 09:38:31 -316.467195 11.687717 BFGS: 22 09:38:31 -316.375655 11.574072 BFGS: 23 09:38:31 -316.245238 11.457251 BFGS: 24 09:38:31 -316.080495 11.337920 BFGS: 25 09:38:31 -315.885214 11.216646 BFGS: 26 09:38:31 -315.660965 11.657524 BFGS: 27 09:38:31 -315.295551 10.964365 BFGS: 28 09:38:31 -315.134556 10.844756 BFGS: 29 09:38:31 -314.932606 10.722916 BFGS: 30 09:38:31 -314.697260 10.599162 BFGS: 31 09:38:31 -314.431426 10.474204 BFGS: 32 09:38:31 -314.137927 10.348683 BFGS: 33 09:38:31 -313.821123 10.222590 BFGS: 34 09:38:31 -313.482865 10.096413 BFGS: 35 09:38:31 -313.125376 9.970395 BFGS: 36 09:38:31 -312.750521 9.844757 BFGS: 37 09:38:31 -312.360019 9.719662 BFGS: 38 09:38:31 -311.954740 10.020979 BFGS: 39 09:38:31 -311.449927 9.468621 BFGS: 40 09:38:31 -311.085652 9.348793 BFGS: 41 09:38:31 -310.701817 9.228945 BFGS: 42 09:38:31 -310.299487 9.109426 BFGS: 43 09:38:31 -309.880018 9.403551 BFGS: 44 09:38:31 -309.356192 8.869213 BFGS: 45 09:38:31 -308.972213 8.754220 BFGS: 46 09:38:31 -308.563687 8.639385 BFGS: 47 09:38:31 -308.136347 8.928375 BFGS: 48 09:38:31 -307.598261 8.408056 BFGS: 49 09:38:31 -307.202670 8.297272 BFGS: 50 09:38:31 -306.782675 8.186626 BFGS: 51 09:38:31 -306.338853 8.076413 BFGS: 52 09:38:31 -305.878328 7.966704 BFGS: 53 09:38:31 -305.401144 7.857704 BFGS: 54 09:38:32 -304.909048 7.749552 BFGS: 55 09:38:32 -304.403708 7.642343 BFGS: 56 09:38:32 -303.884091 7.536238 BFGS: 57 09:38:32 -303.356114 7.317816 BFGS: 58 09:38:32 -302.858097 7.215027 BFGS: 59 09:38:32 -302.349233 7.113298 BFGS: 60 09:38:32 -301.830646 7.012673 BFGS: 61 09:38:32 -301.303336 6.913193 BFGS: 62 09:38:32 -300.768224 6.814884 BFGS: 63 09:38:32 -300.226089 6.717768 BFGS: 64 09:38:32 -299.675165 6.622300 BFGS: 65 09:38:32 -299.121178 6.640151 BFGS: 66 09:38:32 -298.508291 6.432745 BFGS: 67 09:38:32 -297.946169 6.340640 BFGS: 68 09:38:32 -297.376525 6.249640 BFGS: 69 09:38:32 -296.798002 6.271366 BFGS: 70 09:38:32 -296.152058 6.069517 BFGS: 71 09:38:32 -295.576134 6.093207 BFGS: 72 09:38:32 -294.903851 5.894030 BFGS: 73 09:38:32 -294.336581 5.809684 BFGS: 74 09:38:32 -293.754692 5.726126 BFGS: 75 09:38:32 -293.161754 5.643445 BFGS: 76 09:38:32 -292.559243 5.561808 BFGS: 77 09:38:32 -291.950383 5.481283 BFGS: 78 09:38:32 -291.338372 5.401586 BFGS: 79 09:38:32 -290.723194 5.322949 BFGS: 80 09:38:32 -290.105951 5.245377 BFGS: 81 09:38:32 -289.487505 5.168877 BFGS: 82 09:38:32 -288.867063 4.868665 BFGS: 83 09:38:32 -288.422394 4.798700 BFGS: 84 09:38:32 -287.950711 4.729206 BFGS: 85 09:38:32 -287.461798 4.660006 BFGS: 86 09:38:32 -286.954644 4.591726 BFGS: 87 09:38:32 -286.437305 4.523742 BFGS: 88 09:38:32 -285.909822 4.456474 BFGS: 89 09:38:32 -285.374268 4.389964 BFGS: 90 09:38:32 -284.832250 4.324249 BFGS: 91 09:38:32 -284.285229 4.259350 BFGS: 92 09:38:32 -283.734339 4.195282 BFGS: 93 09:38:32 -283.180501 4.132057 BFGS: 94 09:38:32 -282.623309 4.070018 BFGS: 95 09:38:32 -282.064821 4.008740 BFGS: 96 09:38:32 -281.506572 3.948055 BFGS: 97 09:38:32 -280.947956 3.888211 BFGS: 98 09:38:32 -280.389374 3.829201 BFGS: 99 09:38:32 -279.831128 3.771023 BFGS: 100 09:38:32 -279.273567 3.713665 BFGS: 101 09:38:32 -278.716929 3.657119 BFGS: 102 09:38:32 -278.161428 3.601375 BFGS: 103 09:38:32 -277.607297 3.546421 BFGS: 104 09:38:32 -277.054032 3.492381 BFGS: 105 09:38:32 -276.502994 3.438978 BFGS: 106 09:38:32 -275.953747 3.386336 BFGS: 107 09:38:32 -275.403930 3.334908 BFGS: 108 09:38:32 -274.858586 3.283748 BFGS: 109 09:38:32 -274.315304 3.233314 BFGS: 110 09:38:32 -273.774176 3.183592 BFGS: 111 09:38:32 -273.234020 3.134824 BFGS: 112 09:38:32 -272.697414 3.086499 BFGS: 113 09:38:32 -272.163092 3.038853 BFGS: 114 09:38:32 -271.631133 2.991875 BFGS: 115 09:38:32 -271.101510 2.945557 BFGS: 116 09:38:32 -270.574343 2.899883 BFGS: 117 09:38:32 -270.049591 2.854846 BFGS: 118 09:38:32 -269.527309 2.810434 BFGS: 119 09:38:32 -269.007509 2.766638 BFGS: 120 09:38:32 -268.490179 2.723448 BFGS: 121 09:38:32 -267.975388 2.680850 BFGS: 122 09:38:32 -267.463108 2.638836 BFGS: 123 09:38:32 -266.953349 2.597398 BFGS: 124 09:38:32 -266.446138 2.556523 BFGS: 125 09:38:32 -265.941469 2.516203 BFGS: 126 09:38:32 -265.439330 2.476429 BFGS: 127 09:38:32 -264.939725 2.437193 BFGS: 128 09:38:32 -264.442684 2.398481 BFGS: 129 09:38:32 -263.948151 2.360290 BFGS: 130 09:38:32 -263.456175 2.322606 BFGS: 131 09:38:32 -262.966718 2.285423 BFGS: 132 09:38:32 -262.477395 2.248742 BFGS: 133 09:38:32 -261.991640 2.212534 BFGS: 134 09:38:33 -261.509561 2.176795 BFGS: 135 09:38:33 -261.029990 2.141524 BFGS: 136 09:38:33 -260.552939 2.106711 BFGS: 137 09:38:33 -260.078377 2.072350 BFGS: 138 09:38:33 -259.606299 2.038433 BFGS: 139 09:38:33 -259.136687 2.004952 BFGS: 140 09:38:33 -258.667728 1.971900 BFGS: 141 09:38:33 -258.202826 1.939267 BFGS: 142 09:38:33 -257.740357 1.907050 BFGS: 143 09:38:33 -257.280333 1.875240 BFGS: 144 09:38:33 -256.822724 1.843831 BFGS: 145 09:38:33 -256.367502 1.812817 BFGS: 146 09:38:33 -255.914674 1.782191 BFGS: 147 09:38:33 -255.463936 1.604137 BFGS: 148 09:38:33 -255.096038 1.575430 BFGS: 149 09:38:33 -254.724463 1.546971 BFGS: 150 09:38:33 -254.349922 1.518774 BFGS: 151 09:38:33 -253.973069 1.490847 BFGS: 152 09:38:33 -253.594411 1.463198 BFGS: 153 09:38:33 -253.214406 1.435832 BFGS: 154 09:38:33 -252.833451 1.408751 BFGS: 155 09:38:33 -252.451862 1.381958 BFGS: 156 09:38:33 -252.069951 1.355454 BFGS: 157 09:38:33 -251.687945 1.329240 BFGS: 158 09:38:33 -251.306073 1.303314 BFGS: 159 09:38:33 -250.924524 1.277677 BFGS: 160 09:38:33 -250.543451 1.252327 BFGS: 161 09:38:33 -250.158199 1.227560 BFGS: 162 09:38:34 -249.776082 1.203116 BFGS: 163 09:38:34 -249.397268 1.178609 BFGS: 164 09:38:34 -249.019417 1.154384 BFGS: 165 09:38:34 -248.642628 1.130436 BFGS: 166 09:38:34 -248.266980 1.106762 BFGS: 167 09:38:34 -247.892547 1.083361 BFGS: 168 09:38:34 -247.519394 1.060228 BFGS: 169 09:38:34 -247.147543 1.037368 BFGS: 170 09:38:34 -246.777093 1.014769 BFGS: 171 09:38:34 -246.407804 0.910894 BFGS: 172 09:38:34 -246.081361 0.888883 BFGS: 173 09:38:34 -245.754633 0.867111 BFGS: 174 09:38:34 -245.427885 0.845576 BFGS: 175 09:38:34 -245.101331 0.824280 BFGS: 176 09:38:34 -244.775131 0.803223 BFGS: 177 09:38:34 -244.449459 0.782408 BFGS: 178 09:38:34 -244.124470 0.761831 BFGS: 179 09:38:34 -243.800288 0.741493 BFGS: 180 09:38:34 -243.477029 0.721394 BFGS: 181 09:38:34 -243.154790 0.701533 BFGS: 182 09:38:34 -242.833699 0.681908 BFGS: 183 09:38:34 -242.513806 0.662522 BFGS: 184 09:38:34 -242.195221 0.643369 BFGS: 185 09:38:34 -241.878008 0.624452 BFGS: 186 09:38:34 -241.562233 0.605769 BFGS: 187 09:38:34 -241.244356 0.587827 BFGS: 188 09:38:34 -240.931635 0.569612 BFGS: 189 09:38:34 -240.620566 0.551625 BFGS: 190 09:38:34 -240.311190 0.533869 BFGS: 191 09:38:34 -240.003565 0.516341 BFGS: 192 09:38:34 -239.697764 0.499041 BFGS: 193 09:38:34 -239.393823 0.481969 BFGS: 194 09:38:34 -239.091821 0.465123 BFGS: 195 09:38:34 -238.791797 0.448503 BFGS: 196 09:38:34 -238.493815 0.432108 BFGS: 197 09:38:34 -238.197947 0.415937 BFGS: 198 09:38:34 -237.904256 0.399988 BFGS: 199 09:38:35 -237.612800 0.386056 BFGS: 200 09:38:35 -237.323662 0.385260 BFGS: 201 09:38:35 -237.038727 0.384902 BFGS: 202 09:38:35 -236.754569 0.383763 BFGS: 203 09:38:35 -236.472977 0.382458 BFGS: 204 09:38:35 -236.194024 0.380976 BFGS: 205 09:38:35 -235.917804 0.379313 BFGS: 206 09:38:35 -235.644443 0.377468 BFGS: 207 09:38:35 -235.374066 0.375433 BFGS: 208 09:38:35 -235.106793 0.373200 BFGS: 209 09:38:35 -234.842768 0.370764 BFGS: 210 09:38:35 -234.582161 0.368118 BFGS: 211 09:38:35 -234.325160 0.365254 BFGS: 212 09:38:35 -234.071953 0.362161 BFGS: 213 09:38:35 -233.822779 0.358829 BFGS: 214 09:38:35 -233.577902 0.355248 BFGS: 215 09:38:35 -233.337614 0.351399 BFGS: 216 09:38:35 -233.102243 0.347270 BFGS: 217 09:38:35 -232.872197 0.342841 BFGS: 218 09:38:35 -232.647925 0.338090 BFGS: 219 09:38:35 -232.429944 0.332991 BFGS: 220 09:38:35 -232.218876 0.327516 BFGS: 221 09:38:35 -232.015422 0.321624 BFGS: 222 09:38:35 -231.820449 0.315276 BFGS: 223 09:38:35 -231.634914 0.308417 BFGS: 224 09:38:35 -231.460001 0.300988 BFGS: 225 09:38:35 -231.297060 0.292913 BFGS: 226 09:38:35 -231.147699 0.284102 BFGS: 227 09:38:35 -231.013810 0.274451 BFGS: 228 09:38:35 -230.897632 0.263826 BFGS: 229 09:38:35 -230.801894 0.252063 BFGS: 230 09:38:36 -230.730012 0.238945 BFGS: 231 09:38:36 -230.686496 0.224184 BFGS: 232 09:38:36 -230.677645 0.207349 BFGS: 233 09:38:36 -230.711479 0.188675 BFGS: 234 09:38:36 -230.789960 0.169463 BFGS: 235 09:38:36 -230.915372 0.149539 BFGS: 236 09:38:36 -231.091921 0.128685 BFGS: 237 09:38:36 -231.327144 0.106590 BFGS: 238 09:38:36 -231.635143 0.082774 BFGS: 239 09:38:36 -232.045760 0.062501 BFGS: 240 09:38:36 -232.644210 0.047321 BFGS: 241 09:38:36 -233.077932 0.040956 BFGS: 242 09:38:36 -233.356035 0.031093 BFGS: 243 09:38:36 -233.549022 0.027011 BFGS: 244 09:38:36 -233.658773 0.032331 BFGS: 245 09:38:36 -233.643276 0.031956 BFGS: 246 09:38:36 -233.608455 0.029259 BFGS: 247 09:38:36 -233.603266 0.026052 BFGS: 248 09:38:36 -233.665044 0.035994 BFGS: 249 09:38:36 -233.808777 0.043013 BFGS: 250 09:38:36 -233.957683 0.041666 BFGS: 251 09:38:36 -234.029182 0.035873 BFGS: 252 09:38:36 -234.070903 0.028228 BFGS: 253 09:38:36 -234.114607 0.015591 BFGS: 254 09:38:36 -234.143402 0.012960 BFGS: 255 09:38:36 -234.143708 0.013398 BFGS: 256 09:38:36 -234.133579 0.013623 BFGS: 257 09:38:37 -234.126186 0.013663 BFGS: 258 09:38:37 -234.121059 0.013724 BFGS: 259 09:38:37 -234.123107 0.013855 BFGS: 260 09:38:37 -234.134020 0.020794 BFGS: 261 09:38:37 -234.153522 0.027164 BFGS: 262 09:38:37 -234.187573 0.033185 BFGS: 263 09:38:37 -234.251484 0.039811 BFGS: 264 09:38:37 -234.334359 0.045051 BFGS: 265 09:38:37 -234.403992 0.047913 BFGS: 266 09:38:37 -234.465560 0.049590 BFGS: 267 09:38:37 -234.521570 0.052093 BFGS: 268 09:38:37 -234.573275 0.053817 BFGS: 269 09:38:37 -234.621327 0.054805 BFGS: 270 09:38:37 -234.666123 0.055183 BFGS: 271 09:38:37 -234.707920 0.055032 BFGS: 272 09:38:37 -234.746757 0.054399 BFGS: 273 09:38:37 -234.782742 0.053316 BFGS: 274 09:38:37 -234.815876 0.051800 BFGS: 275 09:38:37 -234.846044 0.049852 BFGS: 276 09:38:37 -234.873128 0.047462 BFGS: 277 09:38:37 -234.896935 0.044613 BFGS: 278 09:38:37 -234.917177 0.041272 BFGS: 279 09:38:37 -234.933527 0.037386 BFGS: 280 09:38:37 -234.945469 0.032879 BFGS: 281 09:38:37 -234.952236 0.027637 BFGS: 282 09:38:37 -234.952592 0.021453 BFGS: 283 09:38:37 -234.943931 0.013873 BFGS: 284 09:38:37 -234.921191 0.004763 BFGS: 285 09:38:37 -234.908372 0.002328 BFGS: 286 09:38:37 -234.893010 0.000890 BFGS: 287 09:38:37 -234.893960 0.000170 BFGS: 288 09:38:37 -234.894545 0.000015 BFGS: 289 09:38:37 -234.894541 0.000007 BFGS: 290 09:38:37 -234.894529 0.000001 BFGS: 291 09:38:37 -234.894528 0.000000 BFGS: 292 09:38:37 -234.894528 0.000000 BFGS: 293 09:38:37 -234.894528 0.000000 BFGS: 294 09:38:37 -234.894530 0.000000 BFGS: 295 09:38:37 -234.894529 0.000000 BFGS: 296 09:38:37 -234.894529 0.000000 BFGS: 297 09:38:37 -234.894529 0.000000 BFGS: 298 09:38:37 -234.894527 0.000000 BFGS: 299 09:38:38 -234.894528 0.000000 BFGS: 300 09:38:38 -234.894529 0.000000 BFGS: 301 09:38:38 -234.894532 0.000000 BFGS: 302 09:38:38 -234.894529 0.000000 BFGS: 303 09:38:38 -234.894522 0.000000 BFGS: 304 09:38:38 -234.894526 0.000000 BFGS: 305 09:38:38 -234.894531 0.000000 BFGS: 306 09:38:38 -234.894529 0.000000 BFGS: 307 09:38:38 -234.894529 0.000000 BFGS: 308 09:38:38 -234.894529 0.000000 BFGS: 309 09:38:38 -234.894529 0.000000 BFGS: 310 09:38:38 -234.894529 0.000000 BFGS: 311 09:38:38 -234.894535 0.000000 BFGS: 312 09:38:38 -234.894529 0.000000 BFGS: 313 09:38:38 -234.894522 0.000000 BFGS: 314 09:38:38 -234.894527 0.000000 BFGS: 315 09:38:38 -234.894529 0.000000 BFGS: 316 09:38:38 -234.894528 0.000000 BFGS: 317 09:38:38 -234.894529 0.000000 BFGS: 318 09:38:38 -234.894544 0.000001 BFGS: 319 09:38:38 -234.894529 0.000000 BFGS: 320 09:38:38 -234.894524 0.000000 BFGS: 321 09:38:38 -234.894527 0.000000 BFGS: 322 09:38:38 -234.894532 0.000000 BFGS: 323 09:38:38 -234.894529 0.000000 BFGS: 324 09:38:38 -234.894529 0.000000 BFGS: 325 09:38:38 -234.894529 0.000000 BFGS: 326 09:38:38 -234.894529 0.000000 BFGS: 327 09:38:38 -234.894529 0.000000 BFGS: 328 09:38:38 -234.894532 0.000000 BFGS: 329 09:38:38 -234.894529 0.000000 BFGS: 330 09:38:38 -234.894527 0.000000 BFGS: 331 09:38:38 -234.894528 0.000000 BFGS: 332 09:38:38 -234.894529 0.000000 BFGS: 333 09:38:38 -234.894529 0.000000 BFGS: 334 09:38:39 -234.894529 0.000000 BFGS: 335 09:38:39 -234.894532 0.000000 BFGS: 336 09:38:39 -234.894529 0.000000 BFGS: 337 09:38:39 -234.894523 0.000000 BFGS: 338 09:38:39 -234.894527 0.000000 BFGS: 339 09:38:39 -234.894529 0.000000 BFGS: 340 09:38:39 -234.894528 0.000000 BFGS: 341 09:38:39 -234.894529 0.000000 BFGS: 342 09:38:39 -234.894532 0.000000 BFGS: 343 09:38:39 -234.894529 0.000000 BFGS: 344 09:38:39 -234.894525 0.000000 BFGS: 345 09:38:39 -234.894528 0.000000 BFGS: 346 09:38:39 -234.894529 0.000000 BFGS: 347 09:38:39 -234.894529 0.000000 BFGS: 348 09:38:39 -234.894529 0.000000 BFGS: 349 09:38:39 -234.894529 0.000000 BFGS: 350 09:38:39 -234.894527 0.000000 BFGS: 351 09:38:39 -234.894528 0.000000 BFGS: 352 09:38:39 -234.894530 0.000000 BFGS: 353 09:38:39 -234.894529 0.000000 BFGS: 354 09:38:39 -234.894529 0.000000 BFGS: 355 09:38:39 -234.894528 0.000000 BFGS: 356 09:38:39 -234.894529 0.000000 BFGS: 357 09:38:39 -234.894529 0.000000 BFGS: 358 09:38:39 -234.894529 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-234.894529 0.000000 BFGS: 9915 09:44:07 -234.894529 0.000000 BFGS: 9916 09:44:07 -234.894528 0.000000 BFGS: 9917 09:44:07 -234.894529 0.000000 BFGS: 9918 09:44:07 -234.894529 0.000000 BFGS: 9919 09:44:07 -234.894529 0.000000 BFGS: 9920 09:44:07 -234.894529 0.000000 BFGS: 9921 09:44:07 -234.894529 0.000000 BFGS: 9922 09:44:07 -234.894529 0.000000 BFGS: 9923 09:44:07 -234.894529 0.000000 BFGS: 9924 09:44:07 -234.894529 0.000000 BFGS: 9925 09:44:07 -234.894528 0.000000 BFGS: 9926 09:44:07 -234.894529 0.000000 BFGS: 9927 09:44:07 -234.894529 0.000000 BFGS: 9928 09:44:07 -234.894529 0.000000 BFGS: 9929 09:44:07 -234.894529 0.000000 BFGS: 9930 09:44:07 -234.894529 0.000000 BFGS: 9931 09:44:07 -234.894529 0.000000 BFGS: 9932 09:44:07 -234.894529 0.000000 BFGS: 9933 09:44:07 -234.894529 0.000000 BFGS: 9934 09:44:07 -234.894529 0.000000 BFGS: 9935 09:44:07 -234.894529 0.000000 BFGS: 9936 09:44:07 -234.894529 0.000000 BFGS: 9937 09:44:07 -234.894529 0.000000 BFGS: 9938 09:44:08 -234.894529 0.000000 BFGS: 9939 09:44:08 -234.894529 0.000000 BFGS: 9940 09:44:08 -234.894529 0.000000 BFGS: 9941 09:44:08 -234.894529 0.000000 BFGS: 9942 09:44:08 -234.894529 0.000000 BFGS: 9943 09:44:08 -234.894529 0.000000 BFGS: 9944 09:44:08 -234.894529 0.000000 BFGS: 9945 09:44:08 -234.894529 0.000000 BFGS: 9946 09:44:08 -234.894529 0.000000 BFGS: 9947 09:44:08 -234.894529 0.000000 BFGS: 9948 09:44:08 -234.894529 0.000000 BFGS: 9949 09:44:08 -234.894529 0.000000 BFGS: 9950 09:44:08 -234.894529 0.000000 BFGS: 9951 09:44:08 -234.894529 0.000000 BFGS: 9952 09:44:08 -234.894529 0.000000 BFGS: 9953 09:44:08 -234.894529 0.000000 BFGS: 9954 09:44:08 -234.894529 0.000000 BFGS: 9955 09:44:08 -234.894529 0.000000 BFGS: 9956 09:44:08 -234.894529 0.000000 BFGS: 9957 09:44:08 -234.894529 0.000000 BFGS: 9958 09:44:08 -234.894529 0.000000 BFGS: 9959 09:44:08 -234.894529 0.000000 BFGS: 9960 09:44:08 -234.894529 0.000000 BFGS: 9961 09:44:08 -234.894529 0.000000 BFGS: 9962 09:44:08 -234.894529 0.000000 BFGS: 9963 09:44:08 -234.894529 0.000000 BFGS: 9964 09:44:08 -234.894529 0.000000 BFGS: 9965 09:44:08 -234.894529 0.000000 BFGS: 9966 09:44:08 -234.894528 0.000000 BFGS: 9967 09:44:08 -234.894529 0.000000 BFGS: 9968 09:44:08 -234.894529 0.000000 BFGS: 9969 09:44:08 -234.894529 0.000000 BFGS: 9970 09:44:08 -234.894528 0.000000 BFGS: 9971 09:44:08 -234.894529 0.000000 BFGS: 9972 09:44:08 -234.894529 0.000000 BFGS: 9973 09:44:08 -234.894529 0.000000 BFGS: 9974 09:44:08 -234.894529 0.000000 BFGS: 9975 09:44:08 -234.894529 0.000000 BFGS: 9976 09:44:08 -234.894529 0.000000 BFGS: 9977 09:44:08 -234.894529 0.000000 BFGS: 9978 09:44:08 -234.894529 0.000000 BFGS: 9979 09:44:08 -234.894529 0.000000 BFGS: 9980 09:44:08 -234.894529 0.000000 BFGS: 9981 09:44:08 -234.894529 0.000000 BFGS: 9982 09:44:08 -234.894529 0.000000 BFGS: 9983 09:44:08 -234.894529 0.000000 BFGS: 9984 09:44:08 -234.894529 0.000000 BFGS: 9985 09:44:08 -234.894529 0.000000 BFGS: 9986 09:44:08 -234.894529 0.000000 BFGS: 9987 09:44:08 -234.894529 0.000000 BFGS: 9988 09:44:08 -234.894529 0.000000 BFGS: 9989 09:44:08 -234.894529 0.000000 BFGS: 9990 09:44:08 -234.894529 0.000000 BFGS: 9991 09:44:08 -234.894529 0.000000 BFGS: 9992 09:44:08 -234.894529 0.000000 BFGS: 9993 09:44:08 -234.894529 0.000000 BFGS: 9994 09:44:08 -234.894529 0.000000 BFGS: 9995 09:44:08 -234.894529 0.000000 BFGS: 9996 09:44:08 -234.894529 0.000000 BFGS: 9997 09:44:08 -234.894529 0.000000 BFGS: 9998 09:44:08 -234.894529 0.000000 BFGS: 9999 09:44:08 -234.894529 0.000000 BFGS: 10000 09:44:08 -234.894529 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 6.529539262296597e-08 eV/Angstrom Maximum stress component: 1.7021097635808506e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.00000000e+00 7.49999997e-01 2.50000000e-01] [2.45026738e-35 2.50000003e-01 7.50000000e-01] [5.00000000e-01 2.49999997e-01 2.50000000e-01] [5.00000000e-01 7.50000003e-01 7.50000000e-01] [3.33333333e-01 7.49999996e-01 2.50000000e-01] [6.66666667e-01 2.50000004e-01 7.50000000e-01] [6.66666667e-01 7.49999996e-01 2.50000000e-01] [3.33333333e-01 2.50000004e-01 7.50000000e-01] [8.33333333e-01 2.49999996e-01 2.50000000e-01] [1.66666667e-01 7.50000004e-01 7.50000000e-01] [1.66666667e-01 2.49999996e-01 2.50000000e-01] [8.33333333e-01 7.50000004e-01 7.50000000e-01]] cellpar = Cell([[16.080822536185245, 2.695004509539154e-35, 0.0], [-4.393540069994945e-36, 7.5817420124323585, 0.0], [0.0, 0.0, 7.581742007575792]]) forces = [[ 4.60576640e-45 -7.94797181e-09 -6.27147000e-24] [-4.60576640e-45 7.94797181e-09 6.27147000e-24] [ 4.60576640e-45 -7.94797181e-09 -6.27147000e-24] [-4.60576640e-45 7.94797181e-09 6.27147000e-24] [-6.52953926e-08 6.10598261e-11 -6.27147000e-24] [ 6.52953926e-08 -6.10598261e-11 6.27147000e-24] [ 6.52953926e-08 6.10598261e-11 -1.25429400e-23] [-6.52953926e-08 -6.10598261e-11 1.25429400e-23] [-6.52953926e-08 6.10598261e-11 -6.27147000e-24] [ 6.52953926e-08 -6.10598261e-11 6.27147000e-24] [ 6.52953926e-08 6.10598261e-11 -6.27147000e-24] [-6.52953926e-08 -6.10598261e-11 6.27147000e-24]] stress = [ 1.95666624e-11 9.49791848e-10 -1.70210976e-09 0.00000000e+00 0.00000000e+00 2.52745369e-35] energy per atom = -19.57454408019925 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC12_63_cg, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.