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_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_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 15:35:20 1233.941310 703.317788 BFGS: 1 15:35:20 890.383124 458.726805 BFGS: 2 15:35:20 844.259053 451.357131 BFGS: 3 15:35:20 802.813809 425.314549 BFGS: 4 15:35:20 772.925774 406.144874 BFGS: 5 15:35:20 747.438543 390.408108 BFGS: 6 15:35:20 725.176060 376.941544 BFGS: 7 15:35:20 704.793325 364.798463 BFGS: 8 15:35:20 685.664908 353.533508 BFGS: 9 15:35:20 667.474539 342.922231 BFGS: 10 15:35:20 650.826823 333.288908 BFGS: 11 15:35:20 635.821740 324.667590 BFGS: 12 15:35:20 622.126798 316.851390 BFGS: 13 15:35:20 609.499947 309.687280 BFGS: 14 15:35:20 597.760603 303.063513 BFGS: 15 15:35:20 586.778073 296.898356 BFGS: 16 15:35:20 576.447706 291.126385 BFGS: 17 15:35:20 566.682138 285.693623 BFGS: 18 15:35:20 557.410867 280.558805 BFGS: 19 15:35:20 548.577478 275.686466 BFGS: 20 15:35:20 540.135157 271.047589 BFGS: 21 15:35:20 532.049605 266.621103 BFGS: 22 15:35:20 524.284841 262.385231 BFGS: 23 15:35:20 516.810404 258.321276 BFGS: 24 15:35:20 509.600294 254.411845 BFGS: 25 15:35:20 502.638396 250.649106 BFGS: 26 15:35:20 495.904139 247.019909 BFGS: 27 15:35:20 489.381723 243.514562 BFGS: 28 15:35:20 483.058616 240.125676 BFGS: 29 15:35:20 476.920223 236.844010 BFGS: 30 15:35:21 470.953544 233.663055 BFGS: 31 15:35:21 465.147677 230.575698 BFGS: 32 15:35:21 459.492702 227.576445 BFGS: 33 15:35:21 453.979102 224.658949 BFGS: 34 15:35:21 448.598339 221.817604 BFGS: 35 15:35:21 443.342722 219.047436 BFGS: 36 15:35:21 438.205290 216.344002 BFGS: 37 15:35:21 433.179716 213.703304 BFGS: 38 15:35:21 428.260231 211.121727 BFGS: 39 15:35:21 423.441551 208.596051 BFGS: 40 15:35:21 418.719104 206.123912 BFGS: 41 15:35:21 414.088353 203.702390 BFGS: 42 15:35:21 409.545134 201.328832 BFGS: 43 15:35:21 405.085593 199.000815 BFGS: 44 15:35:21 400.706318 196.716554 BFGS: 45 15:35:21 396.403923 194.474113 BFGS: 46 15:35:21 392.182580 192.277077 BFGS: 47 15:35:21 388.043259 190.126282 BFGS: 48 15:35:21 383.982259 188.019146 BFGS: 49 15:35:21 379.996093 185.953443 BFGS: 50 15:35:21 376.081556 183.927640 BFGS: 51 15:35:21 372.237172 181.941195 BFGS: 52 15:35:21 368.462601 179.993021 BFGS: 53 15:35:21 364.754901 178.081354 BFGS: 54 15:35:21 361.111360 176.204699 BFGS: 55 15:35:21 357.529579 174.362544 BFGS: 56 15:35:21 354.010658 172.555265 BFGS: 57 15:35:21 350.552315 170.781457 BFGS: 58 15:35:21 347.152154 169.039332 BFGS: 59 15:35:21 343.808010 167.327380 BFGS: 60 15:35:21 340.517866 165.644217 BFGS: 61 15:35:21 337.279846 163.988665 BFGS: 62 15:35:21 334.095146 162.361662 BFGS: 63 15:35:21 330.961868 160.761924 BFGS: 64 15:35:21 327.878233 159.188265 BFGS: 65 15:35:21 324.842570 157.639581 BFGS: 66 15:35:21 321.853307 156.114841 BFGS: 67 15:35:21 318.908957 154.613082 BFGS: 68 15:35:21 316.008095 153.133831 BFGS: 69 15:35:21 313.149569 151.677159 BFGS: 70 15:35:21 310.332043 150.241872 BFGS: 71 15:35:21 307.554618 148.827308 BFGS: 72 15:35:21 304.821540 147.436693 BFGS: 73 15:35:21 302.132208 146.069637 BFGS: 74 15:35:21 299.485087 144.725011 BFGS: 75 15:35:21 296.878743 143.401782 BFGS: 76 15:35:21 294.311830 142.098995 BFGS: 77 15:35:21 291.783077 140.815763 BFGS: 78 15:35:21 289.291288 139.551258 BFGS: 79 15:35:21 286.835322 138.304707 BFGS: 80 15:35:21 284.414441 137.075732 BFGS: 81 15:35:21 282.029740 135.865169 BFGS: 82 15:35:21 279.680043 134.673506 BFGS: 83 15:35:21 277.364614 133.499487 BFGS: 84 15:35:21 275.082385 132.342429 BFGS: 85 15:35:21 272.834358 131.203769 BFGS: 86 15:35:21 270.619587 130.082971 BFGS: 87 15:35:21 268.437029 128.979271 BFGS: 88 15:35:21 266.285667 127.891838 BFGS: 89 15:35:21 264.164536 126.819910 BFGS: 90 15:35:21 262.072696 125.762832 BFGS: 91 15:35:21 260.009229 124.719989 BFGS: 92 15:35:21 257.973284 123.690721 BFGS: 93 15:35:21 255.964149 122.674652 BFGS: 94 15:35:21 253.981079 121.671235 BFGS: 95 15:35:21 252.023327 120.679878 BFGS: 96 15:35:21 250.090156 119.700025 BFGS: 97 15:35:21 248.181440 118.731532 BFGS: 98 15:35:21 246.296829 117.774090 BFGS: 99 15:35:21 244.435622 116.827193 BFGS: 100 15:35:21 242.597207 115.890769 BFGS: 101 15:35:21 240.781049 114.964894 BFGS: 102 15:35:22 238.988187 114.049951 BFGS: 103 15:35:22 237.217920 113.145381 BFGS: 104 15:35:22 235.469578 112.250656 BFGS: 105 15:35:22 233.742518 111.365273 BFGS: 106 15:35:22 232.036059 110.488772 BFGS: 107 15:35:22 230.350902 109.621535 BFGS: 108 15:35:22 228.686402 108.763078 BFGS: 109 15:35:22 227.041935 107.912940 BFGS: 110 15:35:22 225.416907 107.070676 BFGS: 111 15:35:22 223.810745 106.235861 BFGS: 112 15:35:22 222.222900 105.408082 BFGS: 113 15:35:22 220.652843 104.586944 BFGS: 114 15:35:22 219.100064 103.772060 BFGS: 115 15:35:22 217.564071 102.963058 BFGS: 116 15:35:22 216.044390 102.159575 BFGS: 117 15:35:22 214.540563 101.361257 BFGS: 118 15:35:22 213.052146 100.567760 BFGS: 119 15:35:22 211.578711 99.778746 BFGS: 120 15:35:22 210.119842 98.993880 BFGS: 121 15:35:22 208.675092 98.211517 BFGS: 122 15:35:22 207.244115 97.433137 BFGS: 123 15:35:22 205.826538 96.658395 BFGS: 124 15:35:22 204.422002 95.886954 BFGS: 125 15:35:22 203.030150 95.118485 BFGS: 126 15:35:22 201.650640 94.352666 BFGS: 127 15:35:22 200.283133 93.589180 BFGS: 128 15:35:22 198.927299 92.827719 BFGS: 129 15:35:22 197.582815 92.067976 BFGS: 130 15:35:22 196.249366 91.309655 BFGS: 131 15:35:22 194.926636 90.552462 BFGS: 132 15:35:22 193.614325 89.796123 BFGS: 133 15:35:22 192.312136 89.040351 BFGS: 134 15:35:22 191.019777 88.284862 BFGS: 135 15:35:22 189.736960 87.529377 BFGS: 136 15:35:22 188.463373 86.773633 BFGS: 137 15:35:22 187.198640 86.017592 BFGS: 138 15:35:22 185.942546 85.261123 BFGS: 139 15:35:22 184.694823 84.503943 BFGS: 140 15:35:22 183.455205 83.745771 BFGS: 141 15:35:22 182.223427 82.986335 BFGS: 142 15:35:22 180.999225 82.225371 BFGS: 143 15:35:22 179.782335 81.462896 BFGS: 144 15:35:22 178.572448 80.698909 BFGS: 145 15:35:22 177.369278 79.932802 BFGS: 146 15:35:22 176.172560 79.164327 BFGS: 147 15:35:22 174.982032 78.393246 BFGS: 148 15:35:22 173.797427 77.619331 BFGS: 149 15:35:22 172.618476 76.842366 BFGS: 150 15:35:22 171.444900 76.062145 BFGS: 151 15:35:22 170.276290 75.278612 BFGS: 152 15:35:22 169.112284 74.491735 BFGS: 153 15:35:22 167.952608 73.701342 BFGS: 154 15:35:22 166.796982 72.907278 BFGS: 155 15:35:22 165.645119 72.109406 BFGS: 156 15:35:22 164.496730 71.307606 BFGS: 157 15:35:22 163.351517 70.501782 BFGS: 158 15:35:22 162.209175 69.691862 BFGS: 159 15:35:22 161.069398 68.877795 BFGS: 160 15:35:22 159.931872 68.059561 BFGS: 161 15:35:22 158.796278 67.237166 BFGS: 162 15:35:22 157.662276 66.410705 BFGS: 163 15:35:22 156.529572 65.580335 BFGS: 164 15:35:22 155.397846 64.746148 BFGS: 165 15:35:22 154.266785 63.908271 BFGS: 166 15:35:22 153.136078 63.066867 BFGS: 167 15:35:22 152.005424 62.222138 BFGS: 168 15:35:22 150.874535 61.374321 BFGS: 169 15:35:22 149.743095 60.523393 BFGS: 170 15:35:22 148.610917 59.670441 BFGS: 171 15:35:22 147.477823 58.815631 BFGS: 172 15:35:22 146.343597 57.959333 BFGS: 173 15:35:22 145.208051 57.101951 BFGS: 174 15:35:22 144.071030 56.243926 BFGS: 175 15:35:22 142.942983 55.393712 BFGS: 176 15:35:22 141.836877 54.561640 BFGS: 177 15:35:22 140.751695 53.747453 BFGS: 178 15:35:22 139.686466 52.950863 BFGS: 179 15:35:22 138.640267 52.171913 BFGS: 180 15:35:22 137.612220 51.410371 BFGS: 181 15:35:22 136.601524 50.665423 BFGS: 182 15:35:22 135.607410 49.936708 BFGS: 183 15:35:22 134.629158 49.223560 BFGS: 184 15:35:22 133.666120 48.525197 BFGS: 185 15:35:22 132.717804 47.842117 BFGS: 186 15:35:22 131.783609 47.173916 BFGS: 187 15:35:22 130.862974 46.520185 BFGS: 188 15:35:22 129.955377 45.880519 BFGS: 189 15:35:22 129.060332 45.254516 BFGS: 190 15:35:22 128.177384 44.641778 BFGS: 191 15:35:22 127.306077 44.041914 BFGS: 192 15:35:22 126.446387 43.454953 BFGS: 193 15:35:22 125.598047 42.880615 BFGS: 194 15:35:22 124.760680 42.318509 BFGS: 195 15:35:22 123.933933 41.768257 BFGS: 196 15:35:22 123.117475 41.229492 BFGS: 197 15:35:22 122.310993 40.701859 BFGS: 198 15:35:22 121.514191 40.185016 BFGS: 199 15:35:22 120.726790 39.678633 BFGS: 200 15:35:22 119.948525 39.182392 BFGS: 201 15:35:22 119.179145 38.695987 BFGS: 202 15:35:22 118.418412 38.219125 BFGS: 203 15:35:22 117.666093 37.751848 BFGS: 204 15:35:22 116.921995 37.292954 BFGS: 205 15:35:22 116.185981 36.842689 BFGS: 206 15:35:22 115.457865 36.400880 BFGS: 207 15:35:22 114.737458 35.967295 BFGS: 208 15:35:22 114.024583 35.541711 BFGS: 209 15:35:22 113.319064 35.123912 BFGS: 210 15:35:22 112.620734 34.713692 BFGS: 211 15:35:22 111.929431 34.310850 BFGS: 212 15:35:22 111.244982 33.914322 BFGS: 213 15:35:22 110.567406 33.524379 BFGS: 214 15:35:22 109.896720 33.141672 BFGS: 215 15:35:22 109.232756 32.766006 BFGS: 216 15:35:22 108.575354 32.397193 BFGS: 217 15:35:22 107.924359 32.035049 BFGS: 218 15:35:22 107.279623 31.679399 BFGS: 219 15:35:22 106.641001 31.330074 BFGS: 220 15:35:22 106.008357 30.986907 BFGS: 221 15:35:22 105.381555 30.649741 BFGS: 222 15:35:22 104.760469 30.318421 BFGS: 223 15:35:22 104.144973 29.992799 BFGS: 224 15:35:22 103.534948 29.672730 BFGS: 225 15:35:22 102.930280 29.358074 BFGS: 226 15:35:22 102.330856 29.048725 BFGS: 227 15:35:22 101.736528 28.746046 BFGS: 228 15:35:22 101.147322 28.448480 BFGS: 229 15:35:22 100.563136 28.155902 BFGS: 230 15:35:22 99.983870 27.868189 BFGS: 231 15:35:22 99.409426 27.585222 BFGS: 232 15:35:22 98.839713 27.306887 BFGS: 233 15:35:22 98.274639 27.033071 BFGS: 234 15:35:22 97.714117 26.763667 BFGS: 235 15:35:22 97.158064 26.498567 BFGS: 236 15:35:22 96.606397 26.237671 BFGS: 237 15:35:22 96.059038 25.980878 BFGS: 238 15:35:22 95.515910 25.728093 BFGS: 239 15:35:22 94.976909 25.479220 BFGS: 240 15:35:22 94.442082 25.234307 BFGS: 241 15:35:22 93.911362 24.993265 BFGS: 242 15:35:22 93.384675 24.756003 BFGS: 243 15:35:22 92.861952 24.522431 BFGS: 244 15:35:22 92.343126 24.292464 BFGS: 245 15:35:23 91.828130 24.066017 BFGS: 246 15:35:23 91.316899 23.842756 BFGS: 247 15:35:23 90.809387 23.622375 BFGS: 248 15:35:23 90.305606 23.405359 BFGS: 249 15:35:23 89.805494 23.191633 BFGS: 250 15:35:23 89.308994 22.981122 BFGS: 251 15:35:23 88.816046 22.773752 BFGS: 252 15:35:23 88.326594 22.569453 BFGS: 253 15:35:23 87.840566 22.368159 BFGS: 254 15:35:23 87.357930 22.169814 BFGS: 255 15:35:23 86.878636 21.974351 BFGS: 256 15:35:23 86.402635 21.781707 BFGS: 257 15:35:23 85.929879 21.591820 BFGS: 258 15:35:23 85.460323 21.404629 BFGS: 259 15:35:23 84.993922 21.220074 BFGS: 260 15:35:23 84.530633 21.038097 BFGS: 261 15:35:23 84.070415 20.858643 BFGS: 262 15:35:23 83.613227 20.681656 BFGS: 263 15:35:23 83.159030 20.507083 BFGS: 264 15:35:23 82.707786 20.334871 BFGS: 265 15:35:23 82.259458 20.164969 BFGS: 266 15:35:23 81.814006 19.997328 BFGS: 267 15:35:23 81.371381 19.831904 BFGS: 268 15:35:23 80.931562 19.668658 BFGS: 269 15:35:23 80.494516 19.507543 BFGS: 270 15:35:23 80.060213 19.348515 BFGS: 271 15:35:23 79.628622 19.191529 BFGS: 272 15:35:23 79.199714 19.036542 BFGS: 273 15:35:23 78.773461 18.883513 BFGS: 274 15:35:23 78.349833 18.732401 BFGS: 275 15:35:23 77.928805 18.583166 BFGS: 276 15:35:23 77.510351 18.435768 BFGS: 277 15:35:23 77.094446 18.290171 BFGS: 278 15:35:23 76.681064 18.146337 BFGS: 279 15:35:23 76.270182 18.004230 BFGS: 280 15:35:23 75.861777 17.863814 BFGS: 281 15:35:23 75.455826 17.725056 BFGS: 282 15:35:23 75.052309 17.587921 BFGS: 283 15:35:23 74.651203 17.452377 BFGS: 284 15:35:23 74.252488 17.318391 BFGS: 285 15:35:23 73.856145 17.185933 BFGS: 286 15:35:23 73.462154 17.054972 BFGS: 287 15:35:23 73.070497 16.925478 BFGS: 288 15:35:23 72.681154 16.797423 BFGS: 289 15:35:23 72.294110 16.670776 BFGS: 290 15:35:23 71.909345 16.545512 BFGS: 291 15:35:23 71.526845 16.421603 BFGS: 292 15:35:23 71.146592 16.299022 BFGS: 293 15:35:23 70.768571 16.177744 BFGS: 294 15:35:23 70.392767 16.057744 BFGS: 295 15:35:23 70.019164 15.938996 BFGS: 296 15:35:23 69.647749 15.821478 BFGS: 297 15:35:23 69.278507 15.705165 BFGS: 298 15:35:23 68.911425 15.590035 BFGS: 299 15:35:23 68.546489 15.476065 BFGS: 300 15:35:23 68.183686 15.363234 BFGS: 301 15:35:23 67.823003 15.251566 BFGS: 302 15:35:23 67.464419 15.141034 BFGS: 303 15:35:23 67.107917 15.031562 BFGS: 304 15:35:23 66.753485 14.923129 BFGS: 305 15:35:23 66.401114 14.815718 BFGS: 306 15:35:23 66.050793 14.709311 BFGS: 307 15:35:23 65.702512 14.603891 BFGS: 308 15:35:23 65.356262 14.499441 BFGS: 309 15:35:23 65.012034 14.395945 BFGS: 310 15:35:23 64.669817 14.293385 BFGS: 311 15:35:23 64.329603 14.191746 BFGS: 312 15:35:23 63.991376 14.090630 BFGS: 313 15:35:23 63.655133 13.989560 BFGS: 314 15:35:23 63.320958 13.889496 BFGS: 315 15:35:23 62.988824 13.790419 BFGS: 316 15:35:23 62.658695 13.692292 BFGS: 317 15:35:23 62.330558 13.595096 BFGS: 318 15:35:23 62.004403 13.498816 BFGS: 319 15:35:23 61.680219 13.403438 BFGS: 320 15:35:23 61.357995 13.308949 BFGS: 321 15:35:23 61.037716 13.215123 BFGS: 322 15:35:23 60.719359 13.122030 BFGS: 323 15:35:23 60.402919 13.029765 BFGS: 324 15:35:23 60.088384 12.938317 BFGS: 325 15:35:23 59.775739 12.848424 BFGS: 326 15:35:23 59.464952 12.760012 BFGS: 327 15:35:23 59.156020 12.672426 BFGS: 328 15:35:23 58.848933 12.585656 BFGS: 329 15:35:23 58.543682 12.499688 BFGS: 330 15:35:23 58.240256 12.414510 BFGS: 331 15:35:23 57.938644 12.330112 BFGS: 332 15:35:23 57.638834 12.246482 BFGS: 333 15:35:23 57.340819 12.163621 BFGS: 334 15:35:23 57.044610 12.081533 BFGS: 335 15:35:23 56.750198 12.000205 BFGS: 336 15:35:23 56.457556 11.920442 BFGS: 337 15:35:23 56.166670 11.841427 BFGS: 338 15:35:23 55.877530 11.763133 BFGS: 339 15:35:23 55.590127 11.685553 BFGS: 340 15:35:23 55.304451 11.608676 BFGS: 341 15:35:23 55.020493 11.532493 BFGS: 342 15:35:23 54.738243 11.456995 BFGS: 343 15:35:23 54.457692 11.382173 BFGS: 344 15:35:23 54.178830 11.308018 BFGS: 345 15:35:23 53.901648 11.234522 BFGS: 346 15:35:23 53.626136 11.161676 BFGS: 347 15:35:23 53.352286 11.089472 BFGS: 348 15:35:23 53.080088 11.017902 BFGS: 349 15:35:23 52.809532 10.946957 BFGS: 350 15:35:23 52.540610 10.876629 BFGS: 351 15:35:23 52.273312 10.806912 BFGS: 352 15:35:23 52.007629 10.737796 BFGS: 353 15:35:23 51.743553 10.669275 BFGS: 354 15:35:23 51.481073 10.601341 BFGS: 355 15:35:23 51.220182 10.533987 BFGS: 356 15:35:23 50.960869 10.467206 BFGS: 357 15:35:23 50.703127 10.400989 BFGS: 358 15:35:23 50.446945 10.335332 BFGS: 359 15:35:23 50.192301 10.269131 BFGS: 360 15:35:23 49.939192 10.203048 BFGS: 361 15:35:23 49.687626 10.137545 BFGS: 362 15:35:23 49.437595 10.072612 BFGS: 363 15:35:23 49.189088 10.008245 BFGS: 364 15:35:23 48.942097 9.944434 BFGS: 365 15:35:23 48.696611 9.881175 BFGS: 366 15:35:23 48.452622 9.818459 BFGS: 367 15:35:23 48.210120 9.756281 BFGS: 368 15:35:23 47.969096 9.694634 BFGS: 369 15:35:23 47.729542 9.633511 BFGS: 370 15:35:23 47.491447 9.572906 BFGS: 371 15:35:23 47.254803 9.512813 BFGS: 372 15:35:23 47.019602 9.453225 BFGS: 373 15:35:23 46.785834 9.394137 BFGS: 374 15:35:23 46.553491 9.335542 BFGS: 375 15:35:23 46.322565 9.277435 BFGS: 376 15:35:23 46.093046 9.219809 BFGS: 377 15:35:23 45.864926 9.162660 BFGS: 378 15:35:23 45.638197 9.105981 BFGS: 379 15:35:23 45.412835 9.049767 BFGS: 380 15:35:23 45.188835 8.994007 BFGS: 381 15:35:23 44.966191 8.938699 BFGS: 382 15:35:23 44.744894 8.883836 BFGS: 383 15:35:23 44.524937 8.829414 BFGS: 384 15:35:23 44.306311 8.775430 BFGS: 385 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2.073351 0.421392 BFGS: 1180 15:35:27 2.065262 0.420008 BFGS: 1181 15:35:27 2.057202 0.418629 BFGS: 1182 15:35:27 2.049170 0.417253 BFGS: 1183 15:35:27 2.041166 0.415881 BFGS: 1184 15:35:27 2.033190 0.414513 BFGS: 1185 15:35:27 2.025242 0.413148 BFGS: 1186 15:35:27 2.017321 0.411788 BFGS: 1187 15:35:27 2.009428 0.410431 BFGS: 1188 15:35:27 2.001563 0.409078 BFGS: 1189 15:35:27 1.993725 0.407729 BFGS: 1190 15:35:27 1.985915 0.406384 BFGS: 1191 15:35:27 1.978132 0.405042 BFGS: 1192 15:35:27 1.970377 0.403705 BFGS: 1193 15:35:27 1.962648 0.402371 BFGS: 1194 15:35:27 1.954947 0.401040 BFGS: 1195 15:35:27 1.947273 0.399714 BFGS: 1196 15:35:27 1.939625 0.398391 BFGS: 1197 15:35:27 1.932005 0.397072 BFGS: 1198 15:35:27 1.924411 0.395757 BFGS: 1199 15:35:27 1.916844 0.394446 BFGS: 1200 15:35:27 1.909303 0.393138 BFGS: 1201 15:35:27 1.901789 0.391835 BFGS: 1202 15:35:27 1.894301 0.390535 BFGS: 1203 15:35:27 1.886840 0.389238 BFGS: 1204 15:35:27 1.879405 0.387946 BFGS: 1205 15:35:27 1.871996 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0.017969 0.072085 BFGS: 1810 15:35:30 0.017553 0.071574 BFGS: 1811 15:35:30 0.017145 0.071061 BFGS: 1812 15:35:30 0.016745 0.070545 BFGS: 1813 15:35:30 0.016352 0.070026 BFGS: 1814 15:35:30 0.015966 0.069505 BFGS: 1815 15:35:30 0.015589 0.068982 BFGS: 1816 15:35:30 0.015218 0.068455 BFGS: 1817 15:35:30 0.014856 0.067927 BFGS: 1818 15:35:30 0.014501 0.067395 BFGS: 1819 15:35:30 0.014154 0.066861 BFGS: 1820 15:35:30 0.013815 0.066324 BFGS: 1821 15:35:30 0.013483 0.065784 BFGS: 1822 15:35:30 0.013159 0.065242 BFGS: 1823 15:35:30 0.012842 0.064697 BFGS: 1824 15:35:30 0.012533 0.064149 BFGS: 1825 15:35:30 0.012232 0.063598 BFGS: 1826 15:35:30 0.011938 0.063045 BFGS: 1827 15:35:30 0.011653 0.062488 BFGS: 1828 15:35:30 0.011374 0.061929 BFGS: 1829 15:35:30 0.011104 0.061367 BFGS: 1830 15:35:30 0.010841 0.060801 BFGS: 1831 15:35:30 0.010586 0.060233 BFGS: 1832 15:35:30 0.010338 0.059662 BFGS: 1833 15:35:30 0.010098 0.059087 BFGS: 1834 15:35:30 0.009866 0.058510 BFGS: 1835 15:35:30 0.009641 0.057929 BFGS: 1836 15:35:30 0.009424 0.057345 BFGS: 1837 15:35:30 0.009212 0.056758 BFGS: 1838 15:35:30 0.009002 0.056169 BFGS: 1839 15:35:30 0.008794 0.055578 BFGS: 1840 15:35:30 0.008588 0.054984 BFGS: 1841 15:35:30 0.008385 0.054389 BFGS: 1842 15:35:30 0.008184 0.053792 BFGS: 1843 15:35:30 0.007985 0.053193 BFGS: 1844 15:35:30 0.007788 0.052592 BFGS: 1845 15:35:30 0.007594 0.051989 BFGS: 1846 15:35:30 0.007402 0.051384 BFGS: 1847 15:35:30 0.007212 0.050777 BFGS: 1848 15:35:30 0.007025 0.050168 BFGS: 1849 15:35:30 0.006840 0.049557 BFGS: 1850 15:35:30 0.006657 0.048944 BFGS: 1851 15:35:30 0.006477 0.048329 BFGS: 1852 15:35:30 0.006299 0.047712 BFGS: 1853 15:35:30 0.006123 0.047092 BFGS: 1854 15:35:30 0.005950 0.046471 BFGS: 1855 15:35:30 0.005779 0.045848 BFGS: 1856 15:35:30 0.005610 0.045223 BFGS: 1857 15:35:30 0.005444 0.044596 BFGS: 1858 15:35:30 0.005280 0.043966 BFGS: 1859 15:35:30 0.005118 0.043335 BFGS: 1860 15:35:30 0.004959 0.042702 BFGS: 1861 15:35:30 0.004802 0.042066 BFGS: 1862 15:35:30 0.004648 0.041429 BFGS: 1863 15:35:30 0.004496 0.040789 BFGS: 1864 15:35:30 0.004346 0.040148 BFGS: 1865 15:35:30 0.004199 0.039504 BFGS: 1866 15:35:30 0.004054 0.038858 BFGS: 1867 15:35:30 0.003912 0.038211 BFGS: 1868 15:35:30 0.003772 0.037561 BFGS: 1869 15:35:31 0.003634 0.036909 BFGS: 1870 15:35:31 0.003499 0.036255 BFGS: 1871 15:35:31 0.003367 0.035599 BFGS: 1872 15:35:31 0.003236 0.034941 BFGS: 1873 15:35:31 0.003109 0.034281 BFGS: 1874 15:35:31 0.002984 0.033619 BFGS: 1875 15:35:31 0.002861 0.032955 BFGS: 1876 15:35:31 0.002740 0.032288 BFGS: 1877 15:35:31 0.002623 0.031620 BFGS: 1878 15:35:31 0.002507 0.030949 BFGS: 1879 15:35:31 0.002395 0.030277 BFGS: 1880 15:35:31 0.002284 0.029602 BFGS: 1881 15:35:31 0.002176 0.028925 BFGS: 1882 15:35:31 0.002071 0.028246 BFGS: 1883 15:35:31 0.001968 0.027565 BFGS: 1884 15:35:31 0.001868 0.026882 BFGS: 1885 15:35:31 0.001770 0.026197 BFGS: 1886 15:35:31 0.001675 0.025509 BFGS: 1887 15:35:31 0.001583 0.024820 BFGS: 1888 15:35:31 0.001493 0.024128 BFGS: 1889 15:35:31 0.001405 0.023434 BFGS: 1890 15:35:31 0.001320 0.022739 BFGS: 1891 15:35:31 0.001238 0.022041 BFGS: 1892 15:35:31 0.001158 0.021341 BFGS: 1893 15:35:31 0.001081 0.020638 BFGS: 1894 15:35:31 0.001006 0.019934 BFGS: 1895 15:35:31 0.000934 0.019227 BFGS: 1896 15:35:31 0.000865 0.018519 BFGS: 1897 15:35:31 0.000798 0.017808 BFGS: 1898 15:35:31 0.000734 0.017095 BFGS: 1899 15:35:31 0.000673 0.016380 BFGS: 1900 15:35:31 0.000614 0.015663 BFGS: 1901 15:35:31 0.000557 0.014944 BFGS: 1902 15:35:31 0.000504 0.014222 BFGS: 1903 15:35:31 0.000453 0.013499 BFGS: 1904 15:35:31 0.000405 0.012773 BFGS: 1905 15:35:31 0.000359 0.012045 BFGS: 1906 15:35:31 0.000316 0.011315 BFGS: 1907 15:35:31 0.000276 0.010582 BFGS: 1908 15:35:31 0.000239 0.009848 BFGS: 1909 15:35:31 0.000204 0.009111 BFGS: 1910 15:35:31 0.000172 0.008373 BFGS: 1911 15:35:31 0.000142 0.007632 BFGS: 1912 15:35:31 0.000116 0.006889 BFGS: 1913 15:35:31 0.000092 0.006143 BFGS: 1914 15:35:31 0.000071 0.005396 BFGS: 1915 15:35:31 0.000052 0.004646 BFGS: 1916 15:35:31 0.000037 0.003894 BFGS: 1917 15:35:31 0.000024 0.003140 BFGS: 1918 15:35:31 0.000014 0.002384 BFGS: 1919 15:35:31 0.000006 0.001626 BFGS: 1920 15:35:31 0.000002 0.000865 BFGS: 1921 15:35:31 0.000000 0.000102 BFGS: 1922 15:35:31 0.000000 0.000000 Minimization converged after 1922 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[3.41175434e-34 6.87667998e-01 2.50000000e-01] [4.65882920e-34 3.12332002e-01 7.50000000e-01] [5.00000000e-01 1.87667998e-01 2.50000000e-01] [5.00000000e-01 8.12332002e-01 7.50000000e-01] [3.03979239e-01 5.20859963e-01 2.50000000e-01] [6.96020761e-01 4.79140037e-01 7.50000000e-01] [6.96020761e-01 5.20859963e-01 2.50000000e-01] [3.03979239e-01 4.79140037e-01 7.50000000e-01] [8.03979239e-01 2.08599630e-02 2.50000000e-01] [1.96020761e-01 9.79140037e-01 7.50000000e-01] [1.96020761e-01 2.08599630e-02 2.50000000e-01] [8.03979239e-01 9.79140037e-01 7.50000000e-01]] cellpar = Cell([[27.49562575767058, 7.410299293872003e-34, 0.0], [-1.675896058785e-34, 32.91322484202041, 0.0], [0.0, 0.0, 35.43886338310465]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0