element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 15:20:41 1880.634583 970.565559 BFGS: 1 15:20:41 1294.041910 512.366930 BFGS: 2 15:20:41 1261.008081 496.127331 BFGS: 3 15:20:41 1235.664411 538.278891 BFGS: 4 15:20:42 1206.415723 515.539603 BFGS: 5 15:20:42 1180.307763 500.070598 BFGS: 6 15:20:42 1154.608608 484.404002 BFGS: 7 15:20:42 1122.819782 463.024495 BFGS: 8 15:20:42 1094.991755 447.544721 BFGS: 9 15:20:42 1066.794760 431.574779 BFGS: 10 15:20:42 1039.072133 414.747080 BFGS: 11 15:20:42 1016.251504 401.781167 BFGS: 12 15:20:42 996.604179 391.029705 BFGS: 13 15:20:42 979.119674 381.705642 BFGS: 14 15:20:42 963.220730 373.396014 BFGS: 15 15:20:42 948.538836 365.849289 BFGS: 16 15:20:42 934.825447 358.901247 BFGS: 17 15:20:42 921.910759 352.443868 BFGS: 18 15:20:42 909.660341 346.390180 BFGS: 19 15:20:42 897.972490 340.675193 BFGS: 20 15:20:42 886.770077 335.250043 BFGS: 21 15:20:42 875.990032 330.073698 BFGS: 22 15:20:42 865.586292 325.116485 BFGS: 23 15:20:42 855.519099 320.354250 BFGS: 24 15:20:42 845.754908 315.767199 BFGS: 25 15:20:42 836.265518 311.338555 BFGS: 26 15:20:42 827.026291 307.052176 BFGS: 27 15:20:42 818.016055 302.894350 BFGS: 28 15:20:42 809.216822 298.853659 BFGS: 29 15:20:42 800.613153 294.920421 BFGS: 30 15:20:42 792.192107 291.086455 BFGS: 31 15:20:42 783.942360 287.345159 BFGS: 32 15:20:42 775.853760 283.690520 BFGS: 33 15:20:42 767.917323 280.116946 BFGS: 34 15:20:42 760.125012 276.619171 BFGS: 35 15:20:42 752.472309 273.194868 BFGS: 36 15:20:42 744.952918 269.839962 BFGS: 37 15:20:42 737.561593 266.550779 BFGS: 38 15:20:42 730.294847 263.325724 BFGS: 39 15:20:42 723.154279 260.166207 BFGS: 40 15:20:42 716.136974 257.069702 BFGS: 41 15:20:42 709.237416 254.033180 BFGS: 42 15:20:42 702.451544 251.054522 BFGS: 43 15:20:42 695.775977 248.132252 BFGS: 44 15:20:42 689.206516 245.263825 BFGS: 45 15:20:42 682.739773 242.446994 BFGS: 46 15:20:42 676.372272 239.680384 BFGS: 47 15:20:42 670.100364 236.963054 BFGS: 48 15:20:42 663.920117 234.292559 BFGS: 49 15:20:42 657.828756 231.667065 BFGS: 50 15:20:42 651.824141 229.085641 BFGS: 51 15:20:42 645.904803 226.547632 BFGS: 52 15:20:42 640.073660 224.053943 BFGS: 53 15:20:42 634.327807 221.602918 BFGS: 54 15:20:42 628.664626 219.193887 BFGS: 55 15:20:42 623.083170 216.826031 BFGS: 56 15:20:42 617.581667 214.498109 BFGS: 57 15:20:42 612.159201 212.209707 BFGS: 58 15:20:42 606.813050 209.959160 BFGS: 59 15:20:42 601.540595 207.745580 BFGS: 60 15:20:42 596.341991 205.569001 BFGS: 61 15:20:42 591.214447 203.427374 BFGS: 62 15:20:42 586.156343 201.319577 BFGS: 63 15:20:42 581.166312 199.245113 BFGS: 64 15:20:42 576.243225 197.202880 BFGS: 65 15:20:42 571.384872 195.191481 BFGS: 66 15:20:42 566.588576 193.209197 BFGS: 67 15:20:42 561.875198 191.265345 BFGS: 68 15:20:42 557.277610 189.372582 BFGS: 69 15:20:42 552.795764 187.531017 BFGS: 70 15:20:42 548.428422 185.740081 BFGS: 71 15:20:42 544.173971 183.998791 BFGS: 72 15:20:42 540.030535 182.306096 BFGS: 73 15:20:42 535.996143 180.660808 BFGS: 74 15:20:42 532.068620 179.062458 BFGS: 75 15:20:42 528.245738 177.509577 BFGS: 76 15:20:42 524.525330 176.000251 BFGS: 77 15:20:42 520.905368 174.533330 BFGS: 78 15:20:42 517.383495 173.107827 BFGS: 79 15:20:42 513.957361 171.722374 BFGS: 80 15:20:42 510.623896 170.375844 BFGS: 81 15:20:42 507.379999 169.066775 BFGS: 82 15:20:42 504.222867 167.793631 BFGS: 83 15:20:42 501.149501 166.554793 BFGS: 84 15:20:42 498.156893 165.348840 BFGS: 85 15:20:42 495.241761 164.174664 BFGS: 86 15:20:42 492.400802 163.030375 BFGS: 87 15:20:42 489.630577 161.914284 BFGS: 88 15:20:42 486.927602 160.824939 BFGS: 89 15:20:42 484.288725 159.761187 BFGS: 90 15:20:42 481.710826 158.721741 BFGS: 91 15:20:42 479.190378 157.705226 BFGS: 92 15:20:42 476.723861 156.709964 BFGS: 93 15:20:42 474.307769 155.734451 BFGS: 94 15:20:42 471.938834 154.777597 BFGS: 95 15:20:42 469.613937 153.838217 BFGS: 96 15:20:42 467.329915 152.914764 BFGS: 97 15:20:42 465.083753 152.005760 BFGS: 98 15:20:42 462.872561 151.109954 BFGS: 99 15:20:42 460.694301 150.226973 BFGS: 100 15:20:42 458.546758 149.356025 BFGS: 101 15:20:42 456.427526 148.496210 BFGS: 102 15:20:42 454.334320 147.646511 BFGS: 103 15:20:42 452.264932 146.806092 BFGS: 104 15:20:42 450.217213 145.974150 BFGS: 105 15:20:42 448.189192 145.149711 BFGS: 106 15:20:42 446.179308 144.332121 BFGS: 107 15:20:42 444.186164 143.520836 BFGS: 108 15:20:42 442.208340 142.715312 BFGS: 109 15:20:42 440.244502 141.915017 BFGS: 110 15:20:42 438.293451 141.119503 BFGS: 111 15:20:42 436.354305 140.328410 BFGS: 112 15:20:42 434.426144 139.541377 BFGS: 113 15:20:42 432.508142 138.758107 BFGS: 114 15:20:42 430.599554 137.978310 BFGS: 115 15:20:42 428.699684 137.201714 BFGS: 116 15:20:43 426.807915 136.428070 BFGS: 117 15:20:43 424.923703 135.657161 BFGS: 118 15:20:43 423.046573 134.888798 BFGS: 119 15:20:43 421.176073 134.122814 BFGS: 120 15:20:43 419.312263 133.359462 BFGS: 121 15:20:43 417.454793 132.598581 BFGS: 122 15:20:43 415.603351 131.840036 BFGS: 123 15:20:43 413.757834 131.083826 BFGS: 124 15:20:43 411.917969 130.329830 BFGS: 125 15:20:43 410.083502 129.577956 BFGS: 126 15:20:43 408.254282 128.828376 BFGS: 127 15:20:43 406.430149 128.081094 BFGS: 128 15:20:43 404.611012 127.336149 BFGS: 129 15:20:43 402.796711 126.593447 BFGS: 130 15:20:43 400.987116 125.852925 BFGS: 131 15:20:43 399.182319 125.114821 BFGS: 132 15:20:43 397.382225 124.379241 BFGS: 133 15:20:43 395.586793 123.646016 BFGS: 134 15:20:43 393.795917 122.915128 BFGS: 135 15:20:43 392.009584 122.186617 BFGS: 136 15:20:43 390.227779 121.460541 BFGS: 137 15:20:43 388.450474 120.736918 BFGS: 138 15:20:43 386.677679 120.015792 BFGS: 139 15:20:43 384.909353 119.297086 BFGS: 140 15:20:43 383.145463 118.580705 BFGS: 141 15:20:43 381.386096 117.866831 BFGS: 142 15:20:43 379.631223 117.155410 BFGS: 143 15:20:43 377.880821 116.446400 BFGS: 144 15:20:43 376.134861 115.739807 BFGS: 145 15:20:43 374.393330 115.035649 BFGS: 146 15:20:43 372.656222 114.333901 BFGS: 147 15:20:43 370.923526 113.634759 BFGS: 148 15:20:43 369.195311 112.938137 BFGS: 149 15:20:43 367.471657 112.244106 BFGS: 150 15:20:43 365.752566 111.552644 BFGS: 151 15:20:43 364.038037 110.864013 BFGS: 152 15:20:43 362.328069 110.177998 BFGS: 153 15:20:43 360.622667 109.494530 BFGS: 154 15:20:43 358.921832 108.813611 BFGS: 155 15:20:43 357.225567 108.135246 BFGS: 156 15:20:43 355.533870 107.459439 BFGS: 157 15:20:43 353.846738 106.786195 BFGS: 158 15:20:43 352.164163 106.115516 BFGS: 159 15:20:43 350.486135 105.447509 BFGS: 160 15:20:43 348.812637 104.782185 BFGS: 161 15:20:43 347.143657 104.119475 BFGS: 162 15:20:43 345.479171 103.459372 BFGS: 163 15:20:43 343.819150 102.801866 BFGS: 164 15:20:43 342.163557 102.146949 BFGS: 165 15:20:43 340.512347 101.494607 BFGS: 166 15:20:43 338.865466 100.844827 BFGS: 167 15:20:43 337.222854 100.197586 BFGS: 168 15:20:43 335.584433 99.552677 BFGS: 169 15:20:43 333.950090 98.910331 BFGS: 170 15:20:43 332.319726 98.270529 BFGS: 171 15:20:43 330.693237 97.633244 BFGS: 172 15:20:43 329.070510 96.998427 BFGS: 173 15:20:43 327.451439 96.366053 BFGS: 174 15:20:43 325.835895 95.736087 BFGS: 175 15:20:43 324.223851 95.108601 BFGS: 176 15:20:43 322.615150 94.483531 BFGS: 177 15:20:43 321.009594 93.860817 BFGS: 178 15:20:43 319.406987 93.240402 BFGS: 179 15:20:43 317.807101 92.622190 BFGS: 180 15:20:43 316.209688 92.006080 BFGS: 181 15:20:43 314.614478 91.391966 BFGS: 182 15:20:43 313.021167 90.779736 BFGS: 183 15:20:43 311.429628 90.169556 BFGS: 184 15:20:43 309.839588 89.561207 BFGS: 185 15:20:43 308.250691 88.954530 BFGS: 186 15:20:43 306.662551 88.349380 BFGS: 187 15:20:43 305.074752 87.745599 BFGS: 188 15:20:43 303.486845 87.142933 BFGS: 189 15:20:43 301.898353 86.541384 BFGS: 190 15:20:43 300.308777 85.940763 BFGS: 191 15:20:43 298.717587 85.340872 BFGS: 192 15:20:43 297.124216 84.741505 BFGS: 193 15:20:43 295.528064 84.142443 BFGS: 194 15:20:43 293.928488 83.543456 BFGS: 195 15:20:43 292.324801 82.944237 BFGS: 196 15:20:43 290.716317 82.344435 BFGS: 197 15:20:43 289.102440 81.744117 BFGS: 198 15:20:43 287.482339 81.142990 BFGS: 199 15:20:43 285.855121 80.540742 BFGS: 200 15:20:43 284.219822 79.937039 BFGS: 201 15:20:43 282.575445 79.331570 BFGS: 202 15:20:43 280.920904 78.723977 BFGS: 203 15:20:43 279.255001 78.113843 BFGS: 204 15:20:43 277.576436 77.500719 BFGS: 205 15:20:43 275.883794 76.884118 BFGS: 206 15:20:43 274.175528 76.263509 BFGS: 207 15:20:43 272.449949 75.638310 BFGS: 208 15:20:43 270.705204 75.007885 BFGS: 209 15:20:43 268.939258 74.371536 BFGS: 210 15:20:43 267.149867 73.728491 BFGS: 211 15:20:43 265.334564 73.077934 BFGS: 212 15:20:43 263.490616 72.418930 BFGS: 213 15:20:43 261.614983 71.750443 BFGS: 214 15:20:43 259.704309 71.071304 BFGS: 215 15:20:44 257.754911 70.380320 BFGS: 216 15:20:44 255.762689 69.676074 BFGS: 217 15:20:44 253.723072 68.957287 BFGS: 218 15:20:44 251.631054 68.222154 BFGS: 219 15:20:44 249.481101 67.468474 BFGS: 220 15:20:44 247.267058 66.694025 BFGS: 221 15:20:44 244.982172 65.896517 BFGS: 222 15:20:44 242.619340 65.073297 BFGS: 223 15:20:44 240.170905 64.221378 BFGS: 224 15:20:44 237.628645 63.338256 BFGS: 225 15:20:44 234.984566 62.420385 BFGS: 226 15:20:44 232.230224 61.464212 BFGS: 227 15:20:44 229.357391 60.466099 BFGS: 228 15:20:44 226.358647 59.422512 BFGS: 229 15:20:44 223.227880 58.329447 BFGS: 230 15:20:44 219.961190 57.184426 BFGS: 231 15:20:44 216.557533 55.984785 BFGS: 232 15:20:44 213.019360 54.728598 BFGS: 233 15:20:44 209.434136 53.444073 BFGS: 234 15:20:44 205.989614 52.197198 BFGS: 235 15:20:44 202.690327 50.989714 BFGS: 236 15:20:44 199.536772 49.822318 BFGS: 237 15:20:44 196.526113 48.695015 BFGS: 238 15:20:44 193.653055 47.607262 BFGS: 239 15:20:44 190.910529 46.558129 BFGS: 240 15:20:44 188.290532 45.546625 BFGS: 241 15:20:44 185.784855 44.571706 BFGS: 242 15:20:44 183.385803 43.632243 BFGS: 243 15:20:44 181.085459 42.726718 BFGS: 244 15:20:44 178.880631 41.855743 BFGS: 245 15:20:44 176.772093 41.026904 BFGS: 246 15:20:44 174.749527 40.229610 BFGS: 247 15:20:44 172.804012 39.461470 BFGS: 248 15:20:44 170.928184 38.721544 BFGS: 249 15:20:44 169.115842 38.007091 BFGS: 250 15:20:44 167.361233 37.316225 BFGS: 251 15:20:44 165.659288 36.647327 BFGS: 252 15:20:44 164.005999 35.999210 BFGS: 253 15:20:44 162.397523 35.370959 BFGS: 254 15:20:44 160.830084 34.761550 BFGS: 255 15:20:44 159.300781 34.169449 BFGS: 256 15:20:44 157.806918 33.593793 BFGS: 257 15:20:44 156.346063 33.033630 BFGS: 258 15:20:44 154.916049 32.488088 BFGS: 259 15:20:44 153.514941 31.956002 BFGS: 260 15:20:44 152.141098 31.436576 BFGS: 261 15:20:44 150.794100 30.935342 BFGS: 262 15:20:44 149.475451 30.449307 BFGS: 263 15:20:44 148.183685 29.976694 BFGS: 264 15:20:44 146.917510 29.516837 BFGS: 265 15:20:44 145.675736 29.069107 BFGS: 266 15:20:44 144.457258 28.632915 BFGS: 267 15:20:44 143.261053 28.207704 BFGS: 268 15:20:44 142.086118 27.792296 BFGS: 269 15:20:44 140.931691 27.386938 BFGS: 270 15:20:44 139.796997 26.991315 BFGS: 271 15:20:44 138.681219 26.604976 BFGS: 272 15:20:44 137.583585 26.227370 BFGS: 273 15:20:44 136.503263 25.857418 BFGS: 274 15:20:44 135.439523 25.495609 BFGS: 275 15:20:44 134.391738 25.141579 BFGS: 276 15:20:44 133.359389 24.795064 BFGS: 277 15:20:44 132.341985 24.455768 BFGS: 278 15:20:44 131.339017 24.123370 BFGS: 279 15:20:44 130.350007 23.797570 BFGS: 280 15:20:44 129.374475 23.478084 BFGS: 281 15:20:44 128.411929 23.164649 BFGS: 282 15:20:44 127.461967 22.857009 BFGS: 283 15:20:44 126.524212 22.554922 BFGS: 284 15:20:44 125.598306 22.258157 BFGS: 285 15:20:44 124.683909 21.966497 BFGS: 286 15:20:44 123.780692 21.679735 BFGS: 287 15:20:44 122.888263 21.397691 BFGS: 288 15:20:44 122.006282 21.120190 BFGS: 289 15:20:44 121.134472 20.847301 BFGS: 290 15:20:44 120.272573 20.578472 BFGS: 291 15:20:44 119.420334 20.313431 BFGS: 292 15:20:44 118.577469 20.052353 BFGS: 293 15:20:44 117.743665 19.795099 BFGS: 294 15:20:44 116.918685 19.541526 BFGS: 295 15:20:44 116.102327 19.291494 BFGS: 296 15:20:44 115.294397 19.044870 BFGS: 297 15:20:44 114.494709 18.801529 BFGS: 298 15:20:44 113.703088 18.561350 BFGS: 299 15:20:44 112.919355 18.324605 BFGS: 300 15:20:44 112.143332 18.091055 BFGS: 301 15:20:44 111.374873 17.860384 BFGS: 302 15:20:44 110.613828 17.632492 BFGS: 303 15:20:44 109.860056 17.407282 BFGS: 304 15:20:44 109.113413 17.184663 BFGS: 305 15:20:44 108.373766 16.964559 BFGS: 306 15:20:44 107.640989 16.746893 BFGS: 307 15:20:44 106.914979 16.531607 BFGS: 308 15:20:44 106.195668 16.318649 BFGS: 309 15:20:44 105.482942 16.107946 BFGS: 310 15:20:44 104.776684 15.899422 BFGS: 311 15:20:44 104.076827 15.693032 BFGS: 312 15:20:44 103.383281 15.488717 BFGS: 313 15:20:44 102.695949 15.286425 BFGS: 314 15:20:44 102.014738 15.086100 BFGS: 315 15:20:44 101.339547 14.887462 BFGS: 316 15:20:44 100.670292 14.690205 BFGS: 317 15:20:44 100.006835 14.494253 BFGS: 318 15:20:44 99.349030 14.300168 BFGS: 319 15:20:44 98.696801 14.107902 BFGS: 320 15:20:44 98.050076 13.917407 BFGS: 321 15:20:44 97.408784 13.728639 BFGS: 322 15:20:44 96.772861 13.541557 BFGS: 323 15:20:45 96.142243 13.356122 BFGS: 324 15:20:45 95.516868 13.172297 BFGS: 325 15:20:45 94.896678 12.990048 BFGS: 326 15:20:45 94.281618 12.809344 BFGS: 327 15:20:45 93.671634 12.630155 BFGS: 328 15:20:45 93.066675 12.452452 BFGS: 329 15:20:45 92.466681 12.276212 BFGS: 330 15:20:45 91.871588 12.101419 BFGS: 331 15:20:45 91.281358 11.928055 BFGS: 332 15:20:45 90.695948 11.756099 BFGS: 333 15:20:45 90.115319 11.585534 BFGS: 334 15:20:45 89.539431 11.416342 BFGS: 335 15:20:45 88.968248 11.248509 BFGS: 336 15:20:45 88.401734 11.082023 BFGS: 337 15:20:45 87.839857 10.916870 BFGS: 338 15:20:45 87.282571 10.753043 BFGS: 339 15:20:45 86.729862 10.590556 BFGS: 340 15:20:45 86.181705 10.429408 BFGS: 341 15:20:45 85.638070 10.269591 BFGS: 342 15:20:45 85.098896 10.111101 BFGS: 343 15:20:45 84.564178 9.953966 BFGS: 344 15:20:45 84.033886 9.798168 BFGS: 345 15:20:45 83.507981 9.643614 BFGS: 346 15:20:45 82.986460 9.490431 BFGS: 347 15:20:45 82.469293 9.338283 BFGS: 348 15:20:45 81.956445 9.187521 BFGS: 349 15:20:45 81.447892 9.038148 BFGS: 350 15:20:45 80.943608 8.890322 BFGS: 351 15:20:45 80.443466 8.744320 BFGS: 352 15:20:45 79.947389 8.599774 BFGS: 353 15:20:45 79.455353 8.456684 BFGS: 354 15:20:45 78.967336 8.315053 BFGS: 355 15:20:45 78.483312 8.174883 BFGS: 356 15:20:45 78.003261 8.036179 BFGS: 357 15:20:45 77.527160 7.898944 BFGS: 358 15:20:45 77.054986 7.763184 BFGS: 359 15:20:45 76.586717 7.628903 BFGS: 360 15:20:45 76.122332 7.496107 BFGS: 361 15:20:45 75.661807 7.364803 BFGS: 362 15:20:45 75.205062 7.234999 BFGS: 363 15:20:45 74.752034 7.107817 BFGS: 364 15:20:45 74.302614 6.982436 BFGS: 365 15:20:45 73.856770 6.858607 BFGS: 366 15:20:45 73.414473 6.736348 BFGS: 367 15:20:45 72.975661 6.616378 BFGS: 368 15:20:45 72.540303 6.498003 BFGS: 369 15:20:45 72.108318 6.381437 BFGS: 370 15:20:45 71.679581 6.266602 BFGS: 371 15:20:45 71.254042 6.153356 BFGS: 372 15:20:45 70.831673 6.041703 BFGS: 373 15:20:45 70.412449 5.931647 BFGS: 374 15:20:45 69.996338 5.823192 BFGS: 375 15:20:45 69.583293 5.716335 BFGS: 376 15:20:45 69.173271 5.611074 BFGS: 377 15:20:45 68.766245 5.507410 BFGS: 378 15:20:45 68.362184 5.405345 BFGS: 379 15:20:45 67.961060 5.304879 BFGS: 380 15:20:45 67.562840 5.206013 BFGS: 381 15:20:45 67.167494 5.108745 BFGS: 382 15:20:45 66.774988 5.013073 BFGS: 383 15:20:45 66.385288 4.918995 BFGS: 384 15:20:45 65.998349 4.827137 BFGS: 385 15:20:45 65.614079 4.737319 BFGS: 386 15:20:45 65.232423 4.649093 BFGS: 387 15:20:45 64.853324 4.562883 BFGS: 388 15:20:45 64.476707 4.478239 BFGS: 389 15:20:45 64.102532 4.395152 BFGS: 390 15:20:45 63.730762 4.313612 BFGS: 391 15:20:45 63.361355 4.233608 BFGS: 392 15:20:45 62.994274 4.155125 BFGS: 393 15:20:45 62.629474 4.078150 BFGS: 394 15:20:45 62.266893 4.002670 BFGS: 395 15:20:45 61.906477 3.928669 BFGS: 396 15:20:45 61.548183 3.856130 BFGS: 397 15:20:45 61.191967 3.785032 BFGS: 398 15:20:45 60.837786 3.715354 BFGS: 399 15:20:45 60.485596 3.647075 BFGS: 400 15:20:45 60.135358 3.580075 BFGS: 401 15:20:45 59.787030 3.514407 BFGS: 402 15:20:45 59.440557 3.450764 BFGS: 403 15:20:45 59.095810 3.389026 BFGS: 404 15:20:45 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0.023686 0.051716 BFGS: 1827 15:20:54 0.023249 0.051247 BFGS: 1828 15:20:54 0.022816 0.050777 BFGS: 1829 15:20:54 0.022386 0.050307 BFGS: 1830 15:20:54 0.021961 0.049836 BFGS: 1831 15:20:54 0.021539 0.049364 BFGS: 1832 15:20:54 0.021120 0.048892 BFGS: 1833 15:20:54 0.020706 0.048419 BFGS: 1834 15:20:54 0.020295 0.047946 BFGS: 1835 15:20:54 0.019888 0.047472 BFGS: 1836 15:20:54 0.019485 0.046997 BFGS: 1837 15:20:54 0.019086 0.046522 BFGS: 1838 15:20:54 0.018691 0.046047 BFGS: 1839 15:20:54 0.018300 0.045570 BFGS: 1840 15:20:54 0.017912 0.045094 BFGS: 1841 15:20:54 0.017529 0.044616 BFGS: 1842 15:20:54 0.017149 0.044138 BFGS: 1843 15:20:54 0.016773 0.043660 BFGS: 1844 15:20:54 0.016401 0.043181 BFGS: 1845 15:20:54 0.016033 0.042702 BFGS: 1846 15:20:54 0.015669 0.042222 BFGS: 1847 15:20:54 0.015309 0.041741 BFGS: 1848 15:20:54 0.014953 0.041260 BFGS: 1849 15:20:54 0.014601 0.040779 BFGS: 1850 15:20:54 0.014253 0.040297 BFGS: 1851 15:20:54 0.013909 0.039815 BFGS: 1852 15:20:54 0.013569 0.039332 BFGS: 1853 15:20:54 0.013232 0.038848 BFGS: 1854 15:20:54 0.012900 0.038365 BFGS: 1855 15:20:54 0.012572 0.037880 BFGS: 1856 15:20:54 0.012248 0.037395 BFGS: 1857 15:20:54 0.011928 0.036910 BFGS: 1858 15:20:54 0.011612 0.036425 BFGS: 1859 15:20:54 0.011300 0.035938 BFGS: 1860 15:20:54 0.010993 0.035452 BFGS: 1861 15:20:54 0.010689 0.034965 BFGS: 1862 15:20:54 0.010389 0.034478 BFGS: 1863 15:20:54 0.010094 0.033990 BFGS: 1864 15:20:54 0.009803 0.033502 BFGS: 1865 15:20:54 0.009515 0.033013 BFGS: 1866 15:20:54 0.009232 0.032524 BFGS: 1867 15:20:54 0.008953 0.032035 BFGS: 1868 15:20:54 0.008678 0.031545 BFGS: 1869 15:20:54 0.008408 0.031055 BFGS: 1870 15:20:54 0.008141 0.030564 BFGS: 1871 15:20:54 0.007879 0.030073 BFGS: 1872 15:20:54 0.007621 0.029582 BFGS: 1873 15:20:54 0.007367 0.029091 BFGS: 1874 15:20:54 0.007117 0.028599 BFGS: 1875 15:20:54 0.006871 0.028107 BFGS: 1876 15:20:54 0.006630 0.027614 BFGS: 1877 15:20:54 0.006393 0.027121 BFGS: 1878 15:20:54 0.006160 0.026628 BFGS: 1879 15:20:54 0.005931 0.026134 BFGS: 1880 15:20:54 0.005707 0.025641 BFGS: 1881 15:20:54 0.005487 0.025147 BFGS: 1882 15:20:54 0.005271 0.024652 BFGS: 1883 15:20:54 0.005059 0.024158 BFGS: 1884 15:20:54 0.004852 0.023663 BFGS: 1885 15:20:54 0.004649 0.023168 BFGS: 1886 15:20:54 0.004450 0.022672 BFGS: 1887 15:20:54 0.004255 0.022176 BFGS: 1888 15:20:54 0.004065 0.021681 BFGS: 1889 15:20:54 0.003879 0.021184 BFGS: 1890 15:20:54 0.003697 0.020688 BFGS: 1891 15:20:54 0.003520 0.020192 BFGS: 1892 15:20:54 0.003347 0.019695 BFGS: 1893 15:20:54 0.003178 0.019198 BFGS: 1894 15:20:54 0.003014 0.018701 BFGS: 1895 15:20:54 0.002854 0.018203 BFGS: 1896 15:20:54 0.002698 0.017706 BFGS: 1897 15:20:54 0.002547 0.017208 BFGS: 1898 15:20:54 0.002400 0.016711 BFGS: 1899 15:20:54 0.002257 0.016213 BFGS: 1900 15:20:54 0.002119 0.015715 BFGS: 1901 15:20:54 0.001985 0.015216 BFGS: 1902 15:20:54 0.001856 0.014718 BFGS: 1903 15:20:54 0.001730 0.014220 BFGS: 1904 15:20:54 0.001610 0.013722 BFGS: 1905 15:20:54 0.001493 0.013223 BFGS: 1906 15:20:54 0.001381 0.012725 BFGS: 1907 15:20:54 0.001274 0.012226 BFGS: 1908 15:20:54 0.001170 0.011728 BFGS: 1909 15:20:54 0.001072 0.011230 BFGS: 1910 15:20:54 0.000977 0.010731 BFGS: 1911 15:20:54 0.000887 0.010233 BFGS: 1912 15:20:54 0.000802 0.009735 BFGS: 1913 15:20:54 0.000720 0.009238 BFGS: 1914 15:20:54 0.000644 0.008741 BFGS: 1915 15:20:54 0.000571 0.008244 BFGS: 1916 15:20:54 0.000503 0.007747 BFGS: 1917 15:20:54 0.000440 0.007252 BFGS: 1918 15:20:54 0.000381 0.006757 BFGS: 1919 15:20:54 0.000326 0.006268 BFGS: 1920 15:20:54 0.000276 0.005771 BFGS: 1921 15:20:54 0.000229 0.005269 BFGS: 1922 15:20:54 0.000187 0.004766 BFGS: 1923 15:20:54 0.000150 0.004261 BFGS: 1924 15:20:54 0.000116 0.003756 BFGS: 1925 15:20:54 0.000087 0.003250 BFGS: 1926 15:20:54 0.000062 0.002744 BFGS: 1927 15:20:54 0.000041 0.002238 BFGS: 1928 15:20:54 0.000024 0.001731 BFGS: 1929 15:20:54 0.000012 0.001224 BFGS: 1930 15:20:54 0.000004 0.000717 BFGS: 1931 15:20:54 0.000000 0.000208 BFGS: 1932 15:20:54 0.000000 0.000017 BFGS: 1933 15:20:54 0.000000 0.000012 BFGS: 1934 15:20:54 0.000000 0.000000 Minimization converged after 1934 steps. Maximum force component: 3.818184103015696e-11 eV/Angstrom Maximum stress component: 6.057727729199749e-14 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'] basis = [[1.97176008e-01 0.00000000e+00 2.24859255e-01] [8.02823992e-01 1.00000000e+00 7.75140745e-01] [6.97176008e-01 5.00000000e-01 2.24859255e-01] [3.02823992e-01 5.00000000e-01 7.75140745e-01] [9.28644491e-01 4.14887310e-18 5.64922756e-01] [7.13555087e-02 1.00000000e+00 4.35077244e-01] [4.28644491e-01 5.00000000e-01 5.64922756e-01] [5.71355509e-01 5.00000000e-01 4.35077244e-01] [8.97367818e-01 6.51488799e-01 3.32009361e-01] [1.02632182e-01 6.51488799e-01 6.67990639e-01] [3.97367818e-01 1.51488799e-01 3.32009361e-01] [6.02632182e-01 1.51488799e-01 6.67990639e-01] [1.02632182e-01 3.48511201e-01 6.67990639e-01] [8.97367818e-01 3.48511201e-01 3.32009361e-01] [6.02632182e-01 8.48511201e-01 6.67990639e-01] [3.97367818e-01 8.48511201e-01 3.32009361e-01]] cellpar = Cell([[57.917764379168425, -6.713359883318495e-15, 16.2937722789364], [2.828405634987046e-14, 33.005740470850085, -1.5284018897441548e-13], [-12.904351958850231, -6.965406102808164e-14, 9.558486268117193]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 3.27196823e-26 3.81818410e-11 -1.76809237e-25] [ 3.27196823e-26 3.81818410e-11 -1.76809237e-25] [ 3.27196823e-26 3.81818410e-11 -1.76809237e-25] [ 3.27196823e-26 3.81818410e-11 -1.76809237e-25] [-3.27196823e-26 -3.81818410e-11 1.76809237e-25] [-3.27196823e-26 -3.81818410e-11 1.76809237e-25] [-3.27196823e-26 -3.81818410e-11 1.76809237e-25] [-3.27196823e-26 -3.81818410e-11 1.76809237e-25]] stress = [-4.83760922e-42 -6.05772773e-14 -3.91994903e-41 1.37033270e-27 3.11014649e-42 -3.11892449e-28] 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