element(s): ['Si'] AFLOW prototype label: A_mC16_12_4i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.9056', '0.27794558', '1.0489443', '154.3362', '0.18156111', '0.12588526', '0.90562063', '0.34640648', '0.15579867', '0.9429254', '0.14139464', '0.41433526'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.94432415 0. 0.87411474] [0.44078585 0. 0.65359352] [0.78712673 0. 0.0570746 ] [0.27294062 0. 0.58566474]] spacegroup = 12 cell = [[13.9056, 0, 0], [0, 3.865, 0], [0.75831798477852, 0, 6.3171480973586]] ========================================= Step Time Energy fmax BFGS: 0 09:37:15 1233.854849 85.407363 BFGS: 1 09:37:15 1221.135230 84.338141 BFGS: 2 09:37:15 1208.635269 83.285629 BFGS: 3 09:37:15 1196.344841 82.248856 BFGS: 4 09:37:15 1184.249492 81.224960 BFGS: 5 09:37:15 1172.329001 80.214040 BFGS: 6 09:37:15 1160.557803 79.219634 BFGS: 7 09:37:15 1148.934367 78.237600 BFGS: 8 09:37:15 1137.447427 77.269301 BFGS: 9 09:37:15 1126.100777 76.330112 BFGS: 10 09:37:15 1114.915971 75.401491 BFGS: 11 09:37:15 1103.882965 74.506314 BFGS: 12 09:37:15 1093.022675 73.629792 BFGS: 13 09:37:16 1082.332156 72.774506 BFGS: 14 09:37:16 1071.820995 71.933973 BFGS: 15 09:37:16 1061.469392 71.105033 BFGS: 16 09:37:16 1051.259679 70.286438 BFGS: 17 09:37:16 1041.177897 69.476303 BFGS: 18 09:37:16 1031.217344 68.675702 BFGS: 19 09:37:16 1021.373401 67.883523 BFGS: 20 09:37:16 1011.635387 67.097754 BFGS: 21 09:37:16 1002.001709 66.318054 BFGS: 22 09:37:16 992.471437 65.547127 BFGS: 23 09:37:16 983.036794 64.783419 BFGS: 24 09:37:16 973.695754 64.025620 BFGS: 25 09:37:16 964.448814 63.274012 BFGS: 26 09:37:16 955.293307 62.528068 BFGS: 27 09:37:16 946.229044 61.792682 BFGS: 28 09:37:16 937.247005 61.064606 BFGS: 29 09:37:16 928.346844 60.345705 BFGS: 30 09:37:17 919.528260 59.632228 BFGS: 31 09:37:17 910.791257 58.926056 BFGS: 32 09:37:17 902.126446 58.228187 BFGS: 33 09:37:17 893.536496 57.535033 BFGS: 34 09:37:17 885.022196 56.846302 BFGS: 35 09:37:17 876.584613 56.176654 BFGS: 36 09:37:17 868.231098 55.523434 BFGS: 37 09:37:17 859.956395 54.879817 BFGS: 38 09:37:17 851.768733 54.252146 BFGS: 39 09:37:17 843.675907 53.637270 BFGS: 40 09:37:17 835.674612 53.028478 BFGS: 41 09:37:17 827.762985 52.437796 BFGS: 42 09:37:17 819.938968 51.855822 BFGS: 43 09:37:17 812.198674 51.281980 BFGS: 44 09:37:17 804.545222 50.713785 BFGS: 45 09:37:17 796.974240 50.149851 BFGS: 46 09:37:17 789.483611 49.589991 BFGS: 47 09:37:17 782.074654 49.034366 BFGS: 48 09:37:17 774.762659 48.484388 BFGS: 49 09:37:17 767.546185 47.942053 BFGS: 50 09:37:17 760.427178 47.413604 BFGS: 51 09:37:18 753.397974 46.890519 BFGS: 52 09:37:18 746.456466 46.375359 BFGS: 53 09:37:18 739.602395 45.867561 BFGS: 54 09:37:18 732.832875 45.369349 BFGS: 55 09:37:18 726.140728 44.877494 BFGS: 56 09:37:18 719.521731 44.395324 BFGS: 57 09:37:18 712.970372 43.916745 BFGS: 58 09:37:18 706.483515 43.442073 BFGS: 59 09:37:18 700.059416 42.971071 BFGS: 60 09:37:18 693.697551 42.504274 BFGS: 61 09:37:18 687.406173 42.043086 BFGS: 62 09:37:18 681.183594 41.587833 BFGS: 63 09:37:18 675.027687 41.138034 BFGS: 64 09:37:18 668.936011 40.693516 BFGS: 65 09:37:18 662.906480 40.262096 BFGS: 66 09:37:18 656.937747 39.836123 BFGS: 67 09:37:18 651.032735 39.417424 BFGS: 68 09:37:18 645.185373 39.003132 BFGS: 69 09:37:18 639.393650 38.592308 BFGS: 70 09:37:18 633.656802 38.184871 BFGS: 71 09:37:18 627.974153 37.783066 BFGS: 72 09:37:18 622.342853 37.386907 BFGS: 73 09:37:18 616.762224 36.994461 BFGS: 74 09:37:18 611.231701 36.606357 BFGS: 75 09:37:18 605.750196 36.222271 BFGS: 76 09:37:18 600.318322 35.847082 BFGS: 77 09:37:18 594.931940 35.475981 BFGS: 78 09:37:18 589.607361 35.108292 BFGS: 79 09:37:18 584.342847 34.745560 BFGS: 80 09:37:18 579.136392 34.392591 BFGS: 81 09:37:18 573.992809 34.042272 BFGS: 82 09:37:19 568.912588 33.694416 BFGS: 83 09:37:19 563.895406 33.349486 BFGS: 84 09:37:19 558.933583 33.006929 BFGS: 85 09:37:19 554.027297 32.667215 BFGS: 86 09:37:19 549.176508 32.333765 BFGS: 87 09:37:19 544.378464 32.011058 BFGS: 88 09:37:19 539.637343 31.693561 BFGS: 89 09:37:19 534.955171 31.380013 BFGS: 90 09:37:19 530.330320 31.068855 BFGS: 91 09:37:19 525.761726 30.765850 BFGS: 92 09:37:19 521.253046 30.464339 BFGS: 93 09:37:19 516.802472 30.164432 BFGS: 94 09:37:19 512.405669 29.865830 BFGS: 95 09:37:19 508.060972 29.568706 BFGS: 96 09:37:19 503.766873 29.272690 BFGS: 97 09:37:19 499.520469 28.979565 BFGS: 98 09:37:19 495.319224 28.691871 BFGS: 99 09:37:19 491.162759 28.409795 BFGS: 100 09:37:19 487.047055 28.128874 BFGS: 101 09:37:19 482.971475 27.848554 BFGS: 102 09:37:19 478.935277 27.568816 BFGS: 103 09:37:19 474.937775 27.289655 BFGS: 104 09:37:19 470.978342 27.012394 BFGS: 105 09:37:19 467.056557 26.744633 BFGS: 106 09:37:19 463.178263 26.477983 BFGS: 107 09:37:19 459.349409 26.217255 BFGS: 108 09:37:19 455.569843 25.960974 BFGS: 109 09:37:19 451.838495 25.706435 BFGS: 110 09:37:19 448.158916 25.453813 BFGS: 111 09:37:19 444.530900 25.203148 BFGS: 112 09:37:19 440.953911 24.954470 BFGS: 113 09:37:19 437.427298 24.710346 BFGS: 114 09:37:19 433.947394 24.487163 BFGS: 115 09:37:19 430.502576 24.266696 BFGS: 116 09:37:20 427.092859 24.048418 BFGS: 117 09:37:20 423.719465 23.831259 BFGS: 118 09:37:20 420.382248 23.615268 BFGS: 119 09:37:20 417.080968 23.400485 BFGS: 120 09:37:20 413.815301 23.186942 BFGS: 121 09:37:20 410.584843 22.974665 BFGS: 122 09:37:20 407.389128 22.763672 BFGS: 123 09:37:20 404.227629 22.553974 BFGS: 124 09:37:20 401.099756 22.345592 BFGS: 125 09:37:20 398.004596 22.138561 BFGS: 126 09:37:20 394.941443 21.934921 BFGS: 127 09:37:20 391.909060 21.732763 BFGS: 128 09:37:20 388.912800 21.540626 BFGS: 129 09:37:20 385.958363 21.366271 BFGS: 130 09:37:20 383.045308 21.192728 BFGS: 131 09:37:20 380.172378 21.019962 BFGS: 132 09:37:20 377.338154 20.848160 BFGS: 133 09:37:20 374.539545 20.677476 BFGS: 134 09:37:20 371.774773 20.509904 BFGS: 135 09:37:20 369.041551 20.346844 BFGS: 136 09:37:20 366.339198 20.184655 BFGS: 137 09:37:20 363.667012 20.023356 BFGS: 138 09:37:20 361.023881 19.868807 BFGS: 139 09:37:20 358.409085 19.715045 BFGS: 140 09:37:20 355.822103 19.561940 BFGS: 141 09:37:20 353.262416 19.409462 BFGS: 142 09:37:20 350.729502 19.257589 BFGS: 143 09:37:20 348.222798 19.107083 BFGS: 144 09:37:20 345.741098 18.958533 BFGS: 145 09:37:20 343.283396 18.811335 BFGS: 146 09:37:20 340.848725 18.664901 BFGS: 147 09:37:20 338.436443 18.522058 BFGS: 148 09:37:20 336.046590 18.388949 BFGS: 149 09:37:20 333.681494 18.256914 BFGS: 150 09:37:20 331.340777 18.125366 BFGS: 151 09:37:20 329.023870 17.994316 BFGS: 152 09:37:20 326.730254 17.863774 BFGS: 153 09:37:20 324.459445 17.733747 BFGS: 154 09:37:21 322.210835 17.604376 BFGS: 155 09:37:21 319.982527 17.476157 BFGS: 156 09:37:21 317.773873 17.348512 BFGS: 157 09:37:21 315.584537 17.221322 BFGS: 158 09:37:21 313.414221 17.094728 BFGS: 159 09:37:21 311.262231 16.969493 BFGS: 160 09:37:21 309.127623 16.844734 BFGS: 161 09:37:21 307.010186 16.720447 BFGS: 162 09:37:21 304.909717 16.596633 BFGS: 163 09:37:21 302.826018 16.473288 BFGS: 164 09:37:21 300.758900 16.350414 BFGS: 165 09:37:21 298.708176 16.228010 BFGS: 166 09:37:21 296.673668 16.106078 BFGS: 167 09:37:21 294.655200 15.984618 BFGS: 168 09:37:21 292.652205 15.868803 BFGS: 169 09:37:21 290.665308 15.753802 BFGS: 170 09:37:21 288.694382 15.639305 BFGS: 171 09:37:21 286.739246 15.525308 BFGS: 172 09:37:21 284.799676 15.413026 BFGS: 173 09:37:21 282.875436 15.301823 BFGS: 174 09:37:21 280.966389 15.191129 BFGS: 175 09:37:21 279.072370 15.080938 BFGS: 176 09:37:21 277.193224 14.971245 BFGS: 177 09:37:21 275.328802 14.862046 BFGS: 178 09:37:21 273.478960 14.753336 BFGS: 179 09:37:21 271.643561 14.645110 BFGS: 180 09:37:21 269.822468 14.537366 BFGS: 181 09:37:21 268.015550 14.430099 BFGS: 182 09:37:21 266.222682 14.323307 BFGS: 183 09:37:21 264.443737 14.216985 BFGS: 184 09:37:21 262.678594 14.111132 BFGS: 185 09:37:21 260.927134 14.005744 BFGS: 186 09:37:21 259.189240 13.900818 BFGS: 187 09:37:21 257.464800 13.796353 BFGS: 188 09:37:21 255.753700 13.692345 BFGS: 189 09:37:21 254.055833 13.588792 BFGS: 190 09:37:21 252.371091 13.485696 BFGS: 191 09:37:21 250.699294 13.383518 BFGS: 192 09:37:21 249.039751 13.283757 BFGS: 193 09:37:21 247.392394 13.184586 BFGS: 194 09:37:21 245.757141 13.085919 BFGS: 195 09:37:21 244.133129 12.987741 BFGS: 196 09:37:21 242.519558 12.889961 BFGS: 197 09:37:21 240.916390 12.792576 BFGS: 198 09:37:21 239.323585 12.695585 BFGS: 199 09:37:21 237.741106 12.598985 BFGS: 200 09:37:21 236.168912 12.502774 BFGS: 201 09:37:21 234.606962 12.406951 BFGS: 202 09:37:21 233.055218 12.311515 BFGS: 203 09:37:21 231.513640 12.216465 BFGS: 204 09:37:21 229.982189 12.121799 BFGS: 205 09:37:21 228.460826 12.027519 BFGS: 206 09:37:21 226.949513 11.933621 BFGS: 207 09:37:21 225.448214 11.840262 BFGS: 208 09:37:21 223.956851 11.748997 BFGS: 209 09:37:21 222.475567 11.658518 BFGS: 210 09:37:21 221.004356 11.569614 BFGS: 211 09:37:21 219.543417 11.481133 BFGS: 212 09:37:21 218.092696 11.393075 BFGS: 213 09:37:22 216.652138 11.305442 BFGS: 214 09:37:22 215.221680 11.218540 BFGS: 215 09:37:22 213.801180 11.132733 BFGS: 216 09:37:22 212.390406 11.047650 BFGS: 217 09:37:22 210.989106 10.962973 BFGS: 218 09:37:22 209.597230 10.878705 BFGS: 219 09:37:22 208.214733 10.794848 BFGS: 220 09:37:22 206.841572 10.711404 BFGS: 221 09:37:22 205.477708 10.628374 BFGS: 222 09:37:22 204.123092 10.546582 BFGS: 223 09:37:22 202.777814 10.466889 BFGS: 224 09:37:22 201.442324 10.387580 BFGS: 225 09:37:22 200.116534 10.308964 BFGS: 226 09:37:22 198.800144 10.230863 BFGS: 227 09:37:22 197.493035 10.153136 BFGS: 228 09:37:22 196.195114 10.076777 BFGS: 229 09:37:22 194.905939 10.001867 BFGS: 230 09:37:22 193.625053 9.927508 BFGS: 231 09:37:22 192.352386 9.853509 BFGS: 232 09:37:22 191.087908 9.779867 BFGS: 233 09:37:22 189.831586 9.706580 BFGS: 234 09:37:22 188.583393 9.633642 BFGS: 235 09:37:22 187.343298 9.561051 BFGS: 236 09:37:22 186.111258 9.488813 BFGS: 237 09:37:22 184.886878 9.417029 BFGS: 238 09:37:22 183.669645 9.345727 BFGS: 239 09:37:22 182.459499 9.275236 BFGS: 240 09:37:22 181.256385 9.205048 BFGS: 241 09:37:22 180.060276 9.136051 BFGS: 242 09:37:22 178.871209 9.068066 BFGS: 243 09:37:22 177.689266 9.000380 BFGS: 244 09:37:22 176.514427 8.933078 BFGS: 245 09:37:22 175.346568 8.866533 BFGS: 246 09:37:22 174.185558 8.800301 BFGS: 247 09:37:22 173.031392 8.734361 BFGS: 248 09:37:22 171.884068 8.668740 BFGS: 249 09:37:22 170.743362 8.607720 BFGS: 250 09:37:22 169.608642 8.547436 BFGS: 251 09:37:22 168.479915 8.487384 BFGS: 252 09:37:22 167.357149 8.428285 BFGS: 253 09:37:22 166.240377 8.370326 BFGS: 254 09:37:22 165.129651 8.313080 BFGS: 255 09:37:22 164.024933 8.256030 BFGS: 256 09:37:22 162.926235 8.199173 BFGS: 257 09:37:23 161.833568 8.142510 BFGS: 258 09:37:23 160.746944 8.086040 BFGS: 259 09:37:23 159.666377 8.029762 BFGS: 260 09:37:23 158.591880 7.973675 BFGS: 261 09:37:23 157.523469 7.917779 BFGS: 262 09:37:23 156.461159 7.862073 BFGS: 263 09:37:23 155.404964 7.806555 BFGS: 264 09:37:23 154.354900 7.751227 BFGS: 265 09:37:23 153.310982 7.696086 BFGS: 266 09:37:23 152.273227 7.641133 BFGS: 267 09:37:23 151.241651 7.586367 BFGS: 268 09:37:23 150.216268 7.531787 BFGS: 269 09:37:23 149.197095 7.477394 BFGS: 270 09:37:23 148.184148 7.423187 BFGS: 271 09:37:23 147.177440 7.369165 BFGS: 272 09:37:23 146.176988 7.315329 BFGS: 273 09:37:23 145.182805 7.261677 BFGS: 274 09:37:23 144.194906 7.208211 BFGS: 275 09:37:23 143.213303 7.154929 BFGS: 276 09:37:23 142.238008 7.101832 BFGS: 277 09:37:23 141.269034 7.048920 BFGS: 278 09:37:23 140.306392 6.996192 BFGS: 279 09:37:23 139.350091 6.943650 BFGS: 280 09:37:23 138.400140 6.891292 BFGS: 281 09:37:23 137.456547 6.839119 BFGS: 282 09:37:23 136.519274 6.787983 BFGS: 283 09:37:23 135.588139 6.737181 BFGS: 284 09:37:23 134.663117 6.686529 BFGS: 285 09:37:23 133.744206 6.636033 BFGS: 286 09:37:23 132.831406 6.585696 BFGS: 287 09:37:23 131.924712 6.535523 BFGS: 288 09:37:23 131.024123 6.485516 BFGS: 289 09:37:23 130.129633 6.435678 BFGS: 290 09:37:23 129.241220 6.386156 BFGS: 291 09:37:23 128.358914 6.337031 BFGS: 292 09:37:23 127.482930 6.291119 BFGS: 293 09:37:23 126.613237 6.247975 BFGS: 294 09:37:23 125.749688 6.205136 BFGS: 295 09:37:23 124.892222 6.162469 BFGS: 296 09:37:23 124.040819 6.119970 BFGS: 297 09:37:23 123.195459 6.077638 BFGS: 298 09:37:23 122.356119 6.035467 BFGS: 299 09:37:23 121.522776 5.993495 BFGS: 300 09:37:23 120.695366 5.951960 BFGS: 301 09:37:23 119.873993 5.910563 BFGS: 302 09:37:23 119.058631 5.869305 BFGS: 303 09:37:23 118.249257 5.828188 BFGS: 304 09:37:23 117.445844 5.787213 BFGS: 305 09:37:23 116.648366 5.746382 BFGS: 306 09:37:23 115.856795 5.705696 BFGS: 307 09:37:23 115.071098 5.665471 BFGS: 308 09:37:23 114.291110 5.625998 BFGS: 309 09:37:23 113.516673 5.586641 BFGS: 310 09:37:23 112.747761 5.547402 BFGS: 311 09:37:23 111.984350 5.508283 BFGS: 312 09:37:23 111.226363 5.470388 BFGS: 313 09:37:23 110.473555 5.432751 BFGS: 314 09:37:23 109.725945 5.395245 BFGS: 315 09:37:23 108.983489 5.357872 BFGS: 316 09:37:23 108.246217 5.320644 BFGS: 317 09:37:23 107.514123 5.283562 BFGS: 318 09:37:23 106.787181 5.246626 BFGS: 319 09:37:23 106.065367 5.209835 BFGS: 320 09:37:23 105.348655 5.173189 BFGS: 321 09:37:23 104.637020 5.136686 BFGS: 322 09:37:23 103.930440 5.100326 BFGS: 323 09:37:23 103.228888 5.064108 BFGS: 324 09:37:23 102.532343 5.028031 BFGS: 325 09:37:23 101.840747 4.992356 BFGS: 326 09:37:23 101.154072 4.956973 BFGS: 327 09:37:23 100.472340 4.921741 BFGS: 328 09:37:23 99.795508 4.886818 BFGS: 329 09:37:23 99.123584 4.852301 BFGS: 330 09:37:23 98.456745 4.817939 BFGS: 331 09:37:23 97.794884 4.784110 BFGS: 332 09:37:23 97.137657 4.750459 BFGS: 333 09:37:23 96.485019 4.716957 BFGS: 334 09:37:23 95.836941 4.683604 BFGS: 335 09:37:23 95.193397 4.650398 BFGS: 336 09:37:23 94.554361 4.617337 BFGS: 337 09:37:23 93.919809 4.584419 BFGS: 338 09:37:23 93.289717 4.551645 BFGS: 339 09:37:24 92.664064 4.519012 BFGS: 340 09:37:24 92.042826 4.486519 BFGS: 341 09:37:24 91.425984 4.454166 BFGS: 342 09:37:24 90.813516 4.421952 BFGS: 343 09:37:24 90.205401 4.389876 BFGS: 344 09:37:24 89.601620 4.357937 BFGS: 345 09:37:24 89.002152 4.326135 BFGS: 346 09:37:24 88.406979 4.294468 BFGS: 347 09:37:24 87.816081 4.262936 BFGS: 348 09:37:24 87.229433 4.231618 BFGS: 349 09:37:24 86.646949 4.200589 BFGS: 350 09:37:24 86.068588 4.169699 BFGS: 351 09:37:24 85.494331 4.138949 BFGS: 352 09:37:24 84.924159 4.108336 BFGS: 353 09:37:24 84.358052 4.077858 BFGS: 354 09:37:24 83.795992 4.047516 BFGS: 355 09:37:24 83.237962 4.017307 BFGS: 356 09:37:24 82.683897 3.987231 BFGS: 357 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69.092045 3.369634 BFGS: 384 09:37:24 68.635562 3.349481 BFGS: 385 09:37:24 68.182226 3.329423 BFGS: 386 09:37:24 67.732024 3.309457 BFGS: 387 09:37:24 67.284938 3.289584 BFGS: 388 09:37:24 66.840954 3.269802 BFGS: 389 09:37:24 66.400056 3.250109 BFGS: 390 09:37:24 65.962229 3.230505 BFGS: 391 09:37:24 65.527459 3.210989 BFGS: 392 09:37:24 65.095729 3.191559 BFGS: 393 09:37:24 64.667007 3.172229 BFGS: 394 09:37:24 64.241183 3.152999 BFGS: 395 09:37:24 63.818234 3.133860 BFGS: 396 09:37:24 63.398144 3.114811 BFGS: 397 09:37:24 62.980898 3.095851 BFGS: 398 09:37:24 62.566483 3.076980 BFGS: 399 09:37:24 62.154883 3.058195 BFGS: 400 09:37:24 61.746077 3.039542 BFGS: 401 09:37:24 61.340049 3.020993 BFGS: 402 09:37:24 60.936787 3.002531 BFGS: 403 09:37:24 60.536277 2.984154 BFGS: 404 09:37:24 60.138444 2.965929 BFGS: 405 09:37:24 59.743204 2.947787 BFGS: 406 09:37:24 59.350524 2.929867 BFGS: 407 09:37:24 58.960342 2.912077 BFGS: 408 09:37:24 58.572682 2.894354 BFGS: 409 09:37:24 58.187525 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727 09:37:27 4.201141 0.424589 BFGS: 728 09:37:27 4.152634 0.421474 BFGS: 729 09:37:27 4.104483 0.418368 BFGS: 730 09:37:27 4.056685 0.415271 BFGS: 731 09:37:27 4.009241 0.412182 BFGS: 732 09:37:27 3.962148 0.409102 BFGS: 733 09:37:27 3.915407 0.406031 BFGS: 734 09:37:27 3.869014 0.402968 BFGS: 735 09:37:27 3.822971 0.399914 BFGS: 736 09:37:27 3.777274 0.396868 BFGS: 737 09:37:27 3.731924 0.393831 BFGS: 738 09:37:27 3.686919 0.390802 BFGS: 739 09:37:27 3.642258 0.387782 BFGS: 740 09:37:27 3.597940 0.384770 BFGS: 741 09:37:27 3.553964 0.381767 BFGS: 742 09:37:27 3.510329 0.378771 BFGS: 743 09:37:27 3.467034 0.375784 BFGS: 744 09:37:27 3.424078 0.372806 BFGS: 745 09:37:27 3.381459 0.369835 BFGS: 746 09:37:27 3.339178 0.366873 BFGS: 747 09:37:27 3.297232 0.363919 BFGS: 748 09:37:27 3.255622 0.360974 BFGS: 749 09:37:27 3.214345 0.358036 BFGS: 750 09:37:27 3.173401 0.355107 BFGS: 751 09:37:27 3.132790 0.352185 BFGS: 752 09:37:27 3.092509 0.349272 BFGS: 753 09:37:27 3.052559 0.346367 BFGS: 754 09:37:27 3.012938 0.343470 BFGS: 755 09:37:27 2.973646 0.340581 BFGS: 756 09:37:27 2.934681 0.337700 BFGS: 757 09:37:27 2.896042 0.334827 BFGS: 758 09:37:27 2.857730 0.331962 BFGS: 759 09:37:27 2.819742 0.329105 BFGS: 760 09:37:27 2.782079 0.326256 BFGS: 761 09:37:27 2.744739 0.323414 BFGS: 762 09:37:27 2.707721 0.320581 BFGS: 763 09:37:27 2.671025 0.317756 BFGS: 764 09:37:27 2.634649 0.314939 BFGS: 765 09:37:27 2.598594 0.312129 BFGS: 766 09:37:27 2.562858 0.309337 BFGS: 767 09:37:27 2.527440 0.306956 BFGS: 768 09:37:27 2.492340 0.304583 BFGS: 769 09:37:27 2.457557 0.302217 BFGS: 770 09:37:27 2.423090 0.299858 BFGS: 771 09:37:27 2.388939 0.297507 BFGS: 772 09:37:27 2.355102 0.295163 BFGS: 773 09:37:27 2.321580 0.292825 BFGS: 774 09:37:27 2.288371 0.290495 BFGS: 775 09:37:27 2.255474 0.288172 BFGS: 776 09:37:27 2.222890 0.285856 BFGS: 777 09:37:27 2.190616 0.283547 BFGS: 778 09:37:27 2.158654 0.281245 BFGS: 779 09:37:27 2.127001 0.278949 BFGS: 780 09:37:27 2.095658 0.276661 BFGS: 781 09:37:27 2.064624 0.274379 BFGS: 782 09:37:27 2.033897 0.272104 BFGS: 783 09:37:27 2.003478 0.269836 BFGS: 784 09:37:27 1.973367 0.267575 BFGS: 785 09:37:27 1.943561 0.265321 BFGS: 786 09:37:27 1.914061 0.263073 BFGS: 787 09:37:27 1.884866 0.260832 BFGS: 788 09:37:27 1.855976 0.258597 BFGS: 789 09:37:27 1.827390 0.256369 BFGS: 790 09:37:27 1.799108 0.254148 BFGS: 791 09:37:27 1.771128 0.251933 BFGS: 792 09:37:27 1.743451 0.249725 BFGS: 793 09:37:27 1.716076 0.247524 BFGS: 794 09:37:27 1.689002 0.245329 BFGS: 795 09:37:27 1.662230 0.243140 BFGS: 796 09:37:27 1.635758 0.240958 BFGS: 797 09:37:27 1.609585 0.238783 BFGS: 798 09:37:27 1.583713 0.236614 BFGS: 799 09:37:27 1.558139 0.234451 BFGS: 800 09:37:27 1.532864 0.232295 BFGS: 801 09:37:27 1.507887 0.230145 BFGS: 802 09:37:27 1.483208 0.228002 BFGS: 803 09:37:27 1.458826 0.225866 BFGS: 804 09:37:27 1.434741 0.223735 BFGS: 805 09:37:27 1.410952 0.221611 BFGS: 806 09:37:27 1.387460 0.219494 BFGS: 807 09:37:27 1.364263 0.217383 BFGS: 808 09:37:27 1.341361 0.215279 BFGS: 809 09:37:27 1.318754 0.213181 BFGS: 810 09:37:27 1.296442 0.211089 BFGS: 811 09:37:27 1.274423 0.209004 BFGS: 812 09:37:27 1.252699 0.206926 BFGS: 813 09:37:27 1.231268 0.204854 BFGS: 814 09:37:27 1.210129 0.202788 BFGS: 815 09:37:27 1.189284 0.200729 BFGS: 816 09:37:27 1.168730 0.198677 BFGS: 817 09:37:27 1.148469 0.196632 BFGS: 818 09:37:27 1.128499 0.194593 BFGS: 819 09:37:27 1.108820 0.192561 BFGS: 820 09:37:27 1.089432 0.190536 BFGS: 821 09:37:27 1.070335 0.188517 BFGS: 822 09:37:27 1.051528 0.186505 BFGS: 823 09:37:27 1.033011 0.184501 BFGS: 824 09:37:27 1.014783 0.182503 BFGS: 825 09:37:27 0.996845 0.180512 BFGS: 826 09:37:28 0.979195 0.178528 BFGS: 827 09:37:28 0.961834 0.176552 BFGS: 828 09:37:28 0.944761 0.174583 BFGS: 829 09:37:28 0.927977 0.172621 BFGS: 830 09:37:28 0.911479 0.170667 BFGS: 831 09:37:28 0.895269 0.168720 BFGS: 832 09:37:28 0.879346 0.166780 BFGS: 833 09:37:28 0.863710 0.164849 BFGS: 834 09:37:28 0.848359 0.162925 BFGS: 835 09:37:28 0.833295 0.161009 BFGS: 836 09:37:28 0.818516 0.159102 BFGS: 837 09:37:28 0.804022 0.157202 BFGS: 838 09:37:28 0.789814 0.155311 BFGS: 839 09:37:28 0.775889 0.153429 BFGS: 840 09:37:28 0.762249 0.151555 BFGS: 841 09:37:28 0.748893 0.149690 BFGS: 842 09:37:28 0.735820 0.147834 BFGS: 843 09:37:28 0.723029 0.145987 BFGS: 844 09:37:28 0.710522 0.144151 BFGS: 845 09:37:28 0.698272 0.142414 BFGS: 846 09:37:28 0.686226 0.140688 BFGS: 847 09:37:28 0.674365 0.138964 BFGS: 848 09:37:28 0.662687 0.137244 BFGS: 849 09:37:28 0.651186 0.135526 BFGS: 850 09:37:28 0.639860 0.133811 BFGS: 851 09:37:28 0.628706 0.132100 BFGS: 852 09:37:28 0.617719 0.130391 BFGS: 853 09:37:28 0.606896 0.128696 BFGS: 854 09:37:28 0.596226 0.127013 BFGS: 855 09:37:28 0.585712 0.125333 BFGS: 856 09:37:28 0.575351 0.123657 BFGS: 857 09:37:28 0.565144 0.121984 BFGS: 858 09:37:28 0.555088 0.120315 BFGS: 859 09:37:28 0.545184 0.118650 BFGS: 860 09:37:28 0.535430 0.116989 BFGS: 861 09:37:28 0.525826 0.115331 BFGS: 862 09:37:28 0.516371 0.113677 BFGS: 863 09:37:28 0.507063 0.112027 BFGS: 864 09:37:28 0.497902 0.110380 BFGS: 865 09:37:28 0.488887 0.108737 BFGS: 866 09:37:28 0.480016 0.107167 BFGS: 867 09:37:28 0.471264 0.105784 BFGS: 868 09:37:28 0.462621 0.104412 BFGS: 869 09:37:28 0.454085 0.103049 BFGS: 870 09:37:28 0.445652 0.101757 BFGS: 871 09:37:28 0.437305 0.100633 BFGS: 872 09:37:28 0.429037 0.099513 BFGS: 873 09:37:28 0.420848 0.098396 BFGS: 874 09:37:28 0.412737 0.097282 BFGS: 875 09:37:28 0.404703 0.096172 BFGS: 876 09:37:28 0.396745 0.095065 BFGS: 877 09:37:28 0.388863 0.093961 BFGS: 878 09:37:28 0.381055 0.092861 BFGS: 879 09:37:28 0.373323 0.091764 BFGS: 880 09:37:28 0.365665 0.090669 BFGS: 881 09:37:28 0.358081 0.089578 BFGS: 882 09:37:28 0.350570 0.088490 BFGS: 883 09:37:28 0.343133 0.087405 BFGS: 884 09:37:28 0.335769 0.086323 BFGS: 885 09:37:28 0.328478 0.085244 BFGS: 886 09:37:28 0.321260 0.084168 BFGS: 887 09:37:28 0.314115 0.083095 BFGS: 888 09:37:28 0.307043 0.082025 BFGS: 889 09:37:28 0.300043 0.080957 BFGS: 890 09:37:28 0.293117 0.079893 BFGS: 891 09:37:28 0.286263 0.080226 BFGS: 892 09:37:28 0.279482 0.080606 BFGS: 893 09:37:28 0.272774 0.080938 BFGS: 894 09:37:28 0.266139 0.081224 BFGS: 895 09:37:28 0.259578 0.081465 BFGS: 896 09:37:28 0.253090 0.081660 BFGS: 897 09:37:28 0.246675 0.081810 BFGS: 898 09:37:28 0.240334 0.081917 BFGS: 899 09:37:28 0.234068 0.081980 BFGS: 900 09:37:28 0.227875 0.082002 BFGS: 901 09:37:28 0.221757 0.081982 BFGS: 902 09:37:28 0.215714 0.081921 BFGS: 903 09:37:28 0.209745 0.081820 BFGS: 904 09:37:28 0.203852 0.081680 BFGS: 905 09:37:28 0.198034 0.081501 BFGS: 906 09:37:28 0.192292 0.081285 BFGS: 907 09:37:28 0.186626 0.081031 BFGS: 908 09:37:28 0.181037 0.080740 BFGS: 909 09:37:28 0.175524 0.080413 BFGS: 910 09:37:28 0.170089 0.080051 BFGS: 911 09:37:28 0.164731 0.079654 BFGS: 912 09:37:28 0.159451 0.079223 BFGS: 913 09:37:28 0.154249 0.078758 BFGS: 914 09:37:28 0.149126 0.078260 BFGS: 915 09:37:28 0.144081 0.077729 BFGS: 916 09:37:28 0.139116 0.077119 BFGS: 917 09:37:28 0.134231 0.075954 BFGS: 918 09:37:28 0.129427 0.074794 BFGS: 919 09:37:28 0.124705 0.073637 BFGS: 920 09:37:28 0.120066 0.072484 BFGS: 921 09:37:28 0.115509 0.071334 BFGS: 922 09:37:28 0.111036 0.070186 BFGS: 923 09:37:28 0.106645 0.069041 BFGS: 924 09:37:28 0.102339 0.067897 BFGS: 925 09:37:28 0.098116 0.066755 BFGS: 926 09:37:28 0.093977 0.065614 BFGS: 927 09:37:28 0.089924 0.064474 BFGS: 928 09:37:28 0.085955 0.063335 BFGS: 929 09:37:28 0.082071 0.062195 BFGS: 930 09:37:28 0.078273 0.061055 BFGS: 931 09:37:28 0.074562 0.059915 BFGS: 932 09:37:28 0.070936 0.058774 BFGS: 933 09:37:28 0.067397 0.057632 BFGS: 934 09:37:28 0.063945 0.056488 BFGS: 935 09:37:28 0.060581 0.055342 BFGS: 936 09:37:28 0.057304 0.054194 BFGS: 937 09:37:28 0.054116 0.053043 BFGS: 938 09:37:28 0.051016 0.051889 BFGS: 939 09:37:28 0.048004 0.050732 BFGS: 940 09:37:28 0.045082 0.049571 BFGS: 941 09:37:28 0.042249 0.048407 BFGS: 942 09:37:28 0.039506 0.047238 BFGS: 943 09:37:28 0.036853 0.046064 BFGS: 944 09:37:28 0.034290 0.044885 BFGS: 945 09:37:28 0.031818 0.043700 BFGS: 946 09:37:28 0.029437 0.042509 BFGS: 947 09:37:28 0.027148 0.041312 BFGS: 948 09:37:28 0.024950 0.040109 BFGS: 949 09:37:28 0.022845 0.038897 BFGS: 950 09:37:28 0.020831 0.037678 BFGS: 951 09:37:28 0.018911 0.036451 BFGS: 952 09:37:28 0.017083 0.035215 BFGS: 953 09:37:28 0.015348 0.033969 BFGS: 954 09:37:28 0.013707 0.032713 BFGS: 955 09:37:28 0.012159 0.031446 BFGS: 956 09:37:28 0.010706 0.030168 BFGS: 957 09:37:28 0.009347 0.028876 BFGS: 958 09:37:28 0.008082 0.027572 BFGS: 959 09:37:28 0.006911 0.026252 BFGS: 960 09:37:28 0.005836 0.024917 BFGS: 961 09:37:28 0.004856 0.023564 BFGS: 962 09:37:28 0.003971 0.022191 BFGS: 963 09:37:28 0.003181 0.020797 BFGS: 964 09:37:28 0.002485 0.019379 BFGS: 965 09:37:28 0.001879 0.017920 BFGS: 966 09:37:28 0.001363 0.016412 BFGS: 967 09:37:28 0.000936 0.014846 BFGS: 968 09:37:28 0.000597 0.013212 BFGS: 969 09:37:28 0.000347 0.011494 BFGS: 970 09:37:28 0.000184 0.009657 BFGS: 971 09:37:28 0.000102 0.007622 BFGS: 972 09:37:28 0.000060 0.005828 BFGS: 973 09:37:28 0.000022 0.003514 BFGS: 974 09:37:28 0.000003 0.001200 BFGS: 975 09:37:28 0.000000 0.000000 BFGS: 976 09:37:28 -0.000000 0.000000 Minimization converged after 976 steps. Maximum force component: 1.408037978278709e-11 eV/Angstrom Maximum stress component: 3.2623163955158107e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[9.33160912e-01 0.00000000e+00 1.78015536e-01] [6.68390881e-02 7.76738561e-33 8.21984464e-01] [4.33160912e-01 5.00000000e-01 1.78015536e-01] [5.66839088e-01 5.00000000e-01 8.21984464e-01] [4.25310767e-01 0.00000000e+00 6.18960636e-01] [5.74689233e-01 0.00000000e+00 3.81039364e-01] [9.25310767e-01 5.00000000e-01 6.18960636e-01] [7.46892329e-02 5.00000000e-01 3.81039364e-01] [6.81748228e-01 0.00000000e+00 4.42478907e-02] [3.18251772e-01 0.00000000e+00 9.55752109e-01] [1.81748228e-01 5.00000000e-01 4.42478907e-02] [8.18251772e-01 5.00000000e-01 9.55752109e-01] [2.84854348e-01 0.00000000e+00 3.59249525e-01] [7.15145652e-01 0.00000000e+00 6.40750475e-01] [7.84854348e-01 5.00000000e-01 3.59249525e-01] [2.15145652e-01 5.00000000e-01 6.40750475e-01]] cellpar = Cell([[56.042748225045955, 6.78326658416027e-17, -2.866120467563636], [1.009989989668384e-17, 12.496723364641689, 6.984592280094082e-17], [2.0635337033871273, 7.590087967085577e-17, 24.411930635442882]]) 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] [-1.47098815e-12 4.01498045e-29 1.40803798e-11] [ 1.47098815e-12 -4.01498045e-29 -1.40803798e-11] [-1.47098815e-12 4.01498045e-29 1.40803798e-11] [ 1.47098815e-12 -4.01498045e-29 -1.40803798e-11] [-1.47098815e-12 4.01498045e-29 1.40803798e-11] [ 1.47098815e-12 -4.01498045e-29 -1.40803798e-11] [-1.47098815e-12 4.01498045e-29 1.40803798e-11] [ 1.47098815e-12 -4.01498045e-29 -1.40803798e-11]] stress = [-3.56053852e-16 -6.18043465e-45 -3.26231640e-14 1.41981737e-29 3.40816713e-15 -1.48329417e-30] energy per atom = -2.220446049250313e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0