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 16:27:44 1233.854849 85.407363 BFGS: 1 16:27:44 1221.135230 84.338141 BFGS: 2 16:27:44 1208.635269 83.285629 BFGS: 3 16:27:45 1196.344841 82.248856 BFGS: 4 16:27:45 1184.249492 81.224960 BFGS: 5 16:27:45 1172.329001 80.214040 BFGS: 6 16:27:45 1160.557803 79.219634 BFGS: 7 16:27:45 1148.934367 78.237600 BFGS: 8 16:27:45 1137.447427 77.269301 BFGS: 9 16:27:46 1126.100777 76.330112 BFGS: 10 16:27:46 1114.915971 75.401491 BFGS: 11 16:27:46 1103.882965 74.506314 BFGS: 12 16:27:46 1093.022675 73.629792 BFGS: 13 16:27:47 1082.332156 72.774506 BFGS: 14 16:27:47 1071.820995 71.933973 BFGS: 15 16:27:47 1061.469392 71.105033 BFGS: 16 16:27:48 1051.259679 70.286438 BFGS: 17 16:27:48 1041.177897 69.476303 BFGS: 18 16:27:48 1031.217344 68.675702 BFGS: 19 16:27:49 1021.373401 67.883523 BFGS: 20 16:27:49 1011.635387 67.097754 BFGS: 21 16:27:49 1002.001709 66.318054 BFGS: 22 16:27:49 992.471437 65.547127 BFGS: 23 16:27:50 983.036794 64.783419 BFGS: 24 16:27:50 973.695754 64.025620 BFGS: 25 16:27:50 964.448814 63.274012 BFGS: 26 16:27:50 955.293307 62.528068 BFGS: 27 16:27:50 946.229044 61.792682 BFGS: 28 16:27:50 937.247005 61.064606 BFGS: 29 16:27:50 928.346844 60.345705 BFGS: 30 16:27:51 919.528260 59.632228 BFGS: 31 16:27:51 910.791257 58.926056 BFGS: 32 16:27:51 902.126446 58.228187 BFGS: 33 16:27:51 893.536496 57.535033 BFGS: 34 16:27:51 885.022196 56.846302 BFGS: 35 16:27:51 876.584613 56.176654 BFGS: 36 16:27:52 868.231098 55.523434 BFGS: 37 16:27:52 859.956395 54.879817 BFGS: 38 16:27:52 851.768733 54.252146 BFGS: 39 16:27:52 843.675907 53.637270 BFGS: 40 16:27:52 835.674612 53.028478 BFGS: 41 16:27:52 827.762985 52.437796 BFGS: 42 16:27:52 819.938968 51.855822 BFGS: 43 16:27:52 812.198674 51.281980 BFGS: 44 16:27:52 804.545222 50.713785 BFGS: 45 16:27:52 796.974240 50.149851 BFGS: 46 16:27:52 789.483611 49.589991 BFGS: 47 16:27:52 782.074654 49.034366 BFGS: 48 16:27:52 774.762659 48.484388 BFGS: 49 16:27:52 767.546185 47.942053 BFGS: 50 16:27:52 760.427178 47.413604 BFGS: 51 16:27:52 753.397974 46.890519 BFGS: 52 16:27:52 746.456466 46.375359 BFGS: 53 16:27:52 739.602395 45.867561 BFGS: 54 16:27:52 732.832875 45.369349 BFGS: 55 16:27:52 726.140728 44.877494 BFGS: 56 16:27:52 719.521731 44.395324 BFGS: 57 16:27:52 712.970372 43.916745 BFGS: 58 16:27:52 706.483515 43.442073 BFGS: 59 16:27:52 700.059416 42.971071 BFGS: 60 16:27:52 693.697551 42.504274 BFGS: 61 16:27:52 687.406173 42.043086 BFGS: 62 16:27:52 681.183594 41.587833 BFGS: 63 16:27:52 675.027687 41.138034 BFGS: 64 16:27:52 668.936011 40.693516 BFGS: 65 16:27:52 662.906480 40.262096 BFGS: 66 16:27:52 656.937747 39.836123 BFGS: 67 16:27:53 651.032735 39.417424 BFGS: 68 16:27:53 645.185373 39.003132 BFGS: 69 16:27:53 639.393650 38.592308 BFGS: 70 16:27:53 633.656802 38.184871 BFGS: 71 16:27:53 627.974153 37.783066 BFGS: 72 16:27:53 622.342853 37.386907 BFGS: 73 16:27:53 616.762224 36.994461 BFGS: 74 16:27:53 611.231701 36.606357 BFGS: 75 16:27:53 605.750196 36.222271 BFGS: 76 16:27:53 600.318322 35.847082 BFGS: 77 16:27:53 594.931940 35.475981 BFGS: 78 16:27:53 589.607361 35.108292 BFGS: 79 16:27:53 584.342847 34.745560 BFGS: 80 16:27:53 579.136392 34.392591 BFGS: 81 16:27:53 573.992809 34.042272 BFGS: 82 16:27:53 568.912588 33.694416 BFGS: 83 16:27:53 563.895406 33.349486 BFGS: 84 16:27:54 558.933583 33.006929 BFGS: 85 16:27:54 554.027297 32.667215 BFGS: 86 16:27:54 549.176508 32.333765 BFGS: 87 16:27:54 544.378464 32.011058 BFGS: 88 16:27:54 539.637343 31.693561 BFGS: 89 16:27:54 534.955171 31.380013 BFGS: 90 16:27:54 530.330320 31.068855 BFGS: 91 16:27:54 525.761726 30.765850 BFGS: 92 16:27:54 521.253046 30.464339 BFGS: 93 16:27:54 516.802472 30.164432 BFGS: 94 16:27:54 512.405669 29.865830 BFGS: 95 16:27:54 508.060972 29.568706 BFGS: 96 16:27:54 503.766873 29.272690 BFGS: 97 16:27:54 499.520469 28.979565 BFGS: 98 16:27:55 495.319224 28.691871 BFGS: 99 16:27:55 491.162759 28.409795 BFGS: 100 16:27:55 487.047055 28.128874 BFGS: 101 16:27:55 482.971475 27.848554 BFGS: 102 16:27:55 478.935277 27.568816 BFGS: 103 16:27:55 474.937775 27.289655 BFGS: 104 16:27:55 470.978342 27.012394 BFGS: 105 16:27:55 467.056557 26.744633 BFGS: 106 16:27:55 463.178263 26.477983 BFGS: 107 16:27:55 459.349409 26.217255 BFGS: 108 16:27:55 455.569843 25.960974 BFGS: 109 16:27:55 451.838495 25.706435 BFGS: 110 16:27:56 448.158916 25.453813 BFGS: 111 16:27:56 444.530900 25.203148 BFGS: 112 16:27:56 440.953911 24.954470 BFGS: 113 16:27:56 437.427298 24.710346 BFGS: 114 16:27:56 433.947394 24.487163 BFGS: 115 16:27:56 430.502576 24.266696 BFGS: 116 16:27:56 427.092859 24.048418 BFGS: 117 16:27:56 423.719465 23.831259 BFGS: 118 16:27:56 420.382248 23.615268 BFGS: 119 16:27:56 417.080968 23.400485 BFGS: 120 16:27:56 413.815301 23.186942 BFGS: 121 16:27:56 410.584843 22.974665 BFGS: 122 16:27:56 407.389128 22.763672 BFGS: 123 16:27:56 404.227629 22.553974 BFGS: 124 16:27:56 401.099756 22.345592 BFGS: 125 16:27:56 398.004596 22.138561 BFGS: 126 16:27:56 394.941443 21.934921 BFGS: 127 16:27:56 391.909060 21.732763 BFGS: 128 16:27:56 388.912800 21.540626 BFGS: 129 16:27:56 385.958363 21.366271 BFGS: 130 16:27:56 383.045308 21.192728 BFGS: 131 16:27:56 380.172378 21.019962 BFGS: 132 16:27:57 377.338154 20.848160 BFGS: 133 16:27:57 374.539545 20.677476 BFGS: 134 16:27:57 371.774773 20.509904 BFGS: 135 16:27:57 369.041551 20.346844 BFGS: 136 16:27:57 366.339198 20.184655 BFGS: 137 16:27:57 363.667012 20.023356 BFGS: 138 16:27:57 361.023881 19.868807 BFGS: 139 16:27:57 358.409085 19.715045 BFGS: 140 16:27:57 355.822103 19.561940 BFGS: 141 16:27:57 353.262416 19.409462 BFGS: 142 16:27:57 350.729502 19.257589 BFGS: 143 16:27:57 348.222798 19.107083 BFGS: 144 16:27:57 345.741098 18.958533 BFGS: 145 16:27:57 343.283396 18.811335 BFGS: 146 16:27:57 340.848725 18.664901 BFGS: 147 16:27:57 338.436443 18.522058 BFGS: 148 16:27:57 336.046590 18.388949 BFGS: 149 16:27:57 333.681494 18.256914 BFGS: 150 16:27:57 331.340777 18.125366 BFGS: 151 16:27:57 329.023870 17.994316 BFGS: 152 16:27:57 326.730254 17.863774 BFGS: 153 16:27:58 324.459445 17.733747 BFGS: 154 16:27:58 322.210835 17.604376 BFGS: 155 16:27:58 319.982527 17.476157 BFGS: 156 16:27:58 317.773873 17.348512 BFGS: 157 16:27:58 315.584537 17.221322 BFGS: 158 16:27:58 313.414221 17.094728 BFGS: 159 16:27:58 311.262231 16.969493 BFGS: 160 16:27:58 309.127623 16.844734 BFGS: 161 16:27:58 307.010186 16.720447 BFGS: 162 16:27:58 304.909717 16.596633 BFGS: 163 16:27:58 302.826018 16.473288 BFGS: 164 16:27:58 300.758900 16.350414 BFGS: 165 16:27:58 298.708176 16.228010 BFGS: 166 16:27:58 296.673668 16.106078 BFGS: 167 16:27:58 294.655200 15.984618 BFGS: 168 16:27:58 292.652205 15.868803 BFGS: 169 16:27:58 290.665308 15.753802 BFGS: 170 16:27:58 288.694382 15.639305 BFGS: 171 16:27:58 286.739246 15.525308 BFGS: 172 16:27:58 284.799676 15.413026 BFGS: 173 16:27:58 282.875436 15.301823 BFGS: 174 16:27:58 280.966389 15.191129 BFGS: 175 16:27:58 279.072370 15.080938 BFGS: 176 16:27:58 277.193224 14.971245 BFGS: 177 16:27:58 275.328802 14.862046 BFGS: 178 16:27:58 273.478960 14.753336 BFGS: 179 16:27:58 271.643561 14.645110 BFGS: 180 16:27:58 269.822468 14.537366 BFGS: 181 16:27:58 268.015550 14.430099 BFGS: 182 16:27:58 266.222682 14.323307 BFGS: 183 16:27:58 264.443737 14.216985 BFGS: 184 16:27:59 262.678594 14.111132 BFGS: 185 16:27:59 260.927134 14.005744 BFGS: 186 16:27:59 259.189240 13.900818 BFGS: 187 16:27:59 257.464800 13.796353 BFGS: 188 16:27:59 255.753700 13.692345 BFGS: 189 16:27:59 254.055833 13.588792 BFGS: 190 16:27:59 252.371091 13.485696 BFGS: 191 16:27:59 250.699294 13.383518 BFGS: 192 16:27:59 249.039751 13.283757 BFGS: 193 16:27:59 247.392394 13.184586 BFGS: 194 16:27:59 245.757141 13.085919 BFGS: 195 16:27:59 244.133129 12.987741 BFGS: 196 16:27:59 242.519558 12.889961 BFGS: 197 16:27:59 240.916390 12.792576 BFGS: 198 16:27:59 239.323585 12.695585 BFGS: 199 16:27:59 237.741106 12.598985 BFGS: 200 16:27:59 236.168912 12.502774 BFGS: 201 16:27:59 234.606962 12.406951 BFGS: 202 16:27:59 233.055218 12.311515 BFGS: 203 16:27:59 231.513640 12.216465 BFGS: 204 16:27:59 229.982189 12.121799 BFGS: 205 16:27:59 228.460826 12.027519 BFGS: 206 16:27:59 226.949513 11.933621 BFGS: 207 16:27:59 225.448214 11.840262 BFGS: 208 16:27:59 223.956851 11.748997 BFGS: 209 16:27:59 222.475567 11.658518 BFGS: 210 16:27:59 221.004356 11.569614 BFGS: 211 16:27:59 219.543417 11.481133 BFGS: 212 16:27:59 218.092696 11.393075 BFGS: 213 16:27:59 216.652138 11.305442 BFGS: 214 16:27:59 215.221680 11.218540 BFGS: 215 16:27:59 213.801180 11.132733 BFGS: 216 16:27:59 212.390406 11.047650 BFGS: 217 16:27:59 210.989106 10.962973 BFGS: 218 16:27:59 209.597230 10.878705 BFGS: 219 16:27:59 208.214733 10.794848 BFGS: 220 16:27:59 206.841572 10.711404 BFGS: 221 16:27:59 205.477708 10.628374 BFGS: 222 16:27:59 204.123092 10.546582 BFGS: 223 16:27:59 202.777814 10.466889 BFGS: 224 16:27:59 201.442324 10.387580 BFGS: 225 16:27:59 200.116534 10.308964 BFGS: 226 16:27:59 198.800144 10.230863 BFGS: 227 16:27:59 197.493035 10.153136 BFGS: 228 16:27:59 196.195114 10.076777 BFGS: 229 16:28:00 194.905939 10.001867 BFGS: 230 16:28:00 193.625053 9.927508 BFGS: 231 16:28:00 192.352386 9.853509 BFGS: 232 16:28:00 191.087908 9.779867 BFGS: 233 16:28:00 189.831586 9.706580 BFGS: 234 16:28:00 188.583393 9.633642 BFGS: 235 16:28:00 187.343298 9.561051 BFGS: 236 16:28:00 186.111258 9.488813 BFGS: 237 16:28:00 184.886878 9.417029 BFGS: 238 16:28:00 183.669645 9.345727 BFGS: 239 16:28:00 182.459499 9.275236 BFGS: 240 16:28:00 181.256385 9.205048 BFGS: 241 16:28:00 180.060276 9.136051 BFGS: 242 16:28:00 178.871209 9.068066 BFGS: 243 16:28:00 177.689266 9.000380 BFGS: 244 16:28:00 176.514427 8.933078 BFGS: 245 16:28:00 175.346568 8.866533 BFGS: 246 16:28:00 174.185558 8.800301 BFGS: 247 16:28:00 173.031392 8.734361 BFGS: 248 16:28:00 171.884068 8.668740 BFGS: 249 16:28:00 170.743362 8.607720 BFGS: 250 16:28:00 169.608642 8.547436 BFGS: 251 16:28:00 168.479915 8.487384 BFGS: 252 16:28:00 167.357149 8.428285 BFGS: 253 16:28:00 166.240377 8.370326 BFGS: 254 16:28:00 165.129651 8.313080 BFGS: 255 16:28:00 164.024933 8.256030 BFGS: 256 16:28:00 162.926235 8.199173 BFGS: 257 16:28:00 161.833568 8.142510 BFGS: 258 16:28:01 160.746944 8.086040 BFGS: 259 16:28:01 159.666377 8.029762 BFGS: 260 16:28:01 158.591880 7.973675 BFGS: 261 16:28:01 157.523469 7.917779 BFGS: 262 16:28:01 156.461159 7.862073 BFGS: 263 16:28:01 155.404964 7.806555 BFGS: 264 16:28:01 154.354900 7.751227 BFGS: 265 16:28:01 153.310982 7.696086 BFGS: 266 16:28:01 152.273227 7.641133 BFGS: 267 16:28:01 151.241651 7.586367 BFGS: 268 16:28:01 150.216268 7.531787 BFGS: 269 16:28:01 149.197095 7.477394 BFGS: 270 16:28:01 148.184148 7.423187 BFGS: 271 16:28:01 147.177440 7.369165 BFGS: 272 16:28:01 146.176988 7.315329 BFGS: 273 16:28:01 145.182805 7.261677 BFGS: 274 16:28:01 144.194906 7.208211 BFGS: 275 16:28:01 143.213303 7.154929 BFGS: 276 16:28:01 142.238008 7.101832 BFGS: 277 16:28:01 141.269034 7.048920 BFGS: 278 16:28:01 140.306392 6.996192 BFGS: 279 16:28:01 139.350091 6.943650 BFGS: 280 16:28:01 138.400140 6.891292 BFGS: 281 16:28:01 137.456547 6.839119 BFGS: 282 16:28:01 136.519274 6.787983 BFGS: 283 16:28:01 135.588139 6.737181 BFGS: 284 16:28:01 134.663117 6.686529 BFGS: 285 16:28:01 133.744206 6.636033 BFGS: 286 16:28:01 132.831406 6.585696 BFGS: 287 16:28:01 131.924712 6.535523 BFGS: 288 16:28:01 131.024123 6.485516 BFGS: 289 16:28:02 130.129633 6.435678 BFGS: 290 16:28:02 129.241220 6.386156 BFGS: 291 16:28:02 128.358914 6.337031 BFGS: 292 16:28:02 127.482930 6.291119 BFGS: 293 16:28:02 126.613237 6.247975 BFGS: 294 16:28:02 125.749688 6.205136 BFGS: 295 16:28:02 124.892222 6.162469 BFGS: 296 16:28:02 124.040819 6.119970 BFGS: 297 16:28:02 123.195459 6.077638 BFGS: 298 16:28:02 122.356119 6.035467 BFGS: 299 16:28:02 121.522776 5.993495 BFGS: 300 16:28:02 120.695366 5.951960 BFGS: 301 16:28:02 119.873993 5.910563 BFGS: 302 16:28:02 119.058631 5.869305 BFGS: 303 16:28:02 118.249257 5.828188 BFGS: 304 16:28:02 117.445844 5.787213 BFGS: 305 16:28:02 116.648366 5.746382 BFGS: 306 16:28:02 115.856795 5.705696 BFGS: 307 16:28:02 115.071098 5.665471 BFGS: 308 16:28:02 114.291110 5.625998 BFGS: 309 16:28:02 113.516673 5.586641 BFGS: 310 16:28:02 112.747761 5.547402 BFGS: 311 16:28:02 111.984350 5.508283 BFGS: 312 16:28:02 111.226363 5.470388 BFGS: 313 16:28:02 110.473555 5.432751 BFGS: 314 16:28:02 109.725945 5.395245 BFGS: 315 16:28:02 108.983489 5.357872 BFGS: 316 16:28:02 108.246217 5.320644 BFGS: 317 16:28:02 107.514123 5.283562 BFGS: 318 16:28:02 106.787181 5.246626 BFGS: 319 16:28:02 106.065367 5.209835 BFGS: 320 16:28:02 105.348655 5.173189 BFGS: 321 16:28:02 104.637020 5.136686 BFGS: 322 16:28:02 103.930440 5.100326 BFGS: 323 16:28:02 103.228888 5.064108 BFGS: 324 16:28:03 102.532343 5.028031 BFGS: 325 16:28:03 101.840747 4.992356 BFGS: 326 16:28:03 101.154072 4.956973 BFGS: 327 16:28:03 100.472340 4.921741 BFGS: 328 16:28:03 99.795508 4.886818 BFGS: 329 16:28:03 99.123584 4.852301 BFGS: 330 16:28:03 98.456745 4.817939 BFGS: 331 16:28:03 97.794884 4.784110 BFGS: 332 16:28:03 97.137657 4.750459 BFGS: 333 16:28:03 96.485019 4.716957 BFGS: 334 16:28:03 95.836941 4.683604 BFGS: 335 16:28:03 95.193397 4.650398 BFGS: 336 16:28:03 94.554361 4.617337 BFGS: 337 16:28:03 93.919809 4.584419 BFGS: 338 16:28:03 93.289717 4.551645 BFGS: 339 16:28:03 92.664064 4.519012 BFGS: 340 16:28:03 92.042826 4.486519 BFGS: 341 16:28:03 91.425984 4.454166 BFGS: 342 16:28:03 90.813516 4.421952 BFGS: 343 16:28:03 90.205401 4.389876 BFGS: 344 16:28:03 89.601620 4.357937 BFGS: 345 16:28:03 89.002152 4.326135 BFGS: 346 16:28:03 88.406979 4.294468 BFGS: 347 16:28:03 87.816081 4.262936 BFGS: 348 16:28:03 87.229433 4.231618 BFGS: 349 16:28:03 86.646949 4.200589 BFGS: 350 16:28:03 86.068588 4.169699 BFGS: 351 16:28:03 85.494331 4.138949 BFGS: 352 16:28:03 84.924159 4.108336 BFGS: 353 16:28:03 84.358052 4.077858 BFGS: 354 16:28:03 83.795992 4.047516 BFGS: 355 16:28:03 83.237962 4.017307 BFGS: 356 16:28:03 82.683897 3.987231 BFGS: 357 16:28:03 82.133691 3.957278 BFGS: 358 16:28:04 81.587326 3.927449 BFGS: 359 16:28:04 81.044785 3.901743 BFGS: 360 16:28:04 80.506050 3.876280 BFGS: 361 16:28:04 79.971103 3.850961 BFGS: 362 16:28:04 79.439872 3.825826 BFGS: 363 16:28:04 78.912371 3.800812 BFGS: 364 16:28:04 78.388523 3.777694 BFGS: 365 16:28:04 77.868290 3.754821 BFGS: 366 16:28:04 77.351646 3.732049 BFGS: 367 16:28:04 76.838566 3.709377 BFGS: 368 16:28:04 76.329029 3.686806 BFGS: 369 16:28:04 75.823014 3.664336 BFGS: 370 16:28:04 75.320502 3.641965 BFGS: 371 16:28:04 74.821474 3.619695 BFGS: 372 16:28:04 74.325892 3.597953 BFGS: 373 16:28:04 73.833667 3.576665 BFGS: 374 16:28:04 73.344782 3.555488 BFGS: 375 16:28:04 72.859217 3.534422 BFGS: 376 16:28:04 72.376953 3.513463 BFGS: 377 16:28:04 71.897972 3.492611 BFGS: 378 16:28:04 71.422255 3.471863 BFGS: 379 16:28:04 70.949786 3.451217 BFGS: 380 16:28:04 70.480547 3.430673 BFGS: 381 16:28:04 70.014522 3.410229 BFGS: 382 16:28:04 69.551693 3.389883 BFGS: 383 16:28:04 69.092045 3.369634 BFGS: 384 16:28:04 68.635562 3.349481 BFGS: 385 16:28:04 68.182226 3.329423 BFGS: 386 16:28:04 67.732024 3.309457 BFGS: 387 16:28:04 67.284938 3.289584 BFGS: 388 16:28:04 66.840954 3.269802 BFGS: 389 16:28:04 66.400056 3.250109 BFGS: 390 16:28:04 65.962229 3.230505 BFGS: 391 16:28:04 65.527459 3.210989 BFGS: 392 16:28:04 65.095729 3.191559 BFGS: 393 16:28:04 64.667007 3.172229 BFGS: 394 16:28:04 64.241183 3.152999 BFGS: 395 16:28:04 63.818234 3.133860 BFGS: 396 16:28:04 63.398144 3.114811 BFGS: 397 16:28:04 62.980898 3.095851 BFGS: 398 16:28:04 62.566483 3.076980 BFGS: 399 16:28:04 62.154883 3.058195 BFGS: 400 16:28:04 61.746077 3.039542 BFGS: 401 16:28:04 61.340049 3.020993 BFGS: 402 16:28:04 60.936787 3.002531 BFGS: 403 16:28:04 60.536277 2.984154 BFGS: 404 16:28:04 60.138444 2.965929 BFGS: 405 16:28:04 59.743204 2.947787 BFGS: 406 16:28:04 59.350524 2.929867 BFGS: 407 16:28:04 58.960342 2.912077 BFGS: 408 16:28:04 58.572682 2.894354 BFGS: 409 16:28:04 58.187525 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727 16:28:14 4.201141 0.424589 BFGS: 728 16:28:14 4.152634 0.421474 BFGS: 729 16:28:14 4.104483 0.418368 BFGS: 730 16:28:14 4.056685 0.415271 BFGS: 731 16:28:14 4.009241 0.412182 BFGS: 732 16:28:14 3.962148 0.409102 BFGS: 733 16:28:14 3.915407 0.406031 BFGS: 734 16:28:14 3.869014 0.402968 BFGS: 735 16:28:14 3.822971 0.399914 BFGS: 736 16:28:14 3.777274 0.396868 BFGS: 737 16:28:14 3.731924 0.393831 BFGS: 738 16:28:14 3.686919 0.390802 BFGS: 739 16:28:14 3.642258 0.387782 BFGS: 740 16:28:14 3.597940 0.384770 BFGS: 741 16:28:14 3.553964 0.381767 BFGS: 742 16:28:14 3.510329 0.378771 BFGS: 743 16:28:14 3.467034 0.375784 BFGS: 744 16:28:14 3.424078 0.372806 BFGS: 745 16:28:14 3.381459 0.369835 BFGS: 746 16:28:14 3.339178 0.366873 BFGS: 747 16:28:14 3.297232 0.363919 BFGS: 748 16:28:14 3.255622 0.360974 BFGS: 749 16:28:14 3.214345 0.358036 BFGS: 750 16:28:14 3.173401 0.355107 BFGS: 751 16:28:14 3.132790 0.352185 BFGS: 752 16:28:14 3.092509 0.349272 BFGS: 753 16:28:14 3.052559 0.346367 BFGS: 754 16:28:15 3.012938 0.343470 BFGS: 755 16:28:15 2.973646 0.340581 BFGS: 756 16:28:15 2.934681 0.337700 BFGS: 757 16:28:15 2.896042 0.334827 BFGS: 758 16:28:15 2.857730 0.331962 BFGS: 759 16:28:15 2.819742 0.329105 BFGS: 760 16:28:15 2.782079 0.326256 BFGS: 761 16:28:15 2.744739 0.323414 BFGS: 762 16:28:15 2.707721 0.320581 BFGS: 763 16:28:15 2.671025 0.317756 BFGS: 764 16:28:15 2.634649 0.314939 BFGS: 765 16:28:15 2.598594 0.312129 BFGS: 766 16:28:15 2.562858 0.309337 BFGS: 767 16:28:15 2.527440 0.306956 BFGS: 768 16:28:15 2.492340 0.304583 BFGS: 769 16:28:15 2.457557 0.302217 BFGS: 770 16:28:15 2.423090 0.299858 BFGS: 771 16:28:15 2.388939 0.297507 BFGS: 772 16:28:15 2.355102 0.295163 BFGS: 773 16:28:15 2.321580 0.292825 BFGS: 774 16:28:15 2.288371 0.290495 BFGS: 775 16:28:15 2.255474 0.288172 BFGS: 776 16:28:15 2.222890 0.285856 BFGS: 777 16:28:15 2.190616 0.283547 BFGS: 778 16:28:15 2.158654 0.281245 BFGS: 779 16:28:15 2.127001 0.278949 BFGS: 780 16:28:15 2.095658 0.276661 BFGS: 781 16:28:15 2.064624 0.274379 BFGS: 782 16:28:15 2.033897 0.272104 BFGS: 783 16:28:15 2.003478 0.269836 BFGS: 784 16:28:15 1.973367 0.267575 BFGS: 785 16:28:15 1.943561 0.265321 BFGS: 786 16:28:15 1.914061 0.263073 BFGS: 787 16:28:15 1.884866 0.260832 BFGS: 788 16:28:15 1.855976 0.258597 BFGS: 789 16:28:16 1.827390 0.256369 BFGS: 790 16:28:16 1.799108 0.254148 BFGS: 791 16:28:16 1.771128 0.251933 BFGS: 792 16:28:16 1.743451 0.249725 BFGS: 793 16:28:16 1.716076 0.247524 BFGS: 794 16:28:16 1.689002 0.245329 BFGS: 795 16:28:16 1.662230 0.243140 BFGS: 796 16:28:16 1.635758 0.240958 BFGS: 797 16:28:16 1.609585 0.238783 BFGS: 798 16:28:16 1.583713 0.236614 BFGS: 799 16:28:16 1.558139 0.234451 BFGS: 800 16:28:16 1.532864 0.232295 BFGS: 801 16:28:16 1.507887 0.230145 BFGS: 802 16:28:16 1.483208 0.228002 BFGS: 803 16:28:16 1.458826 0.225866 BFGS: 804 16:28:16 1.434741 0.223735 BFGS: 805 16:28:16 1.410952 0.221611 BFGS: 806 16:28:16 1.387460 0.219494 BFGS: 807 16:28:16 1.364263 0.217383 BFGS: 808 16:28:16 1.341361 0.215279 BFGS: 809 16:28:16 1.318754 0.213181 BFGS: 810 16:28:16 1.296442 0.211089 BFGS: 811 16:28:16 1.274423 0.209004 BFGS: 812 16:28:16 1.252699 0.206926 BFGS: 813 16:28:16 1.231268 0.204854 BFGS: 814 16:28:16 1.210129 0.202788 BFGS: 815 16:28:16 1.189284 0.200729 BFGS: 816 16:28:16 1.168730 0.198677 BFGS: 817 16:28:16 1.148469 0.196632 BFGS: 818 16:28:16 1.128499 0.194593 BFGS: 819 16:28:16 1.108820 0.192561 BFGS: 820 16:28:16 1.089432 0.190536 BFGS: 821 16:28:16 1.070335 0.188517 BFGS: 822 16:28:16 1.051528 0.186505 BFGS: 823 16:28:16 1.033011 0.184501 BFGS: 824 16:28:17 1.014783 0.182503 BFGS: 825 16:28:17 0.996845 0.180512 BFGS: 826 16:28:17 0.979195 0.178528 BFGS: 827 16:28:17 0.961834 0.176552 BFGS: 828 16:28:17 0.944761 0.174583 BFGS: 829 16:28:17 0.927977 0.172621 BFGS: 830 16:28:17 0.911479 0.170667 BFGS: 831 16:28:17 0.895269 0.168720 BFGS: 832 16:28:17 0.879346 0.166780 BFGS: 833 16:28:17 0.863710 0.164849 BFGS: 834 16:28:17 0.848359 0.162925 BFGS: 835 16:28:17 0.833295 0.161009 BFGS: 836 16:28:17 0.818516 0.159102 BFGS: 837 16:28:17 0.804022 0.157202 BFGS: 838 16:28:17 0.789814 0.155311 BFGS: 839 16:28:17 0.775889 0.153429 BFGS: 840 16:28:17 0.762249 0.151555 BFGS: 841 16:28:17 0.748893 0.149690 BFGS: 842 16:28:17 0.735820 0.147834 BFGS: 843 16:28:17 0.723029 0.145987 BFGS: 844 16:28:17 0.710522 0.144151 BFGS: 845 16:28:17 0.698272 0.142414 BFGS: 846 16:28:17 0.686226 0.140688 BFGS: 847 16:28:17 0.674365 0.138964 BFGS: 848 16:28:17 0.662687 0.137244 BFGS: 849 16:28:17 0.651186 0.135526 BFGS: 850 16:28:17 0.639860 0.133811 BFGS: 851 16:28:17 0.628706 0.132100 BFGS: 852 16:28:17 0.617719 0.130391 BFGS: 853 16:28:17 0.606896 0.128696 BFGS: 854 16:28:17 0.596226 0.127013 BFGS: 855 16:28:17 0.585712 0.125333 BFGS: 856 16:28:17 0.575351 0.123657 BFGS: 857 16:28:18 0.565144 0.121984 BFGS: 858 16:28:18 0.555088 0.120315 BFGS: 859 16:28:18 0.545184 0.118650 BFGS: 860 16:28:18 0.535430 0.116989 BFGS: 861 16:28:18 0.525826 0.115331 BFGS: 862 16:28:18 0.516371 0.113677 BFGS: 863 16:28:18 0.507063 0.112027 BFGS: 864 16:28:18 0.497902 0.110380 BFGS: 865 16:28:18 0.488887 0.108737 BFGS: 866 16:28:18 0.480016 0.107167 BFGS: 867 16:28:18 0.471264 0.105784 BFGS: 868 16:28:18 0.462621 0.104412 BFGS: 869 16:28:18 0.454085 0.103049 BFGS: 870 16:28:18 0.445652 0.101757 BFGS: 871 16:28:18 0.437305 0.100633 BFGS: 872 16:28:18 0.429037 0.099513 BFGS: 873 16:28:18 0.420848 0.098396 BFGS: 874 16:28:18 0.412737 0.097282 BFGS: 875 16:28:18 0.404703 0.096172 BFGS: 876 16:28:18 0.396745 0.095065 BFGS: 877 16:28:18 0.388863 0.093961 BFGS: 878 16:28:18 0.381055 0.092861 BFGS: 879 16:28:18 0.373323 0.091764 BFGS: 880 16:28:18 0.365665 0.090669 BFGS: 881 16:28:18 0.358081 0.089578 BFGS: 882 16:28:18 0.350570 0.088490 BFGS: 883 16:28:18 0.343133 0.087405 BFGS: 884 16:28:18 0.335769 0.086323 BFGS: 885 16:28:18 0.328478 0.085244 BFGS: 886 16:28:18 0.321260 0.084168 BFGS: 887 16:28:18 0.314115 0.083095 BFGS: 888 16:28:18 0.307043 0.082025 BFGS: 889 16:28:18 0.300043 0.080957 BFGS: 890 16:28:18 0.293117 0.079893 BFGS: 891 16:28:18 0.286263 0.080226 BFGS: 892 16:28:18 0.279482 0.080606 BFGS: 893 16:28:18 0.272774 0.080938 BFGS: 894 16:28:18 0.266139 0.081224 BFGS: 895 16:28:19 0.259578 0.081465 BFGS: 896 16:28:19 0.253090 0.081660 BFGS: 897 16:28:19 0.246675 0.081810 BFGS: 898 16:28:19 0.240334 0.081917 BFGS: 899 16:28:19 0.234068 0.081980 BFGS: 900 16:28:19 0.227875 0.082002 BFGS: 901 16:28:19 0.221757 0.081982 BFGS: 902 16:28:19 0.215714 0.081921 BFGS: 903 16:28:19 0.209745 0.081820 BFGS: 904 16:28:19 0.203852 0.081680 BFGS: 905 16:28:19 0.198034 0.081501 BFGS: 906 16:28:19 0.192292 0.081285 BFGS: 907 16:28:19 0.186626 0.081031 BFGS: 908 16:28:19 0.181037 0.080740 BFGS: 909 16:28:19 0.175524 0.080413 BFGS: 910 16:28:19 0.170089 0.080051 BFGS: 911 16:28:19 0.164731 0.079654 BFGS: 912 16:28:19 0.159451 0.079223 BFGS: 913 16:28:19 0.154249 0.078758 BFGS: 914 16:28:19 0.149126 0.078260 BFGS: 915 16:28:19 0.144081 0.077729 BFGS: 916 16:28:19 0.139116 0.077119 BFGS: 917 16:28:19 0.134231 0.075954 BFGS: 918 16:28:19 0.129427 0.074794 BFGS: 919 16:28:19 0.124705 0.073637 BFGS: 920 16:28:19 0.120066 0.072484 BFGS: 921 16:28:19 0.115509 0.071334 BFGS: 922 16:28:19 0.111036 0.070186 BFGS: 923 16:28:19 0.106645 0.069041 BFGS: 924 16:28:19 0.102339 0.067897 BFGS: 925 16:28:19 0.098116 0.066755 BFGS: 926 16:28:19 0.093977 0.065614 BFGS: 927 16:28:19 0.089924 0.064474 BFGS: 928 16:28:19 0.085955 0.063335 BFGS: 929 16:28:19 0.082071 0.062195 BFGS: 930 16:28:19 0.078273 0.061055 BFGS: 931 16:28:19 0.074562 0.059915 BFGS: 932 16:28:19 0.070936 0.058774 BFGS: 933 16:28:19 0.067397 0.057632 BFGS: 934 16:28:19 0.063945 0.056488 BFGS: 935 16:28:19 0.060581 0.055342 BFGS: 936 16:28:19 0.057304 0.054194 BFGS: 937 16:28:19 0.054116 0.053043 BFGS: 938 16:28:19 0.051016 0.051889 BFGS: 939 16:28:19 0.048004 0.050732 BFGS: 940 16:28:19 0.045082 0.049571 BFGS: 941 16:28:19 0.042249 0.048407 BFGS: 942 16:28:19 0.039506 0.047238 BFGS: 943 16:28:19 0.036853 0.046064 BFGS: 944 16:28:19 0.034290 0.044885 BFGS: 945 16:28:19 0.031818 0.043700 BFGS: 946 16:28:19 0.029437 0.042509 BFGS: 947 16:28:19 0.027148 0.041312 BFGS: 948 16:28:19 0.024950 0.040109 BFGS: 949 16:28:19 0.022845 0.038897 BFGS: 950 16:28:19 0.020831 0.037678 BFGS: 951 16:28:19 0.018911 0.036451 BFGS: 952 16:28:19 0.017083 0.035215 BFGS: 953 16:28:19 0.015348 0.033969 BFGS: 954 16:28:19 0.013707 0.032713 BFGS: 955 16:28:19 0.012159 0.031446 BFGS: 956 16:28:19 0.010706 0.030168 BFGS: 957 16:28:19 0.009347 0.028876 BFGS: 958 16:28:19 0.008082 0.027572 BFGS: 959 16:28:19 0.006911 0.026252 BFGS: 960 16:28:19 0.005836 0.024917 BFGS: 961 16:28:19 0.004856 0.023564 BFGS: 962 16:28:19 0.003971 0.022191 BFGS: 963 16:28:19 0.003181 0.020797 BFGS: 964 16:28:19 0.002485 0.019379 BFGS: 965 16:28:19 0.001879 0.017920 BFGS: 966 16:28:19 0.001363 0.016412 BFGS: 967 16:28:19 0.000936 0.014846 BFGS: 968 16:28:19 0.000597 0.013212 BFGS: 969 16:28:19 0.000347 0.011494 BFGS: 970 16:28:19 0.000184 0.009657 BFGS: 971 16:28:19 0.000102 0.007622 BFGS: 972 16:28:19 0.000060 0.005828 BFGS: 973 16:28:19 0.000022 0.003514 BFGS: 974 16:28:19 0.000003 0.001200 BFGS: 975 16:28:19 0.000000 0.000000 BFGS: 976 16:28:19 -0.000000 0.000000 Minimization converged after 976 steps. Maximum force component: 1.4082279030087325e-11 eV/Angstrom Maximum stress component: 3.26275643675606e-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 0.00000000e+00 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 9.86334680e-33 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 3.74807179e-32 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([[56.042748223681535, -1.0925087414028312e-16, -2.8661204673935927], [-2.294863172813001e-17, 12.49672336446909, 3.4622145911221433e-16], [2.063533703409484, 5.512810431735778e-16, 24.411930635045064]]) 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] [-1.47118657e-12 3.20117818e-28 1.40822790e-11] [ 1.47118657e-12 -3.20117818e-28 -1.40822790e-11] [-1.47118657e-12 3.20117818e-28 1.40822790e-11] [ 1.47118657e-12 -3.20117818e-28 -1.40822790e-11] [-1.47118657e-12 3.20117818e-28 1.40822790e-11] [ 1.47118657e-12 -3.20117818e-28 -1.40822790e-11] [-1.47118657e-12 3.20117818e-28 1.40822790e-11] [ 1.47118657e-12 -3.20117818e-28 -1.40822790e-11]] stress = [-3.56101879e-16 -4.18294008e-47 -3.26275644e-14 8.84164574e-33 3.40862685e-15 -9.23693558e-34] 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