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 16:18:28 1233.854849 85.4074 BFGS: 1 16:18:28 1221.135230 84.3381 BFGS: 2 16:18:28 1208.635269 83.2856 BFGS: 3 16:18:28 1196.344841 82.2489 BFGS: 4 16:18:28 1184.249492 81.2250 BFGS: 5 16:18:28 1172.329001 80.2140 BFGS: 6 16:18:28 1160.557803 79.2196 BFGS: 7 16:18:28 1148.934367 78.2376 BFGS: 8 16:18:28 1137.447427 77.2693 BFGS: 9 16:18:28 1126.100777 76.3301 BFGS: 10 16:18:28 1114.915971 75.4015 BFGS: 11 16:18:28 1103.882965 74.5063 BFGS: 12 16:18:28 1093.022675 73.6298 BFGS: 13 16:18:28 1082.332156 72.7745 BFGS: 14 16:18:28 1071.820995 71.9340 BFGS: 15 16:18:28 1061.469392 71.1050 BFGS: 16 16:18:28 1051.259679 70.2864 BFGS: 17 16:18:28 1041.177897 69.4763 BFGS: 18 16:18:28 1031.217344 68.6757 BFGS: 19 16:18:28 1021.373401 67.8835 BFGS: 20 16:18:28 1011.635387 67.0978 BFGS: 21 16:18:28 1002.001709 66.3181 BFGS: 22 16:18:28 992.471437 65.5471 BFGS: 23 16:18:28 983.036794 64.7834 BFGS: 24 16:18:28 973.695754 64.0256 BFGS: 25 16:18:28 964.448814 63.2740 BFGS: 26 16:18:28 955.293307 62.5281 BFGS: 27 16:18:28 946.229044 61.7927 BFGS: 28 16:18:28 937.247005 61.0646 BFGS: 29 16:18:28 928.346844 60.3457 BFGS: 30 16:18:28 919.528260 59.6322 BFGS: 31 16:18:28 910.791257 58.9261 BFGS: 32 16:18:28 902.126446 58.2282 BFGS: 33 16:18:28 893.536496 57.5350 BFGS: 34 16:18:28 885.022196 56.8463 BFGS: 35 16:18:28 876.584613 56.1767 BFGS: 36 16:18:28 868.231098 55.5234 BFGS: 37 16:18:28 859.956395 54.8798 BFGS: 38 16:18:28 851.768733 54.2521 BFGS: 39 16:18:28 843.675907 53.6373 BFGS: 40 16:18:28 835.674612 53.0285 BFGS: 41 16:18:28 827.762985 52.4378 BFGS: 42 16:18:28 819.938968 51.8558 BFGS: 43 16:18:28 812.198674 51.2820 BFGS: 44 16:18:28 804.545222 50.7138 BFGS: 45 16:18:28 796.974240 50.1499 BFGS: 46 16:18:28 789.483611 49.5900 BFGS: 47 16:18:28 782.074654 49.0344 BFGS: 48 16:18:28 774.762659 48.4844 BFGS: 49 16:18:28 767.546185 47.9421 BFGS: 50 16:18:28 760.427178 47.4136 BFGS: 51 16:18:28 753.397974 46.8905 BFGS: 52 16:18:28 746.456466 46.3754 BFGS: 53 16:18:28 739.602395 45.8676 BFGS: 54 16:18:28 732.832875 45.3693 BFGS: 55 16:18:28 726.140728 44.8775 BFGS: 56 16:18:28 719.521731 44.3953 BFGS: 57 16:18:28 712.970372 43.9167 BFGS: 58 16:18:28 706.483515 43.4421 BFGS: 59 16:18:28 700.059416 42.9711 BFGS: 60 16:18:28 693.697551 42.5043 BFGS: 61 16:18:28 687.406173 42.0431 BFGS: 62 16:18:28 681.183594 41.5878 BFGS: 63 16:18:28 675.027687 41.1380 BFGS: 64 16:18:28 668.936011 40.6935 BFGS: 65 16:18:28 662.906480 40.2621 BFGS: 66 16:18:28 656.937747 39.8361 BFGS: 67 16:18:28 651.032735 39.4174 BFGS: 68 16:18:28 645.185373 39.0031 BFGS: 69 16:18:28 639.393650 38.5923 BFGS: 70 16:18:28 633.656802 38.1849 BFGS: 71 16:18:28 627.974153 37.7831 BFGS: 72 16:18:28 622.342853 37.3869 BFGS: 73 16:18:28 616.762224 36.9945 BFGS: 74 16:18:28 611.231701 36.6064 BFGS: 75 16:18:28 605.750196 36.2223 BFGS: 76 16:18:28 600.318322 35.8471 BFGS: 77 16:18:28 594.931940 35.4760 BFGS: 78 16:18:29 589.607361 35.1083 BFGS: 79 16:18:29 584.342847 34.7456 BFGS: 80 16:18:29 579.136392 34.3926 BFGS: 81 16:18:29 573.992809 34.0423 BFGS: 82 16:18:29 568.912588 33.6944 BFGS: 83 16:18:29 563.895406 33.3495 BFGS: 84 16:18:29 558.933583 33.0069 BFGS: 85 16:18:29 554.027297 32.6672 BFGS: 86 16:18:29 549.176508 32.3338 BFGS: 87 16:18:29 544.378464 32.0111 BFGS: 88 16:18:29 539.637343 31.6936 BFGS: 89 16:18:29 534.955171 31.3800 BFGS: 90 16:18:29 530.330320 31.0689 BFGS: 91 16:18:29 525.761726 30.7658 BFGS: 92 16:18:29 521.253046 30.4643 BFGS: 93 16:18:29 516.802472 30.1644 BFGS: 94 16:18:29 512.405669 29.8658 BFGS: 95 16:18:29 508.060972 29.5687 BFGS: 96 16:18:29 503.766873 29.2727 BFGS: 97 16:18:29 499.520469 28.9796 BFGS: 98 16:18:29 495.319224 28.6919 BFGS: 99 16:18:29 491.162759 28.4098 BFGS: 100 16:18:29 487.047055 28.1289 BFGS: 101 16:18:29 482.971475 27.8486 BFGS: 102 16:18:29 478.935277 27.5688 BFGS: 103 16:18:29 474.937775 27.2897 BFGS: 104 16:18:29 470.978342 27.0124 BFGS: 105 16:18:29 467.056557 26.7446 BFGS: 106 16:18:29 463.178263 26.4780 BFGS: 107 16:18:29 459.349409 26.2173 BFGS: 108 16:18:29 455.569843 25.9610 BFGS: 109 16:18:29 451.838495 25.7064 BFGS: 110 16:18:29 448.158916 25.4538 BFGS: 111 16:18:29 444.530900 25.2031 BFGS: 112 16:18:29 440.953911 24.9545 BFGS: 113 16:18:29 437.427298 24.7103 BFGS: 114 16:18:29 433.947394 24.4872 BFGS: 115 16:18:29 430.502576 24.2667 BFGS: 116 16:18:29 427.092859 24.0484 BFGS: 117 16:18:29 423.719465 23.8313 BFGS: 118 16:18:29 420.382248 23.6153 BFGS: 119 16:18:29 417.080968 23.4005 BFGS: 120 16:18:29 413.815301 23.1869 BFGS: 121 16:18:29 410.584843 22.9747 BFGS: 122 16:18:29 407.389128 22.7637 BFGS: 123 16:18:29 404.227629 22.5540 BFGS: 124 16:18:29 401.099756 22.3456 BFGS: 125 16:18:29 398.004596 22.1386 BFGS: 126 16:18:29 394.941443 21.9349 BFGS: 127 16:18:29 391.909060 21.7328 BFGS: 128 16:18:29 388.912800 21.5406 BFGS: 129 16:18:29 385.958363 21.3663 BFGS: 130 16:18:29 383.045308 21.1927 BFGS: 131 16:18:29 380.172378 21.0200 BFGS: 132 16:18:29 377.338154 20.8482 BFGS: 133 16:18:29 374.539545 20.6775 BFGS: 134 16:18:29 371.774773 20.5099 BFGS: 135 16:18:29 369.041551 20.3468 BFGS: 136 16:18:29 366.339198 20.1847 BFGS: 137 16:18:29 363.667012 20.0234 BFGS: 138 16:18:29 361.023881 19.8688 BFGS: 139 16:18:29 358.409085 19.7150 BFGS: 140 16:18:29 355.822103 19.5619 BFGS: 141 16:18:29 353.262416 19.4095 BFGS: 142 16:18:29 350.729502 19.2576 BFGS: 143 16:18:29 348.222798 19.1071 BFGS: 144 16:18:29 345.741098 18.9585 BFGS: 145 16:18:29 343.283396 18.8113 BFGS: 146 16:18:29 340.848725 18.6649 BFGS: 147 16:18:29 338.436443 18.5221 BFGS: 148 16:18:29 336.046590 18.3889 BFGS: 149 16:18:29 333.681494 18.2569 BFGS: 150 16:18:29 331.340777 18.1254 BFGS: 151 16:18:29 329.023870 17.9943 BFGS: 152 16:18:29 326.730254 17.8638 BFGS: 153 16:18:29 324.459445 17.7337 BFGS: 154 16:18:29 322.210835 17.6044 BFGS: 155 16:18:29 319.982527 17.4762 BFGS: 156 16:18:29 317.773873 17.3485 BFGS: 157 16:18:29 315.584537 17.2213 BFGS: 158 16:18:29 313.414221 17.0947 BFGS: 159 16:18:29 311.262231 16.9695 BFGS: 160 16:18:29 309.127623 16.8447 BFGS: 161 16:18:29 307.010186 16.7204 BFGS: 162 16:18:29 304.909717 16.5966 BFGS: 163 16:18:29 302.826018 16.4733 BFGS: 164 16:18:29 300.758900 16.3504 BFGS: 165 16:18:29 298.708176 16.2280 BFGS: 166 16:18:29 296.673668 16.1061 BFGS: 167 16:18:29 294.655200 15.9846 BFGS: 168 16:18:29 292.652205 15.8688 BFGS: 169 16:18:29 290.665308 15.7538 BFGS: 170 16:18:29 288.694382 15.6393 BFGS: 171 16:18:29 286.739246 15.5253 BFGS: 172 16:18:29 284.799676 15.4130 BFGS: 173 16:18:29 282.875436 15.3018 BFGS: 174 16:18:29 280.966389 15.1911 BFGS: 175 16:18:30 279.072370 15.0809 BFGS: 176 16:18:30 277.193224 14.9712 BFGS: 177 16:18:30 275.328802 14.8620 BFGS: 178 16:18:30 273.478960 14.7533 BFGS: 179 16:18:30 271.643561 14.6451 BFGS: 180 16:18:30 269.822468 14.5374 BFGS: 181 16:18:30 268.015550 14.4301 BFGS: 182 16:18:30 266.222682 14.3233 BFGS: 183 16:18:30 264.443737 14.2170 BFGS: 184 16:18:30 262.678594 14.1111 BFGS: 185 16:18:30 260.927134 14.0057 BFGS: 186 16:18:30 259.189240 13.9008 BFGS: 187 16:18:30 257.464800 13.7964 BFGS: 188 16:18:30 255.753700 13.6923 BFGS: 189 16:18:30 254.055833 13.5888 BFGS: 190 16:18:30 252.371091 13.4857 BFGS: 191 16:18:30 250.699294 13.3835 BFGS: 192 16:18:30 249.039751 13.2838 BFGS: 193 16:18:30 247.392394 13.1846 BFGS: 194 16:18:30 245.757141 13.0859 BFGS: 195 16:18:30 244.133129 12.9877 BFGS: 196 16:18:30 242.519558 12.8900 BFGS: 197 16:18:30 240.916390 12.7926 BFGS: 198 16:18:30 239.323585 12.6956 BFGS: 199 16:18:30 237.741106 12.5990 BFGS: 200 16:18:30 236.168912 12.5028 BFGS: 201 16:18:30 234.606962 12.4070 BFGS: 202 16:18:30 233.055218 12.3115 BFGS: 203 16:18:30 231.513640 12.2165 BFGS: 204 16:18:30 229.982189 12.1218 BFGS: 205 16:18:30 228.460826 12.0275 BFGS: 206 16:18:30 226.949513 11.9336 BFGS: 207 16:18:30 225.448214 11.8403 BFGS: 208 16:18:30 223.956851 11.7490 BFGS: 209 16:18:30 222.475567 11.6585 BFGS: 210 16:18:30 221.004356 11.5696 BFGS: 211 16:18:30 219.543417 11.4811 BFGS: 212 16:18:30 218.092696 11.3931 BFGS: 213 16:18:30 216.652138 11.3054 BFGS: 214 16:18:30 215.221680 11.2185 BFGS: 215 16:18:30 213.801180 11.1327 BFGS: 216 16:18:30 212.390406 11.0477 BFGS: 217 16:18:30 210.989106 10.9630 BFGS: 218 16:18:30 209.597230 10.8787 BFGS: 219 16:18:30 208.214733 10.7948 BFGS: 220 16:18:30 206.841572 10.7114 BFGS: 221 16:18:30 205.477708 10.6284 BFGS: 222 16:18:30 204.123092 10.5466 BFGS: 223 16:18:30 202.777814 10.4669 BFGS: 224 16:18:30 201.442324 10.3876 BFGS: 225 16:18:30 200.116534 10.3090 BFGS: 226 16:18:30 198.800144 10.2309 BFGS: 227 16:18:30 197.493035 10.1531 BFGS: 228 16:18:30 196.195114 10.0768 BFGS: 229 16:18:30 194.905939 10.0019 BFGS: 230 16:18:30 193.625053 9.9275 BFGS: 231 16:18:30 192.352386 9.8535 BFGS: 232 16:18:30 191.087908 9.7799 BFGS: 233 16:18:30 189.831586 9.7066 BFGS: 234 16:18:30 188.583393 9.6336 BFGS: 235 16:18:30 187.343298 9.5611 BFGS: 236 16:18:30 186.111258 9.4888 BFGS: 237 16:18:30 184.886878 9.4170 BFGS: 238 16:18:30 183.669645 9.3457 BFGS: 239 16:18:30 182.459499 9.2752 BFGS: 240 16:18:30 181.256385 9.2050 BFGS: 241 16:18:30 180.060276 9.1361 BFGS: 242 16:18:30 178.871209 9.0681 BFGS: 243 16:18:30 177.689266 9.0004 BFGS: 244 16:18:30 176.514427 8.9331 BFGS: 245 16:18:30 175.346568 8.8665 BFGS: 246 16:18:30 174.185558 8.8003 BFGS: 247 16:18:30 173.031392 8.7344 BFGS: 248 16:18:30 171.884068 8.6687 BFGS: 249 16:18:30 170.743362 8.6077 BFGS: 250 16:18:30 169.608642 8.5474 BFGS: 251 16:18:30 168.479915 8.4874 BFGS: 252 16:18:30 167.357149 8.4283 BFGS: 253 16:18:30 166.240377 8.3703 BFGS: 254 16:18:30 165.129651 8.3131 BFGS: 255 16:18:30 164.024933 8.2560 BFGS: 256 16:18:30 162.926235 8.1992 BFGS: 257 16:18:30 161.833568 8.1425 BFGS: 258 16:18:30 160.746944 8.0860 BFGS: 259 16:18:30 159.666377 8.0298 BFGS: 260 16:18:30 158.591880 7.9737 BFGS: 261 16:18:30 157.523469 7.9178 BFGS: 262 16:18:30 156.461159 7.8621 BFGS: 263 16:18:30 155.404964 7.8066 BFGS: 264 16:18:30 154.354900 7.7512 BFGS: 265 16:18:30 153.310982 7.6961 BFGS: 266 16:18:30 152.273227 7.6411 BFGS: 267 16:18:30 151.241651 7.5864 BFGS: 268 16:18:30 150.216268 7.5318 BFGS: 269 16:18:30 149.197095 7.4774 BFGS: 270 16:18:30 148.184148 7.4232 BFGS: 271 16:18:30 147.177440 7.3692 BFGS: 272 16:18:30 146.176988 7.3153 BFGS: 273 16:18:30 145.182805 7.2617 BFGS: 274 16:18:30 144.194906 7.2082 BFGS: 275 16:18:30 143.213303 7.1549 BFGS: 276 16:18:30 142.238008 7.1018 BFGS: 277 16:18:30 141.269034 7.0489 BFGS: 278 16:18:30 140.306392 6.9962 BFGS: 279 16:18:30 139.350091 6.9436 BFGS: 280 16:18:30 138.400140 6.8913 BFGS: 281 16:18:30 137.456547 6.8391 BFGS: 282 16:18:30 136.519274 6.7880 BFGS: 283 16:18:30 135.588139 6.7372 BFGS: 284 16:18:30 134.663117 6.6865 BFGS: 285 16:18:30 133.744206 6.6360 BFGS: 286 16:18:30 132.831406 6.5857 BFGS: 287 16:18:30 131.924712 6.5355 BFGS: 288 16:18:30 131.024123 6.4855 BFGS: 289 16:18:30 130.129633 6.4357 BFGS: 290 16:18:30 129.241220 6.3862 BFGS: 291 16:18:30 128.358914 6.3370 BFGS: 292 16:18:30 127.482930 6.2911 BFGS: 293 16:18:30 126.613237 6.2480 BFGS: 294 16:18:30 125.749688 6.2051 BFGS: 295 16:18:30 124.892222 6.1625 BFGS: 296 16:18:30 124.040819 6.1200 BFGS: 297 16:18:30 123.195459 6.0776 BFGS: 298 16:18:30 122.356119 6.0355 BFGS: 299 16:18:30 121.522776 5.9935 BFGS: 300 16:18:30 120.695366 5.9520 BFGS: 301 16:18:30 119.873993 5.9106 BFGS: 302 16:18:30 119.058631 5.8693 BFGS: 303 16:18:30 118.249257 5.8282 BFGS: 304 16:18:30 117.445844 5.7872 BFGS: 305 16:18:30 116.648366 5.7464 BFGS: 306 16:18:30 115.856795 5.7057 BFGS: 307 16:18:30 115.071098 5.6655 BFGS: 308 16:18:30 114.291110 5.6260 BFGS: 309 16:18:30 113.516673 5.5866 BFGS: 310 16:18:30 112.747761 5.5474 BFGS: 311 16:18:30 111.984350 5.5083 BFGS: 312 16:18:30 111.226363 5.4704 BFGS: 313 16:18:30 110.473555 5.4328 BFGS: 314 16:18:30 109.725945 5.3952 BFGS: 315 16:18:30 108.983489 5.3579 BFGS: 316 16:18:30 108.246217 5.3206 BFGS: 317 16:18:30 107.514123 5.2836 BFGS: 318 16:18:30 106.787181 5.2466 BFGS: 319 16:18:30 106.065367 5.2098 BFGS: 320 16:18:30 105.348655 5.1732 BFGS: 321 16:18:30 104.637020 5.1367 BFGS: 322 16:18:30 103.930440 5.1003 BFGS: 323 16:18:30 103.228888 5.0641 BFGS: 324 16:18:30 102.532343 5.0280 BFGS: 325 16:18:30 101.840747 4.9924 BFGS: 326 16:18:30 101.154072 4.9570 BFGS: 327 16:18:30 100.472340 4.9217 BFGS: 328 16:18:30 99.795508 4.8868 BFGS: 329 16:18:30 99.123584 4.8523 BFGS: 330 16:18:30 98.456745 4.8179 BFGS: 331 16:18:31 97.794884 4.7841 BFGS: 332 16:18:31 97.137657 4.7505 BFGS: 333 16:18:31 96.485019 4.7170 BFGS: 334 16:18:31 95.836941 4.6836 BFGS: 335 16:18:31 95.193397 4.6504 BFGS: 336 16:18:31 94.554361 4.6173 BFGS: 337 16:18:31 93.919809 4.5844 BFGS: 338 16:18:31 93.289717 4.5516 BFGS: 339 16:18:31 92.664064 4.5190 BFGS: 340 16:18:31 92.042826 4.4865 BFGS: 341 16:18:31 91.425984 4.4542 BFGS: 342 16:18:31 90.813516 4.4220 BFGS: 343 16:18:31 90.205401 4.3899 BFGS: 344 16:18:31 89.601620 4.3579 BFGS: 345 16:18:31 89.002152 4.3261 BFGS: 346 16:18:31 88.406979 4.2945 BFGS: 347 16:18:31 87.816081 4.2629 BFGS: 348 16:18:31 87.229433 4.2316 BFGS: 349 16:18:31 86.646949 4.2006 BFGS: 350 16:18:31 86.068588 4.1697 BFGS: 351 16:18:31 85.494331 4.1389 BFGS: 352 16:18:31 84.924159 4.1083 BFGS: 353 16:18:31 84.358052 4.0779 BFGS: 354 16:18:31 83.795992 4.0475 BFGS: 355 16:18:31 83.237962 4.0173 BFGS: 356 16:18:31 82.683897 3.9872 BFGS: 357 16:18:31 82.133691 3.9573 BFGS: 358 16:18:31 81.587326 3.9274 BFGS: 359 16:18:31 81.044785 3.9017 BFGS: 360 16:18:31 80.506050 3.8763 BFGS: 361 16:18:31 79.971103 3.8510 BFGS: 362 16:18:31 79.439872 3.8258 BFGS: 363 16:18:31 78.912371 3.8008 BFGS: 364 16:18:31 78.388523 3.7777 BFGS: 365 16:18:31 77.868290 3.7548 BFGS: 366 16:18:31 77.351646 3.7320 BFGS: 367 16:18:31 76.838566 3.7094 BFGS: 368 16:18:31 76.329029 3.6868 BFGS: 369 16:18:31 75.823014 3.6643 BFGS: 370 16:18:31 75.320502 3.6420 BFGS: 371 16:18:31 74.821474 3.6197 BFGS: 372 16:18:31 74.325892 3.5980 BFGS: 373 16:18:31 73.833667 3.5767 BFGS: 374 16:18:31 73.344782 3.5555 BFGS: 375 16:18:31 72.859217 3.5344 BFGS: 376 16:18:31 72.376953 3.5135 BFGS: 377 16:18:31 71.897972 3.4926 BFGS: 378 16:18:31 71.422255 3.4719 BFGS: 379 16:18:31 70.949786 3.4512 BFGS: 380 16:18:31 70.480547 3.4307 BFGS: 381 16:18:31 70.014522 3.4102 BFGS: 382 16:18:31 69.551693 3.3899 BFGS: 383 16:18:31 69.092045 3.3696 BFGS: 384 16:18:31 68.635562 3.3495 BFGS: 385 16:18:31 68.182226 3.3294 BFGS: 386 16:18:31 67.732024 3.3095 BFGS: 387 16:18:31 67.284938 3.2896 BFGS: 388 16:18:31 66.840954 3.2698 BFGS: 389 16:18:31 66.400056 3.2501 BFGS: 390 16:18:31 65.962229 3.2305 BFGS: 391 16:18:31 65.527459 3.2110 BFGS: 392 16:18:31 65.095729 3.1916 BFGS: 393 16:18:31 64.667007 3.1722 BFGS: 394 16:18:31 64.241183 3.1530 BFGS: 395 16:18:31 63.818234 3.1339 BFGS: 396 16:18:31 63.398144 3.1148 BFGS: 397 16:18:31 62.980898 3.0959 BFGS: 398 16:18:31 62.566483 3.0770 BFGS: 399 16:18:31 62.154883 3.0582 BFGS: 400 16:18:31 61.746077 3.0395 BFGS: 401 16:18:31 61.340049 3.0210 BFGS: 402 16:18:31 60.936787 3.0025 BFGS: 403 16:18:31 60.536277 2.9842 BFGS: 404 16:18:31 60.138444 2.9659 BFGS: 405 16:18:31 59.743204 2.9478 BFGS: 406 16:18:31 59.350524 2.9299 BFGS: 407 16:18:31 58.960342 2.9121 BFGS: 408 16:18:31 58.572682 2.8944 BFGS: 409 16:18:31 58.187525 2.8767 BFGS: 410 16:18:31 57.804851 2.8591 BFGS: 411 16:18:31 57.424642 2.8416 BFGS: 412 16:18:31 57.046879 2.8241 BFGS: 413 16:18:31 56.671524 2.8072 BFGS: 414 16:18:31 56.298555 2.7903 BFGS: 415 16:18:31 55.927955 2.7734 BFGS: 416 16:18:31 55.559711 2.7567 BFGS: 417 16:18:31 55.193809 2.7400 BFGS: 418 16:18:31 54.830235 2.7234 BFGS: 419 16:18:31 54.468977 2.7069 BFGS: 420 16:18:31 54.110022 2.6904 BFGS: 421 16:18:31 53.753359 2.6740 BFGS: 422 16:18:31 53.398976 2.6576 BFGS: 423 16:18:31 53.046861 2.6414 BFGS: 424 16:18:31 52.697004 2.6252 BFGS: 425 16:18:31 52.349394 2.6090 BFGS: 426 16:18:31 52.004018 2.5931 BFGS: 427 16:18:31 51.660807 2.5781 BFGS: 428 16:18:31 51.319624 2.5637 BFGS: 429 16:18:31 50.980378 2.5494 BFGS: 430 16:18:31 50.643055 2.5351 BFGS: 431 16:18:31 50.307643 2.5208 BFGS: 432 16:18:31 49.974128 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BFGS: 769 16:18:33 2.457557 0.3022 BFGS: 770 16:18:33 2.423090 0.2999 BFGS: 771 16:18:33 2.388939 0.2975 BFGS: 772 16:18:33 2.355102 0.2952 BFGS: 773 16:18:33 2.321580 0.2928 BFGS: 774 16:18:33 2.288371 0.2905 BFGS: 775 16:18:33 2.255474 0.2882 BFGS: 776 16:18:33 2.222890 0.2859 BFGS: 777 16:18:33 2.190616 0.2835 BFGS: 778 16:18:33 2.158654 0.2812 BFGS: 779 16:18:33 2.127001 0.2789 BFGS: 780 16:18:33 2.095658 0.2767 BFGS: 781 16:18:33 2.064624 0.2744 BFGS: 782 16:18:33 2.033897 0.2721 BFGS: 783 16:18:33 2.003478 0.2698 BFGS: 784 16:18:33 1.973367 0.2676 BFGS: 785 16:18:33 1.943561 0.2653 BFGS: 786 16:18:33 1.914061 0.2631 BFGS: 787 16:18:33 1.884866 0.2608 BFGS: 788 16:18:33 1.855976 0.2586 BFGS: 789 16:18:33 1.827390 0.2564 BFGS: 790 16:18:33 1.799108 0.2541 BFGS: 791 16:18:33 1.771128 0.2519 BFGS: 792 16:18:33 1.743451 0.2497 BFGS: 793 16:18:33 1.716076 0.2475 BFGS: 794 16:18:33 1.689002 0.2453 BFGS: 795 16:18:33 1.662230 0.2431 BFGS: 796 16:18:33 1.635758 0.2410 BFGS: 797 16:18:33 1.609585 0.2388 BFGS: 798 16:18:33 1.583713 0.2366 BFGS: 799 16:18:33 1.558139 0.2345 BFGS: 800 16:18:33 1.532864 0.2323 BFGS: 801 16:18:33 1.507887 0.2301 BFGS: 802 16:18:33 1.483208 0.2280 BFGS: 803 16:18:33 1.458826 0.2259 BFGS: 804 16:18:33 1.434741 0.2237 BFGS: 805 16:18:33 1.410952 0.2216 BFGS: 806 16:18:33 1.387460 0.2195 BFGS: 807 16:18:33 1.364263 0.2174 BFGS: 808 16:18:33 1.341361 0.2153 BFGS: 809 16:18:33 1.318754 0.2132 BFGS: 810 16:18:33 1.296442 0.2111 BFGS: 811 16:18:33 1.274423 0.2090 BFGS: 812 16:18:33 1.252699 0.2069 BFGS: 813 16:18:33 1.231268 0.2049 BFGS: 814 16:18:33 1.210129 0.2028 BFGS: 815 16:18:33 1.189284 0.2007 BFGS: 816 16:18:33 1.168730 0.1987 BFGS: 817 16:18:33 1.148469 0.1966 BFGS: 818 16:18:33 1.128499 0.1946 BFGS: 819 16:18:33 1.108820 0.1926 BFGS: 820 16:18:33 1.089432 0.1905 BFGS: 821 16:18:33 1.070335 0.1885 BFGS: 822 16:18:33 1.051528 0.1865 BFGS: 823 16:18:33 1.033011 0.1845 BFGS: 824 16:18:33 1.014783 0.1825 BFGS: 825 16:18:33 0.996845 0.1805 BFGS: 826 16:18:33 0.979195 0.1785 BFGS: 827 16:18:33 0.961834 0.1766 BFGS: 828 16:18:33 0.944761 0.1746 BFGS: 829 16:18:33 0.927977 0.1726 BFGS: 830 16:18:33 0.911479 0.1707 BFGS: 831 16:18:33 0.895269 0.1687 BFGS: 832 16:18:33 0.879346 0.1668 BFGS: 833 16:18:33 0.863710 0.1648 BFGS: 834 16:18:33 0.848359 0.1629 BFGS: 835 16:18:33 0.833295 0.1610 BFGS: 836 16:18:33 0.818516 0.1591 BFGS: 837 16:18:33 0.804022 0.1572 BFGS: 838 16:18:33 0.789814 0.1553 BFGS: 839 16:18:33 0.775889 0.1534 BFGS: 840 16:18:33 0.762249 0.1516 BFGS: 841 16:18:33 0.748893 0.1497 BFGS: 842 16:18:33 0.735820 0.1478 BFGS: 843 16:18:33 0.723029 0.1460 BFGS: 844 16:18:33 0.710522 0.1442 BFGS: 845 16:18:33 0.698272 0.1424 BFGS: 846 16:18:33 0.686226 0.1407 BFGS: 847 16:18:33 0.674365 0.1390 BFGS: 848 16:18:33 0.662687 0.1372 BFGS: 849 16:18:33 0.651186 0.1355 BFGS: 850 16:18:33 0.639860 0.1338 BFGS: 851 16:18:33 0.628706 0.1321 BFGS: 852 16:18:33 0.617719 0.1304 BFGS: 853 16:18:33 0.606896 0.1287 BFGS: 854 16:18:33 0.596226 0.1270 BFGS: 855 16:18:33 0.585712 0.1253 BFGS: 856 16:18:33 0.575351 0.1237 BFGS: 857 16:18:33 0.565144 0.1220 BFGS: 858 16:18:33 0.555088 0.1203 BFGS: 859 16:18:33 0.545184 0.1187 BFGS: 860 16:18:33 0.535430 0.1170 BFGS: 861 16:18:33 0.525826 0.1153 BFGS: 862 16:18:33 0.516371 0.1137 BFGS: 863 16:18:33 0.507063 0.1120 BFGS: 864 16:18:33 0.497902 0.1104 BFGS: 865 16:18:33 0.488887 0.1087 BFGS: 866 16:18:33 0.480016 0.1072 BFGS: 867 16:18:33 0.471264 0.1058 BFGS: 868 16:18:33 0.462621 0.1044 BFGS: 869 16:18:33 0.454085 0.1030 BFGS: 870 16:18:33 0.445652 0.1018 BFGS: 871 16:18:33 0.437305 0.1006 BFGS: 872 16:18:33 0.429037 0.0995 BFGS: 873 16:18:33 0.420848 0.0984 BFGS: 874 16:18:33 0.412737 0.0973 BFGS: 875 16:18:33 0.404703 0.0962 BFGS: 876 16:18:33 0.396745 0.0951 BFGS: 877 16:18:33 0.388863 0.0940 BFGS: 878 16:18:33 0.381055 0.0929 BFGS: 879 16:18:33 0.373323 0.0918 BFGS: 880 16:18:33 0.365665 0.0907 BFGS: 881 16:18:33 0.358081 0.0896 BFGS: 882 16:18:33 0.350570 0.0885 BFGS: 883 16:18:33 0.343133 0.0874 BFGS: 884 16:18:33 0.335769 0.0863 BFGS: 885 16:18:33 0.328478 0.0852 BFGS: 886 16:18:33 0.321260 0.0842 BFGS: 887 16:18:33 0.314115 0.0831 BFGS: 888 16:18:33 0.307043 0.0820 BFGS: 889 16:18:33 0.300043 0.0810 BFGS: 890 16:18:33 0.293117 0.0799 BFGS: 891 16:18:33 0.286263 0.0802 BFGS: 892 16:18:33 0.279482 0.0806 BFGS: 893 16:18:33 0.272774 0.0809 BFGS: 894 16:18:33 0.266139 0.0812 BFGS: 895 16:18:33 0.259578 0.0815 BFGS: 896 16:18:33 0.253090 0.0817 BFGS: 897 16:18:33 0.246675 0.0818 BFGS: 898 16:18:33 0.240334 0.0819 BFGS: 899 16:18:33 0.234068 0.0820 BFGS: 900 16:18:33 0.227875 0.0820 BFGS: 901 16:18:33 0.221757 0.0820 BFGS: 902 16:18:33 0.215714 0.0819 BFGS: 903 16:18:33 0.209745 0.0818 BFGS: 904 16:18:33 0.203852 0.0817 BFGS: 905 16:18:33 0.198034 0.0815 BFGS: 906 16:18:33 0.192292 0.0813 BFGS: 907 16:18:33 0.186626 0.0810 BFGS: 908 16:18:33 0.181037 0.0807 BFGS: 909 16:18:33 0.175524 0.0804 BFGS: 910 16:18:33 0.170089 0.0801 BFGS: 911 16:18:33 0.164731 0.0797 BFGS: 912 16:18:33 0.159451 0.0792 BFGS: 913 16:18:33 0.154249 0.0788 BFGS: 914 16:18:33 0.149126 0.0783 BFGS: 915 16:18:33 0.144081 0.0777 BFGS: 916 16:18:33 0.139116 0.0771 BFGS: 917 16:18:33 0.134231 0.0760 BFGS: 918 16:18:33 0.129427 0.0748 BFGS: 919 16:18:33 0.124705 0.0736 BFGS: 920 16:18:33 0.120066 0.0725 BFGS: 921 16:18:33 0.115509 0.0713 BFGS: 922 16:18:33 0.111036 0.0702 BFGS: 923 16:18:33 0.106645 0.0690 BFGS: 924 16:18:33 0.102339 0.0679 BFGS: 925 16:18:33 0.098116 0.0668 BFGS: 926 16:18:33 0.093977 0.0656 BFGS: 927 16:18:33 0.089924 0.0645 BFGS: 928 16:18:33 0.085955 0.0633 BFGS: 929 16:18:33 0.082071 0.0622 BFGS: 930 16:18:33 0.078273 0.0611 BFGS: 931 16:18:33 0.074562 0.0599 BFGS: 932 16:18:33 0.070936 0.0588 BFGS: 933 16:18:33 0.067397 0.0576 BFGS: 934 16:18:33 0.063945 0.0565 BFGS: 935 16:18:33 0.060581 0.0553 BFGS: 936 16:18:33 0.057304 0.0542 BFGS: 937 16:18:33 0.054116 0.0530 BFGS: 938 16:18:33 0.051016 0.0519 BFGS: 939 16:18:33 0.048004 0.0507 BFGS: 940 16:18:33 0.045082 0.0496 BFGS: 941 16:18:33 0.042249 0.0484 BFGS: 942 16:18:33 0.039506 0.0472 BFGS: 943 16:18:33 0.036853 0.0461 BFGS: 944 16:18:33 0.034290 0.0449 BFGS: 945 16:18:33 0.031818 0.0437 BFGS: 946 16:18:33 0.029437 0.0425 BFGS: 947 16:18:33 0.027148 0.0413 BFGS: 948 16:18:33 0.024950 0.0401 BFGS: 949 16:18:33 0.022845 0.0389 BFGS: 950 16:18:33 0.020831 0.0377 BFGS: 951 16:18:33 0.018911 0.0365 BFGS: 952 16:18:33 0.017083 0.0352 BFGS: 953 16:18:33 0.015348 0.0340 BFGS: 954 16:18:33 0.013707 0.0327 BFGS: 955 16:18:33 0.012159 0.0314 BFGS: 956 16:18:33 0.010706 0.0302 BFGS: 957 16:18:33 0.009347 0.0289 BFGS: 958 16:18:33 0.008082 0.0276 BFGS: 959 16:18:33 0.006911 0.0263 BFGS: 960 16:18:33 0.005836 0.0249 BFGS: 961 16:18:33 0.004856 0.0236 BFGS: 962 16:18:33 0.003971 0.0222 BFGS: 963 16:18:33 0.003181 0.0208 BFGS: 964 16:18:33 0.002485 0.0194 BFGS: 965 16:18:33 0.001879 0.0179 BFGS: 966 16:18:33 0.001363 0.0164 BFGS: 967 16:18:33 0.000936 0.0148 BFGS: 968 16:18:33 0.000597 0.0132 BFGS: 969 16:18:33 0.000347 0.0115 BFGS: 970 16:18:33 0.000184 0.0097 BFGS: 971 16:18:33 0.000102 0.0076 BFGS: 972 16:18:33 0.000060 0.0058 BFGS: 973 16:18:33 0.000022 0.0035 BFGS: 974 16:18:33 0.000003 0.0012 BFGS: 975 16:18:33 0.000000 0.0000 BFGS: 976 16:18:33 -0.000000 0.0000 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