element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 16:07:57 512.225214 28.6667 BFGS: 1 16:07:57 507.645234 28.4270 BFGS: 2 16:07:57 503.161782 28.1923 BFGS: 3 16:07:57 498.756234 27.9649 BFGS: 4 16:07:57 494.417388 27.7399 BFGS: 5 16:07:57 490.136325 27.5170 BFGS: 6 16:07:57 485.906579 27.2961 BFGS: 7 16:07:57 481.723319 27.0770 BFGS: 8 16:07:57 477.582849 26.8595 BFGS: 9 16:07:57 473.482279 26.6437 BFGS: 10 16:07:57 469.419307 26.4294 BFGS: 11 16:07:57 465.392062 26.2165 BFGS: 12 16:07:57 461.398997 26.0051 BFGS: 13 16:07:57 457.438813 25.7949 BFGS: 14 16:07:57 453.510397 25.5861 BFGS: 15 16:07:57 449.612780 25.3786 BFGS: 16 16:07:58 445.745109 25.1722 BFGS: 17 16:07:58 441.906616 24.9670 BFGS: 18 16:07:58 438.096607 24.7630 BFGS: 19 16:07:58 434.315756 24.5601 BFGS: 20 16:07:58 430.564908 24.3585 BFGS: 21 16:07:58 426.843506 24.1613 BFGS: 22 16:07:58 423.154583 23.9676 BFGS: 23 16:07:58 419.500287 23.7755 BFGS: 24 16:07:58 415.880037 23.5848 BFGS: 25 16:07:58 412.293367 23.3956 BFGS: 26 16:07:58 408.739904 23.2079 BFGS: 27 16:07:58 405.219342 23.0217 BFGS: 28 16:07:58 401.731434 22.8368 BFGS: 29 16:07:58 398.275978 22.6533 BFGS: 30 16:07:58 394.852807 22.4713 BFGS: 31 16:07:58 391.461786 22.2905 BFGS: 32 16:07:58 388.102804 22.1111 BFGS: 33 16:07:58 384.775640 21.9359 BFGS: 34 16:07:58 381.481553 21.7621 BFGS: 35 16:07:58 378.220224 21.5898 BFGS: 36 16:07:58 374.991331 21.4189 BFGS: 37 16:07:58 371.794592 21.2492 BFGS: 38 16:07:58 368.629765 21.0889 BFGS: 39 16:07:58 365.496633 20.9457 BFGS: 40 16:07:58 362.395006 20.8035 BFGS: 41 16:07:58 359.324709 20.6623 BFGS: 42 16:07:58 356.285582 20.5219 BFGS: 43 16:07:58 353.277474 20.3824 BFGS: 44 16:07:58 350.300234 20.2437 BFGS: 45 16:07:58 347.353711 20.1056 BFGS: 46 16:07:59 344.437751 19.9681 BFGS: 47 16:07:59 341.552187 19.8311 BFGS: 48 16:07:59 338.696842 19.6945 BFGS: 49 16:07:59 335.871525 19.5584 BFGS: 50 16:07:59 333.076025 19.4225 BFGS: 51 16:07:59 330.310114 19.2869 BFGS: 52 16:07:59 327.573545 19.1515 BFGS: 53 16:07:59 324.866048 19.0161 BFGS: 54 16:07:59 322.187334 18.8808 BFGS: 55 16:07:59 319.537093 18.7456 BFGS: 56 16:07:59 316.914996 18.6102 BFGS: 57 16:07:59 314.320696 18.4748 BFGS: 58 16:07:59 311.753832 18.3393 BFGS: 59 16:07:59 309.214027 18.2037 BFGS: 60 16:07:59 306.700893 18.0678 BFGS: 61 16:07:59 304.214034 17.9318 BFGS: 62 16:07:59 301.753046 17.7956 BFGS: 63 16:07:59 299.317522 17.6592 BFGS: 64 16:07:59 296.907056 17.5226 BFGS: 65 16:07:59 294.521239 17.3857 BFGS: 66 16:07:59 292.159670 17.2487 BFGS: 67 16:07:59 289.821950 17.1115 BFGS: 68 16:07:59 287.507690 16.9741 BFGS: 69 16:07:59 285.216510 16.8365 BFGS: 70 16:07:59 282.948039 16.6988 BFGS: 71 16:07:59 280.701919 16.5610 BFGS: 72 16:07:59 278.476949 16.4303 BFGS: 73 16:07:59 276.270760 16.3016 BFGS: 74 16:07:59 274.082790 16.1729 BFGS: 75 16:07:59 271.912644 16.0442 BFGS: 76 16:07:59 269.760029 15.9153 BFGS: 77 16:07:59 267.624727 15.7865 BFGS: 78 16:07:59 265.506574 15.6575 BFGS: 79 16:07:59 263.405448 15.5286 BFGS: 80 16:07:59 261.321257 15.3996 BFGS: 81 16:07:59 259.253933 15.2706 BFGS: 82 16:07:59 257.203425 15.1417 BFGS: 83 16:07:59 255.169692 15.0128 BFGS: 84 16:07:59 253.152702 14.8841 BFGS: 85 16:07:59 251.152429 14.7554 BFGS: 86 16:07:59 249.168846 14.6270 BFGS: 87 16:07:59 247.201929 14.4988 BFGS: 88 16:07:59 245.251650 14.3708 BFGS: 89 16:07:59 243.317745 14.2521 BFGS: 90 16:07:59 241.398744 14.1487 BFGS: 91 16:07:59 239.495880 14.0455 BFGS: 92 16:07:59 237.609023 13.9464 BFGS: 93 16:07:59 235.733627 13.8505 BFGS: 94 16:08:00 233.867911 13.7548 BFGS: 95 16:08:00 232.012372 13.6591 BFGS: 96 16:08:00 230.167452 13.5635 BFGS: 97 16:08:00 228.333549 13.4680 BFGS: 98 16:08:00 226.511028 13.3726 BFGS: 99 16:08:01 224.700227 13.2773 BFGS: 100 16:08:01 222.901461 13.1820 BFGS: 101 16:08:01 221.115028 13.0868 BFGS: 102 16:08:01 219.341209 12.9916 BFGS: 103 16:08:01 217.580269 12.8964 BFGS: 104 16:08:01 215.832460 12.8013 BFGS: 105 16:08:01 214.098019 12.7063 BFGS: 106 16:08:01 212.377167 12.6114 BFGS: 107 16:08:01 210.670112 12.5166 BFGS: 108 16:08:01 208.977044 12.4219 BFGS: 109 16:08:01 207.298138 12.3273 BFGS: 110 16:08:01 205.633548 12.2328 BFGS: 111 16:08:01 203.983413 12.1386 BFGS: 112 16:08:01 202.347851 12.0445 BFGS: 113 16:08:01 200.726958 11.9507 BFGS: 114 16:08:01 199.120813 11.8572 BFGS: 115 16:08:01 197.529472 11.7639 BFGS: 116 16:08:01 195.952969 11.6709 BFGS: 117 16:08:01 194.391319 11.5783 BFGS: 118 16:08:01 192.844223 11.4861 BFGS: 119 16:08:01 191.308574 11.3944 BFGS: 120 16:08:01 189.782733 11.3028 BFGS: 121 16:08:01 188.266688 11.2115 BFGS: 122 16:08:01 186.760468 11.1203 BFGS: 123 16:08:01 185.264132 11.0294 BFGS: 124 16:08:01 183.777763 10.9387 BFGS: 125 16:08:01 182.301456 10.8483 BFGS: 126 16:08:01 180.835315 10.7582 BFGS: 127 16:08:01 179.379451 10.6683 BFGS: 128 16:08:02 177.933973 10.5787 BFGS: 129 16:08:02 176.498991 10.4895 BFGS: 130 16:08:02 175.073898 10.4154 BFGS: 131 16:08:02 173.661230 10.3435 BFGS: 132 16:08:02 172.261331 10.2720 BFGS: 133 16:08:02 170.873186 10.2012 BFGS: 134 16:08:02 169.493388 10.1309 BFGS: 135 16:08:02 168.121793 10.0610 BFGS: 136 16:08:02 166.758285 9.9917 BFGS: 137 16:08:02 165.402769 9.9227 BFGS: 138 16:08:03 164.055166 9.8542 BFGS: 139 16:08:03 162.715412 9.7893 BFGS: 140 16:08:03 161.383455 9.7267 BFGS: 141 16:08:03 160.059252 9.6642 BFGS: 142 16:08:03 158.742670 9.6056 BFGS: 143 16:08:03 157.432470 9.5506 BFGS: 144 16:08:03 156.127832 9.4956 BFGS: 145 16:08:03 154.828587 9.4406 BFGS: 146 16:08:03 153.534626 9.3855 BFGS: 147 16:08:03 152.245882 9.3305 BFGS: 148 16:08:03 150.962325 9.2755 BFGS: 149 16:08:03 149.683872 9.2215 BFGS: 150 16:08:03 148.409924 9.1694 BFGS: 151 16:08:04 147.140610 9.1175 BFGS: 152 16:08:04 145.876084 9.0657 BFGS: 153 16:08:04 144.616464 9.0142 BFGS: 154 16:08:04 143.361845 8.9628 BFGS: 155 16:08:04 142.112306 8.9115 BFGS: 156 16:08:04 140.867913 8.8603 BFGS: 157 16:08:04 139.628730 8.8092 BFGS: 158 16:08:04 138.394816 8.7582 BFGS: 159 16:08:04 137.166232 8.7073 BFGS: 160 16:08:04 135.943039 8.6564 BFGS: 161 16:08:04 134.725302 8.6056 BFGS: 162 16:08:04 133.513092 8.5549 BFGS: 163 16:08:04 132.306482 8.5041 BFGS: 164 16:08:04 131.105550 8.4534 BFGS: 165 16:08:04 129.910381 8.4027 BFGS: 166 16:08:04 128.721062 8.3521 BFGS: 167 16:08:04 127.537687 8.3014 BFGS: 168 16:08:04 126.360355 8.2507 BFGS: 169 16:08:04 125.189167 8.2000 BFGS: 170 16:08:05 124.024229 8.1492 BFGS: 171 16:08:05 122.865652 8.0985 BFGS: 172 16:08:05 121.713548 8.0477 BFGS: 173 16:08:05 120.568035 7.9969 BFGS: 174 16:08:05 119.429229 7.9461 BFGS: 175 16:08:05 118.297250 7.8952 BFGS: 176 16:08:05 117.172220 7.8443 BFGS: 177 16:08:05 116.054261 7.7933 BFGS: 178 16:08:05 114.943493 7.7423 BFGS: 179 16:08:05 113.840038 7.6913 BFGS: 180 16:08:05 112.744014 7.6402 BFGS: 181 16:08:05 111.655539 7.5891 BFGS: 182 16:08:05 110.574726 7.5379 BFGS: 183 16:08:05 109.501687 7.4867 BFGS: 184 16:08:05 108.436526 7.4355 BFGS: 185 16:08:05 107.379344 7.3843 BFGS: 186 16:08:05 106.330237 7.3330 BFGS: 187 16:08:05 105.289291 7.2817 BFGS: 188 16:08:05 104.256588 7.2305 BFGS: 189 16:08:05 103.232200 7.1792 BFGS: 190 16:08:05 102.216190 7.1279 BFGS: 191 16:08:05 101.208614 7.0767 BFGS: 192 16:08:05 100.209516 7.0255 BFGS: 193 16:08:05 99.218931 6.9743 BFGS: 194 16:08:05 98.236884 6.9232 BFGS: 195 16:08:05 97.263388 6.8721 BFGS: 196 16:08:05 96.298446 6.8212 BFGS: 197 16:08:05 95.342052 6.7703 BFGS: 198 16:08:05 94.394186 6.7195 BFGS: 199 16:08:05 93.454819 6.6688 BFGS: 200 16:08:05 92.523913 6.6182 BFGS: 201 16:08:05 91.601416 6.5678 BFGS: 202 16:08:05 90.687271 6.5175 BFGS: 203 16:08:05 89.781409 6.4673 BFGS: 204 16:08:05 88.883752 6.4173 BFGS: 205 16:08:05 87.994216 6.3676 BFGS: 206 16:08:05 87.112708 6.3180 BFGS: 207 16:08:05 86.239128 6.2686 BFGS: 208 16:08:05 85.373371 6.2194 BFGS: 209 16:08:05 84.515326 6.1704 BFGS: 210 16:08:05 83.664877 6.1217 BFGS: 211 16:08:05 82.821905 6.0732 BFGS: 212 16:08:05 81.986286 6.0250 BFGS: 213 16:08:05 81.157896 5.9770 BFGS: 214 16:08:05 80.336608 5.9293 BFGS: 215 16:08:05 79.522293 5.8819 BFGS: 216 16:08:05 78.714821 5.8347 BFGS: 217 16:08:05 77.914065 5.7878 BFGS: 218 16:08:05 77.119895 5.7413 BFGS: 219 16:08:05 76.332183 5.6950 BFGS: 220 16:08:05 75.550805 5.6490 BFGS: 221 16:08:05 74.775635 5.6033 BFGS: 222 16:08:05 74.006553 5.5580 BFGS: 223 16:08:05 73.243437 5.5129 BFGS: 224 16:08:05 72.486173 5.4682 BFGS: 225 16:08:05 71.734646 5.4237 BFGS: 226 16:08:05 70.988747 5.3796 BFGS: 227 16:08:05 70.248369 5.3358 BFGS: 228 16:08:05 69.513399 5.2931 BFGS: 229 16:08:05 68.783192 5.2556 BFGS: 230 16:08:05 68.058046 5.2182 BFGS: 231 16:08:05 67.337949 5.1809 BFGS: 232 16:08:05 66.622885 5.1437 BFGS: 233 16:08:05 65.912838 5.1067 BFGS: 234 16:08:05 65.207788 5.0698 BFGS: 235 16:08:05 64.507716 5.0330 BFGS: 236 16:08:05 63.812600 4.9963 BFGS: 237 16:08:05 63.122416 4.9598 BFGS: 238 16:08:05 62.437142 4.9234 BFGS: 239 16:08:05 61.756753 4.8871 BFGS: 240 16:08:05 61.081224 4.8509 BFGS: 241 16:08:05 60.410531 4.8149 BFGS: 242 16:08:05 59.744647 4.7790 BFGS: 243 16:08:05 59.083547 4.7432 BFGS: 244 16:08:05 58.427206 4.7076 BFGS: 245 16:08:05 57.775596 4.6721 BFGS: 246 16:08:05 57.128692 4.6367 BFGS: 247 16:08:06 56.486468 4.6015 BFGS: 248 16:08:06 55.848896 4.5663 BFGS: 249 16:08:06 55.215952 4.5314 BFGS: 250 16:08:06 54.587608 4.4965 BFGS: 251 16:08:06 53.963838 4.4618 BFGS: 252 16:08:06 53.344617 4.4272 BFGS: 253 16:08:06 52.729918 4.3928 BFGS: 254 16:08:06 52.119716 4.3585 BFGS: 255 16:08:06 51.513984 4.3243 BFGS: 256 16:08:06 50.912698 4.2902 BFGS: 257 16:08:06 50.315833 4.2563 BFGS: 258 16:08:06 49.723363 4.2226 BFGS: 259 16:08:06 49.135265 4.1889 BFGS: 260 16:08:06 48.551513 4.1554 BFGS: 261 16:08:06 47.972083 4.1221 BFGS: 262 16:08:06 47.396953 4.0888 BFGS: 263 16:08:06 46.826098 4.0557 BFGS: 264 16:08:06 46.259496 4.0227 BFGS: 265 16:08:06 45.697124 3.9899 BFGS: 266 16:08:06 45.138960 3.9572 BFGS: 267 16:08:06 44.584982 3.9246 BFGS: 268 16:08:06 44.035170 3.8922 BFGS: 269 16:08:06 43.489501 3.8599 BFGS: 270 16:08:06 42.947956 3.8277 BFGS: 271 16:08:06 42.410515 3.7957 BFGS: 272 16:08:06 41.877158 3.7638 BFGS: 273 16:08:06 41.347866 3.7320 BFGS: 274 16:08:07 40.822620 3.7003 BFGS: 275 16:08:07 40.301403 3.6688 BFGS: 276 16:08:07 39.784198 3.6374 BFGS: 277 16:08:07 39.270986 3.6061 BFGS: 278 16:08:07 38.761752 3.5750 BFGS: 279 16:08:07 38.256479 3.5440 BFGS: 280 16:08:07 37.755153 3.5131 BFGS: 281 16:08:07 37.257757 3.4823 BFGS: 282 16:08:07 36.764279 3.4516 BFGS: 283 16:08:07 36.274702 3.4211 BFGS: 284 16:08:07 35.789015 3.3907 BFGS: 285 16:08:07 35.307205 3.3604 BFGS: 286 16:08:07 34.829258 3.3303 BFGS: 287 16:08:07 34.355163 3.3002 BFGS: 288 16:08:07 33.884908 3.2703 BFGS: 289 16:08:07 33.418483 3.2405 BFGS: 290 16:08:07 32.955878 3.2108 BFGS: 291 16:08:07 32.497081 3.1812 BFGS: 292 16:08:07 32.042084 3.1518 BFGS: 293 16:08:07 31.590878 3.1224 BFGS: 294 16:08:07 31.143454 3.0932 BFGS: 295 16:08:07 30.699804 3.0640 BFGS: 296 16:08:07 30.259920 3.0350 BFGS: 297 16:08:07 29.823795 3.0061 BFGS: 298 16:08:07 29.391423 2.9773 BFGS: 299 16:08:07 28.962796 2.9486 BFGS: 300 16:08:07 28.537908 2.9201 BFGS: 301 16:08:07 28.116755 2.8916 BFGS: 302 16:08:07 27.699330 2.8632 BFGS: 303 16:08:07 27.285628 2.8349 BFGS: 304 16:08:07 26.875646 2.8068 BFGS: 305 16:08:07 26.469378 2.7787 BFGS: 306 16:08:07 26.066821 2.7507 BFGS: 307 16:08:07 25.667970 2.7229 BFGS: 308 16:08:07 25.272823 2.6951 BFGS: 309 16:08:07 24.881376 2.6674 BFGS: 310 16:08:07 24.493626 2.6399 BFGS: 311 16:08:07 24.109571 2.6124 BFGS: 312 16:08:07 23.729208 2.5850 BFGS: 313 16:08:08 23.352534 2.5577 BFGS: 314 16:08:08 22.979549 2.5305 BFGS: 315 16:08:08 22.610249 2.5035 BFGS: 316 16:08:08 22.244633 2.4764 BFGS: 317 16:08:08 21.882700 2.4495 BFGS: 318 16:08:08 21.524447 2.4227 BFGS: 319 16:08:08 21.169874 2.3960 BFGS: 320 16:08:08 20.818980 2.3693 BFGS: 321 16:08:08 20.471762 2.3428 BFGS: 322 16:08:08 20.128221 2.3163 BFGS: 323 16:08:08 19.788355 2.2899 BFGS: 324 16:08:08 19.452162 2.2636 BFGS: 325 16:08:08 19.119643 2.2374 BFGS: 326 16:08:08 18.790796 2.2113 BFGS: 327 16:08:08 18.465620 2.1852 BFGS: 328 16:08:08 18.144114 2.1592 BFGS: 329 16:08:08 17.826263 2.1341 BFGS: 330 16:08:08 17.511934 2.1108 BFGS: 331 16:08:08 17.201242 2.0876 BFGS: 332 16:08:08 16.894123 2.0646 BFGS: 333 16:08:08 16.590523 2.0417 BFGS: 334 16:08:08 16.290403 2.0189 BFGS: 335 16:08:08 15.993729 1.9963 BFGS: 336 16:08:08 15.700474 1.9737 BFGS: 337 16:08:08 15.410614 1.9513 BFGS: 338 16:08:08 15.124132 1.9289 BFGS: 339 16:08:08 14.840981 1.9077 BFGS: 340 16:08:08 14.560893 1.8877 BFGS: 341 16:08:08 14.283769 1.8678 BFGS: 342 16:08:08 14.009606 1.8479 BFGS: 343 16:08:08 13.738404 1.8281 BFGS: 344 16:08:08 13.470161 1.8084 BFGS: 345 16:08:08 13.204876 1.7887 BFGS: 346 16:08:08 12.942548 1.7691 BFGS: 347 16:08:08 12.683174 1.7496 BFGS: 348 16:08:08 12.426753 1.7301 BFGS: 349 16:08:08 12.173282 1.7107 BFGS: 350 16:08:08 11.922756 1.6913 BFGS: 351 16:08:08 11.675172 1.6720 BFGS: 352 16:08:08 11.430523 1.6528 BFGS: 353 16:08:08 11.188806 1.6337 BFGS: 354 16:08:08 10.950012 1.6146 BFGS: 355 16:08:08 10.714137 1.5956 BFGS: 356 16:08:08 10.481172 1.5766 BFGS: 357 16:08:08 10.251111 1.5577 BFGS: 358 16:08:08 10.023944 1.5389 BFGS: 359 16:08:08 9.799663 1.5201 BFGS: 360 16:08:08 9.578260 1.5014 BFGS: 361 16:08:08 9.359725 1.4828 BFGS: 362 16:08:08 9.144048 1.4642 BFGS: 363 16:08:08 8.931221 1.4457 BFGS: 364 16:08:08 8.721232 1.4272 BFGS: 365 16:08:08 8.514071 1.4089 BFGS: 366 16:08:08 8.309729 1.3906 BFGS: 367 16:08:08 8.108194 1.3723 BFGS: 368 16:08:08 7.909455 1.3541 BFGS: 369 16:08:08 7.713502 1.3360 BFGS: 370 16:08:08 7.520323 1.3179 BFGS: 371 16:08:08 7.329907 1.3000 BFGS: 372 16:08:08 7.142242 1.2820 BFGS: 373 16:08:09 6.957317 1.2642 BFGS: 374 16:08:09 6.775120 1.2464 BFGS: 375 16:08:09 6.595640 1.2286 BFGS: 376 16:08:09 6.418865 1.2110 BFGS: 377 16:08:09 6.244783 1.1934 BFGS: 378 16:08:09 6.073382 1.1758 BFGS: 379 16:08:09 5.904651 1.1583 BFGS: 380 16:08:09 5.738577 1.1409 BFGS: 381 16:08:09 5.575148 1.1236 BFGS: 382 16:08:09 5.414377 1.1063 BFGS: 383 16:08:09 5.256342 1.0891 BFGS: 384 16:08:09 5.101027 1.0719 BFGS: 385 16:08:09 4.948414 1.0549 BFGS: 386 16:08:09 4.798488 1.0379 BFGS: 387 16:08:09 4.651231 1.0210 BFGS: 388 16:08:09 4.506626 1.0042 BFGS: 389 16:08:09 4.364657 0.9874 BFGS: 390 16:08:09 4.225307 0.9707 BFGS: 391 16:08:09 4.088559 0.9541 BFGS: 392 16:08:09 3.954398 0.9376 BFGS: 393 16:08:09 3.822806 0.9211 BFGS: 394 16:08:09 3.693768 0.9047 BFGS: 395 16:08:09 3.567267 0.8884 BFGS: 396 16:08:09 3.443287 0.8721 BFGS: 397 16:08:09 3.321812 0.8560 BFGS: 398 16:08:09 3.202826 0.8399 BFGS: 399 16:08:09 3.086313 0.8238 BFGS: 400 16:08:09 2.972257 0.8079 BFGS: 401 16:08:09 2.860643 0.7920 BFGS: 402 16:08:09 2.751455 0.7762 BFGS: 403 16:08:09 2.644677 0.7604 BFGS: 404 16:08:09 2.540294 0.7447 BFGS: 405 16:08:09 2.438292 0.7291 BFGS: 406 16:08:09 2.338653 0.7136 BFGS: 407 16:08:09 2.241365 0.6981 BFGS: 408 16:08:09 2.146411 0.6828 BFGS: 409 16:08:09 2.053777 0.6674 BFGS: 410 16:08:09 1.963448 0.6522 BFGS: 411 16:08:09 1.875410 0.6370 BFGS: 412 16:08:09 1.789647 0.6219 BFGS: 413 16:08:09 1.706146 0.6068 BFGS: 414 16:08:09 1.624893 0.5919 BFGS: 415 16:08:09 1.545872 0.5769 BFGS: 416 16:08:09 1.469071 0.5621 BFGS: 417 16:08:10 1.394475 0.5473 BFGS: 418 16:08:10 1.322071 0.5326 BFGS: 419 16:08:10 1.251844 0.5180 BFGS: 420 16:08:10 1.183782 0.5034 BFGS: 421 16:08:10 1.117870 0.4889 BFGS: 422 16:08:10 1.054095 0.4744 BFGS: 423 16:08:10 0.992444 0.4601 BFGS: 424 16:08:10 0.932904 0.4458 BFGS: 425 16:08:10 0.875462 0.4315 BFGS: 426 16:08:10 0.820105 0.4173 BFGS: 427 16:08:10 0.766819 0.4032 BFGS: 428 16:08:10 0.715592 0.3892 BFGS: 429 16:08:10 0.666412 0.3752 BFGS: 430 16:08:10 0.619265 0.3613 BFGS: 431 16:08:10 0.574140 0.3474 BFGS: 432 16:08:10 0.531022 0.3336 BFGS: 433 16:08:10 0.489901 0.3199 BFGS: 434 16:08:10 0.450763 0.3062 BFGS: 435 16:08:10 0.413596 0.2926 BFGS: 436 16:08:10 0.378388 0.2791 BFGS: 437 16:08:10 0.345125 0.2656 BFGS: 438 16:08:10 0.313795 0.2522 BFGS: 439 16:08:10 0.284282 0.2389 BFGS: 440 16:08:10 0.256390 0.2258 BFGS: 441 16:08:10 0.230065 0.2127 BFGS: 442 16:08:10 0.205292 0.1998 BFGS: 443 16:08:10 0.181980 0.1880 BFGS: 444 16:08:10 0.160101 0.1762 BFGS: 445 16:08:10 0.139651 0.1645 BFGS: 446 16:08:11 0.120623 0.1528 BFGS: 447 16:08:11 0.103014 0.1412 BFGS: 448 16:08:11 0.086817 0.1296 BFGS: 449 16:08:11 0.072028 0.1181 BFGS: 450 16:08:11 0.058641 0.1065 BFGS: 451 16:08:11 0.046652 0.0951 BFGS: 452 16:08:11 0.036056 0.0836 BFGS: 453 16:08:11 0.026848 0.0722 BFGS: 454 16:08:11 0.019023 0.0609 BFGS: 455 16:08:11 0.012576 0.0496 BFGS: 456 16:08:11 0.007501 0.0383 BFGS: 457 16:08:11 0.003763 0.0271 BFGS: 458 16:08:11 0.001311 0.0159 BFGS: 459 16:08:11 0.000134 0.0047 BFGS: 460 16:08:11 0.000009 0.0013 BFGS: 461 16:08:11 0.000003 0.0008 BFGS: 462 16:08:11 0.000000 0.0001 BFGS: 463 16:08:11 -0.000000 0.0000 BFGS: 464 16:08:11 -0.000000 0.0000 Minimization converged after 464 steps. Maximum force component: 6.042279728833078e-13 eV/Angstrom Maximum stress component: 8.69095205409983e-15 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 2.50135103e-01] [6.66666667e-01 3.33333333e-01 5.83468437e-01] [3.33333333e-01 6.66666667e-01 9.16801770e-01] [1.00000000e+00 1.00000000e+00 7.49864897e-01] [6.66666667e-01 3.33333333e-01 8.31982301e-02] [3.33333333e-01 6.66666667e-01 4.16531563e-01] [6.66743939e-01 8.64831515e-01 8.35126764e-02] [1.35168485e-01 8.01912424e-01 8.35126764e-02] [1.98087576e-01 3.33256061e-01 8.35126764e-02] [3.33410606e-01 1.98164849e-01 4.16846010e-01] [8.01835151e-01 1.35245757e-01 4.16846010e-01] [8.64754243e-01 6.66589394e-01 4.16846010e-01] [7.72722246e-05 5.31498182e-01 7.50179343e-01] [4.68501818e-01 4.68579090e-01 7.50179343e-01] [5.31420910e-01 9.99922728e-01 7.50179343e-01] [3.33256061e-01 1.35168485e-01 9.16487324e-01] [8.64831515e-01 1.98087576e-01 9.16487324e-01] [8.01912424e-01 6.66743939e-01 9.16487324e-01] [9.99922728e-01 4.68501818e-01 2.49820657e-01] [5.31498182e-01 5.31420910e-01 2.49820657e-01] [4.68579090e-01 7.72722246e-05 2.49820657e-01] [6.66589394e-01 8.01835151e-01 5.83153990e-01] [1.98164849e-01 8.64754243e-01 5.83153990e-01] [1.35245757e-01 3.33410606e-01 5.83153990e-01]] cellpar = Cell([[17.854269995847527, 9.193424800544455e-12, 1.1561375265013661e-15], [-8.927134997931725, 15.462251382425647, -2.2285073702870957e-15], [7.008635848919001e-16, 7.755227580644265e-15, 11.037454235948063]]) forces = [[ 3.84165730e-29 4.24547667e-28 6.04227973e-13] [ 3.84165730e-29 4.24547667e-28 6.04227973e-13] [ 3.83676683e-29 4.24547667e-28 6.04227973e-13] [-3.82943114e-29 -4.24590019e-28 -6.04227973e-13] [-3.82820852e-29 -4.24611196e-28 -6.04227973e-13] [-3.83676683e-29 -4.24547667e-28 -6.04227973e-13] [-5.19475163e-13 -2.28889239e-13 -2.01409324e-13] [ 4.57961477e-13 -3.35434068e-13 -2.01409324e-13] [ 6.15136854e-14 5.64323307e-13 -2.01409324e-13] [-5.19475163e-13 -2.28889239e-13 -2.01409324e-13] [ 4.57961477e-13 -3.35434068e-13 -2.01409324e-13] [ 6.15136854e-14 5.64323307e-13 -2.01409324e-13] [-5.19475163e-13 -2.28889239e-13 -2.01409324e-13] [ 4.57961477e-13 -3.35434068e-13 -2.01409324e-13] [ 6.15136854e-14 5.64323307e-13 -2.01409324e-13] [ 5.19475163e-13 2.28889239e-13 2.01409324e-13] [-4.57961477e-13 3.35434068e-13 2.01409324e-13] [-6.15136854e-14 -5.64323307e-13 2.01409324e-13] [ 5.19475163e-13 2.28889239e-13 2.01409324e-13] [-4.57961477e-13 3.35434068e-13 2.01409324e-13] [-6.15136854e-14 -5.64323307e-13 2.01409324e-13] [ 5.19475163e-13 2.28889239e-13 2.01409324e-13] [-4.57961477e-13 3.35434068e-13 2.01409324e-13] [-6.15136854e-14 -5.64323307e-13 2.01409324e-13]] stress = [-8.69095205e-15 -8.69095205e-15 -2.18811767e-15 4.80234277e-30 3.28377661e-31 2.64464382e-30] energy per atom = -1.8503717077085943e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_hR8_167_ae. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.