element(s): ['Si'] AFLOW prototype label: A_oF16_69_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2787', '0.57961783', '0.52892108', '0.27623302', '0.77184474'] 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. 0.27623302 0. ] [0.22815526 0. 0. ]] spacegroup = 69 cell = [[5.3781, 0, 0], [0, 9.2787, 0], [0, 0, 4.9077]] ========================================= Step Time Energy fmax BFGS: 0 16:52:28 412.207501 34.1610 BFGS: 1 16:52:28 407.204708 33.6308 BFGS: 2 16:52:28 402.259744 33.1095 BFGS: 3 16:52:28 397.478795 32.6052 BFGS: 4 16:52:28 392.849802 32.1165 BFGS: 5 16:52:28 388.362097 31.6422 BFGS: 6 16:52:28 384.006188 31.1815 BFGS: 7 16:52:28 379.773595 30.7334 BFGS: 8 16:52:28 375.656675 30.3219 BFGS: 9 16:52:28 371.644900 29.9660 BFGS: 10 16:52:28 367.719660 29.6156 BFGS: 11 16:52:28 363.851667 29.2690 BFGS: 12 16:52:28 360.039895 28.9262 BFGS: 13 16:52:28 356.283344 28.5871 BFGS: 14 16:52:28 352.581044 28.2515 BFGS: 15 16:52:28 348.932006 27.9219 BFGS: 16 16:52:28 345.332273 27.6077 BFGS: 17 16:52:28 341.773835 27.2993 BFGS: 18 16:52:28 338.251783 27.0168 BFGS: 19 16:52:28 334.750692 26.7393 BFGS: 20 16:52:28 331.269493 26.4636 BFGS: 21 16:52:28 327.808820 26.1896 BFGS: 22 16:52:28 324.369259 25.9174 BFGS: 23 16:52:28 320.951353 25.6469 BFGS: 24 16:52:28 317.555604 25.3829 BFGS: 25 16:52:28 314.182475 25.1300 BFGS: 26 16:52:28 310.832395 24.8783 BFGS: 27 16:52:28 307.505755 24.6278 BFGS: 28 16:52:28 304.202918 24.3784 BFGS: 29 16:52:28 300.924214 24.1303 BFGS: 30 16:52:28 297.669948 23.8834 BFGS: 31 16:52:28 294.440397 23.6377 BFGS: 32 16:52:28 291.235815 23.3934 BFGS: 33 16:52:28 288.056431 23.1503 BFGS: 34 16:52:28 284.902455 22.9086 BFGS: 35 16:52:28 281.774075 22.6682 BFGS: 36 16:52:29 278.671461 22.4291 BFGS: 37 16:52:29 275.594767 22.1914 BFGS: 38 16:52:29 272.544127 21.9550 BFGS: 39 16:52:29 269.519548 21.7200 BFGS: 40 16:52:29 266.527042 21.4871 BFGS: 41 16:52:29 263.578467 21.2574 BFGS: 42 16:52:29 260.672705 21.0309 BFGS: 43 16:52:29 257.808686 20.8074 BFGS: 44 16:52:29 254.985394 20.5869 BFGS: 45 16:52:29 252.201855 20.3693 BFGS: 46 16:52:29 249.457142 20.1657 BFGS: 47 16:52:29 246.750368 19.9733 BFGS: 48 16:52:29 244.080683 19.7828 BFGS: 49 16:52:29 241.447256 19.5941 BFGS: 50 16:52:29 238.848751 19.4070 BFGS: 51 16:52:29 236.284270 19.2217 BFGS: 52 16:52:29 233.753102 19.0379 BFGS: 53 16:52:29 231.254570 18.8557 BFGS: 54 16:52:29 228.788024 18.6752 BFGS: 55 16:52:29 226.352841 18.4961 BFGS: 56 16:52:29 223.948423 18.3186 BFGS: 57 16:52:29 221.574196 18.1426 BFGS: 58 16:52:29 219.229606 17.9681 BFGS: 59 16:52:29 216.914123 17.7950 BFGS: 60 16:52:29 214.627234 17.6233 BFGS: 61 16:52:29 212.368447 17.4531 BFGS: 62 16:52:29 210.137283 17.2843 BFGS: 63 16:52:29 207.933285 17.1168 BFGS: 64 16:52:29 205.755704 16.9507 BFGS: 65 16:52:29 203.599873 16.7857 BFGS: 66 16:52:29 201.465377 16.6218 BFGS: 67 16:52:29 199.351841 16.4590 BFGS: 68 16:52:29 197.258902 16.2973 BFGS: 69 16:52:29 195.186208 16.1367 BFGS: 70 16:52:29 193.133419 15.9771 BFGS: 71 16:52:29 191.100091 15.8186 BFGS: 72 16:52:29 189.083944 15.6610 BFGS: 73 16:52:29 187.083932 15.5044 BFGS: 74 16:52:29 185.099854 15.3487 BFGS: 75 16:52:29 183.131514 15.1938 BFGS: 76 16:52:29 181.178273 15.0399 BFGS: 77 16:52:29 179.235235 14.8866 BFGS: 78 16:52:29 177.302450 14.7341 BFGS: 79 16:52:29 175.380011 14.5823 BFGS: 80 16:52:29 173.468015 14.4312 BFGS: 81 16:52:29 171.566561 14.2809 BFGS: 82 16:52:29 169.675750 14.1462 BFGS: 83 16:52:29 167.795681 14.0210 BFGS: 84 16:52:29 165.926447 13.8961 BFGS: 85 16:52:29 164.067704 13.7714 BFGS: 86 16:52:29 162.218749 13.6470 BFGS: 87 16:52:29 160.379727 13.5228 BFGS: 88 16:52:29 158.550780 13.3989 BFGS: 89 16:52:29 156.732046 13.2753 BFGS: 90 16:52:29 154.923656 13.1519 BFGS: 91 16:52:29 153.125741 13.0288 BFGS: 92 16:52:29 151.338425 12.9060 BFGS: 93 16:52:29 149.561829 12.7835 BFGS: 94 16:52:29 147.796072 12.6613 BFGS: 95 16:52:29 146.041267 12.5394 BFGS: 96 16:52:29 144.297525 12.4179 BFGS: 97 16:52:29 142.564952 12.2966 BFGS: 98 16:52:29 140.843654 12.1757 BFGS: 99 16:52:29 139.133730 12.0551 BFGS: 100 16:52:29 137.435279 11.9348 BFGS: 101 16:52:29 135.748394 11.8149 BFGS: 102 16:52:29 134.073166 11.6953 BFGS: 103 16:52:29 132.409686 11.5761 BFGS: 104 16:52:29 130.758037 11.4573 BFGS: 105 16:52:29 129.118303 11.3388 BFGS: 106 16:52:29 127.490565 11.2207 BFGS: 107 16:52:29 125.874899 11.1029 BFGS: 108 16:52:29 124.271380 10.9856 BFGS: 109 16:52:29 122.680081 10.8686 BFGS: 110 16:52:29 121.101071 10.7520 BFGS: 111 16:52:29 119.534418 10.6358 BFGS: 112 16:52:29 117.983640 10.5202 BFGS: 113 16:52:29 116.453089 10.4057 BFGS: 114 16:52:29 114.942507 10.2921 BFGS: 115 16:52:29 113.451640 10.1794 BFGS: 116 16:52:29 111.980238 10.0677 BFGS: 117 16:52:29 110.528059 9.9570 BFGS: 118 16:52:29 109.094864 9.8471 BFGS: 119 16:52:29 107.680419 9.7382 BFGS: 120 16:52:29 106.284496 9.6301 BFGS: 121 16:52:29 104.906871 9.5229 BFGS: 122 16:52:29 103.547324 9.4166 BFGS: 123 16:52:29 102.205640 9.3112 BFGS: 124 16:52:29 100.881608 9.2066 BFGS: 125 16:52:29 99.575022 9.1029 BFGS: 126 16:52:29 98.285677 9.0000 BFGS: 127 16:52:29 97.013375 8.8979 BFGS: 128 16:52:29 95.757921 8.7967 BFGS: 129 16:52:29 94.519124 8.6962 BFGS: 130 16:52:29 93.296795 8.5965 BFGS: 131 16:52:29 92.090749 8.4977 BFGS: 132 16:52:29 90.900805 8.3996 BFGS: 133 16:52:29 89.726786 8.3022 BFGS: 134 16:52:29 88.568516 8.2056 BFGS: 135 16:52:29 87.425824 8.1098 BFGS: 136 16:52:29 86.298541 8.0147 BFGS: 137 16:52:29 85.186501 7.9203 BFGS: 138 16:52:29 84.089541 7.8267 BFGS: 139 16:52:29 83.007501 7.7338 BFGS: 140 16:52:29 81.940223 7.6415 BFGS: 141 16:52:29 80.887552 7.5500 BFGS: 142 16:52:29 79.849336 7.4592 BFGS: 143 16:52:29 78.825424 7.3690 BFGS: 144 16:52:29 77.815670 7.2796 BFGS: 145 16:52:29 76.819927 7.1907 BFGS: 146 16:52:29 75.838053 7.1026 BFGS: 147 16:52:29 74.869907 7.0151 BFGS: 148 16:52:29 73.915350 6.9283 BFGS: 149 16:52:29 72.974246 6.8421 BFGS: 150 16:52:29 72.046460 6.7565 BFGS: 151 16:52:29 71.131860 6.6715 BFGS: 152 16:52:29 70.230315 6.5872 BFGS: 153 16:52:29 69.341696 6.5035 BFGS: 154 16:52:29 68.465877 6.4204 BFGS: 155 16:52:29 67.602732 6.3379 BFGS: 156 16:52:29 66.752139 6.2560 BFGS: 157 16:52:29 65.913976 6.1746 BFGS: 158 16:52:29 65.088122 6.0939 BFGS: 159 16:52:29 64.274460 6.0137 BFGS: 160 16:52:29 63.472873 5.9341 BFGS: 161 16:52:29 62.683246 5.8551 BFGS: 162 16:52:29 61.905466 5.7766 BFGS: 163 16:52:29 61.139420 5.6986 BFGS: 164 16:52:29 60.384998 5.6212 BFGS: 165 16:52:29 59.642091 5.5444 BFGS: 166 16:52:29 58.910591 5.4681 BFGS: 167 16:52:29 58.190391 5.3923 BFGS: 168 16:52:29 57.481388 5.3170 BFGS: 169 16:52:29 56.783477 5.2423 BFGS: 170 16:52:29 56.096556 5.1681 BFGS: 171 16:52:29 55.420524 5.0944 BFGS: 172 16:52:29 54.755280 5.0211 BFGS: 173 16:52:29 54.100728 4.9484 BFGS: 174 16:52:29 53.456769 4.8762 BFGS: 175 16:52:29 52.823306 4.8045 BFGS: 176 16:52:29 52.200246 4.7332 BFGS: 177 16:52:29 51.587101 4.6658 BFGS: 178 16:52:29 50.982309 4.6200 BFGS: 179 16:52:29 50.381998 4.5775 BFGS: 180 16:52:29 49.786087 4.5354 BFGS: 181 16:52:29 49.194564 4.4935 BFGS: 182 16:52:29 48.607413 4.4518 BFGS: 183 16:52:29 48.024620 4.4105 BFGS: 184 16:52:29 47.446170 4.3694 BFGS: 185 16:52:29 46.872048 4.3286 BFGS: 186 16:52:30 46.302240 4.2880 BFGS: 187 16:52:30 45.736732 4.2477 BFGS: 188 16:52:30 45.175508 4.2077 BFGS: 189 16:52:30 44.618554 4.1679 BFGS: 190 16:52:30 44.065856 4.1283 BFGS: 191 16:52:30 43.517398 4.0891 BFGS: 192 16:52:30 42.973165 4.0500 BFGS: 193 16:52:30 42.433145 4.0112 BFGS: 194 16:52:30 41.897320 3.9727 BFGS: 195 16:52:30 41.365677 3.9344 BFGS: 196 16:52:30 40.838202 3.8964 BFGS: 197 16:52:30 40.314879 3.8585 BFGS: 198 16:52:30 39.795693 3.8210 BFGS: 199 16:52:30 39.280630 3.7836 BFGS: 200 16:52:30 38.769676 3.7465 BFGS: 201 16:52:30 38.262815 3.7097 BFGS: 202 16:52:30 37.760033 3.6730 BFGS: 203 16:52:30 37.261315 3.6366 BFGS: 204 16:52:30 36.766647 3.6004 BFGS: 205 16:52:30 36.276013 3.5645 BFGS: 206 16:52:30 35.789400 3.5287 BFGS: 207 16:52:30 35.306792 3.4932 BFGS: 208 16:52:30 34.828176 3.4579 BFGS: 209 16:52:30 34.353536 3.4228 BFGS: 210 16:52:30 33.882858 3.3880 BFGS: 211 16:52:30 33.416127 3.3533 BFGS: 212 16:52:30 32.953330 3.3189 BFGS: 213 16:52:30 32.494451 3.2847 BFGS: 214 16:52:30 32.039476 3.2506 BFGS: 215 16:52:30 31.588390 3.2168 BFGS: 216 16:52:30 31.141180 3.1832 BFGS: 217 16:52:30 30.697831 3.1498 BFGS: 218 16:52:30 30.258329 3.1167 BFGS: 219 16:52:30 29.822659 3.0837 BFGS: 220 16:52:30 29.390807 3.0509 BFGS: 221 16:52:30 28.962759 3.0183 BFGS: 222 16:52:30 28.538500 2.9859 BFGS: 223 16:52:30 28.118017 2.9537 BFGS: 224 16:52:30 27.701295 2.9217 BFGS: 225 16:52:30 27.288320 2.8899 BFGS: 226 16:52:30 26.879078 2.8583 BFGS: 227 16:52:30 26.473555 2.8268 BFGS: 228 16:52:30 26.071737 2.7956 BFGS: 229 16:52:30 25.673609 2.7645 BFGS: 230 16:52:30 25.279158 2.7337 BFGS: 231 16:52:30 24.888370 2.7030 BFGS: 232 16:52:30 24.501231 2.6725 BFGS: 233 16:52:30 24.117726 2.6421 BFGS: 234 16:52:30 23.737842 2.6120 BFGS: 235 16:52:30 23.361565 2.5820 BFGS: 236 16:52:30 22.988881 2.5613 BFGS: 237 16:52:30 22.619775 2.5407 BFGS: 238 16:52:30 22.254235 2.5202 BFGS: 239 16:52:30 21.892245 2.4997 BFGS: 240 16:52:30 21.533793 2.4793 BFGS: 241 16:52:30 21.178863 2.4590 BFGS: 242 16:52:30 20.827443 2.4387 BFGS: 243 16:52:30 20.479518 2.4185 BFGS: 244 16:52:30 20.135075 2.3983 BFGS: 245 16:52:30 19.794099 2.3782 BFGS: 246 16:52:30 19.456576 2.3581 BFGS: 247 16:52:30 19.122493 2.3381 BFGS: 248 16:52:30 18.791836 2.3182 BFGS: 249 16:52:30 18.464591 2.2983 BFGS: 250 16:52:30 18.140744 2.2785 BFGS: 251 16:52:30 17.820280 2.2587 BFGS: 252 16:52:30 17.503187 2.2390 BFGS: 253 16:52:30 17.189450 2.2194 BFGS: 254 16:52:30 16.879056 2.1998 BFGS: 255 16:52:30 16.571990 2.1803 BFGS: 256 16:52:30 16.268238 2.1608 BFGS: 257 16:52:30 15.967788 2.1414 BFGS: 258 16:52:30 15.670624 2.1221 BFGS: 259 16:52:30 15.376734 2.1028 BFGS: 260 16:52:30 15.086103 2.0836 BFGS: 261 16:52:30 14.798718 2.0644 BFGS: 262 16:52:30 14.514565 2.0453 BFGS: 263 16:52:30 14.233630 2.0263 BFGS: 264 16:52:30 13.955900 2.0073 BFGS: 265 16:52:30 13.681361 1.9884 BFGS: 266 16:52:30 13.409999 1.9696 BFGS: 267 16:52:30 13.141802 1.9508 BFGS: 268 16:52:30 12.876755 1.9320 BFGS: 269 16:52:30 12.614845 1.9134 BFGS: 270 16:52:30 12.356473 1.8948 BFGS: 271 16:52:30 12.101854 1.8763 BFGS: 272 16:52:30 11.850949 1.8580 BFGS: 273 16:52:30 11.603720 1.8397 BFGS: 274 16:52:30 11.360130 1.8216 BFGS: 275 16:52:30 11.120143 1.8035 BFGS: 276 16:52:30 10.883720 1.7856 BFGS: 277 16:52:30 10.650826 1.7678 BFGS: 278 16:52:30 10.421427 1.7500 BFGS: 279 16:52:30 10.195485 1.7324 BFGS: 280 16:52:30 9.972968 1.7149 BFGS: 281 16:52:30 9.753840 1.6974 BFGS: 282 16:52:30 9.538067 1.6801 BFGS: 283 16:52:30 9.325617 1.6629 BFGS: 284 16:52:30 9.116457 1.6457 BFGS: 285 16:52:30 8.910554 1.6287 BFGS: 286 16:52:30 8.707875 1.6117 BFGS: 287 16:52:30 8.508389 1.5949 BFGS: 288 16:52:30 8.312066 1.5781 BFGS: 289 16:52:30 8.118873 1.5615 BFGS: 290 16:52:30 7.928781 1.5449 BFGS: 291 16:52:30 7.741759 1.5284 BFGS: 292 16:52:30 7.557777 1.5121 BFGS: 293 16:52:30 7.376807 1.4958 BFGS: 294 16:52:30 7.198818 1.4796 BFGS: 295 16:52:30 7.023783 1.4634 BFGS: 296 16:52:30 6.851673 1.4474 BFGS: 297 16:52:30 6.682460 1.4315 BFGS: 298 16:52:30 6.516116 1.4156 BFGS: 299 16:52:30 6.352614 1.3998 BFGS: 300 16:52:30 6.191926 1.3842 BFGS: 301 16:52:30 6.034027 1.3686 BFGS: 302 16:52:30 5.878889 1.3530 BFGS: 303 16:52:30 5.726486 1.3376 BFGS: 304 16:52:30 5.576792 1.3223 BFGS: 305 16:52:30 5.429782 1.3070 BFGS: 306 16:52:30 5.285429 1.2918 BFGS: 307 16:52:30 5.143710 1.2767 BFGS: 308 16:52:30 5.004599 1.2617 BFGS: 309 16:52:30 4.868071 1.2467 BFGS: 310 16:52:30 4.734101 1.2318 BFGS: 311 16:52:30 4.602666 1.2170 BFGS: 312 16:52:30 4.473742 1.2023 BFGS: 313 16:52:30 4.347304 1.1877 BFGS: 314 16:52:30 4.223329 1.1731 BFGS: 315 16:52:30 4.101793 1.1586 BFGS: 316 16:52:30 3.982673 1.1442 BFGS: 317 16:52:30 3.865947 1.1298 BFGS: 318 16:52:30 3.751590 1.1156 BFGS: 319 16:52:30 3.639581 1.1014 BFGS: 320 16:52:30 3.529896 1.0872 BFGS: 321 16:52:30 3.422513 1.0732 BFGS: 322 16:52:30 3.317410 1.0592 BFGS: 323 16:52:30 3.214564 1.0453 BFGS: 324 16:52:30 3.113953 1.0314 BFGS: 325 16:52:30 3.015556 1.0177 BFGS: 326 16:52:30 2.919350 1.0040 BFGS: 327 16:52:30 2.825314 0.9903 BFGS: 328 16:52:30 2.733425 0.9767 BFGS: 329 16:52:30 2.643663 0.9633 BFGS: 330 16:52:30 2.556006 0.9498 BFGS: 331 16:52:30 2.470432 0.9365 BFGS: 332 16:52:30 2.386920 0.9232 BFGS: 333 16:52:30 2.305449 0.9099 BFGS: 334 16:52:30 2.225998 0.8968 BFGS: 335 16:52:30 2.148545 0.8837 BFGS: 336 16:52:30 2.073070 0.8706 BFGS: 337 16:52:30 1.999550 0.8577 BFGS: 338 16:52:30 1.927966 0.8448 BFGS: 339 16:52:30 1.858297 0.8319 BFGS: 340 16:52:30 1.790521 0.8191 BFGS: 341 16:52:30 1.724617 0.8064 BFGS: 342 16:52:30 1.660565 0.7938 BFGS: 343 16:52:30 1.598344 0.7812 BFGS: 344 16:52:31 1.537933 0.7687 BFGS: 345 16:52:31 1.479310 0.7562 BFGS: 346 16:52:31 1.422456 0.7438 BFGS: 347 16:52:31 1.367349 0.7315 BFGS: 348 16:52:31 1.313968 0.7192 BFGS: 349 16:52:31 1.262292 0.7070 BFGS: 350 16:52:31 1.212300 0.6948 BFGS: 351 16:52:31 1.163972 0.6827 BFGS: 352 16:52:31 1.117285 0.6707 BFGS: 353 16:52:31 1.072218 0.6587 BFGS: 354 16:52:31 1.028751 0.6468 BFGS: 355 16:52:31 0.986862 0.6349 BFGS: 356 16:52:31 0.946529 0.6231 BFGS: 357 16:52:31 0.907730 0.6114 BFGS: 358 16:52:31 0.870443 0.5997 BFGS: 359 16:52:31 0.834647 0.5881 BFGS: 360 16:52:31 0.800319 0.5765 BFGS: 361 16:52:31 0.767435 0.5650 BFGS: 362 16:52:31 0.735975 0.5535 BFGS: 363 16:52:31 0.705913 0.5421 BFGS: 364 16:52:31 0.677227 0.5308 BFGS: 365 16:52:31 0.649892 0.5195 BFGS: 366 16:52:31 0.623839 0.5083 BFGS: 367 16:52:31 0.598666 0.4971 BFGS: 368 16:52:31 0.574088 0.4860 BFGS: 369 16:52:31 0.550064 0.4749 BFGS: 370 16:52:31 0.526592 0.4639 BFGS: 371 16:52:31 0.503669 0.4529 BFGS: 372 16:52:31 0.481292 0.4420 BFGS: 373 16:52:31 0.459459 0.4311 BFGS: 374 16:52:31 0.438168 0.4203 BFGS: 375 16:52:31 0.417415 0.4096 BFGS: 376 16:52:31 0.397198 0.3989 BFGS: 377 16:52:31 0.377514 0.3882 BFGS: 378 16:52:31 0.358361 0.3776 BFGS: 379 16:52:31 0.339737 0.3671 BFGS: 380 16:52:31 0.321638 0.3566 BFGS: 381 16:52:31 0.304063 0.3461 BFGS: 382 16:52:31 0.287009 0.3357 BFGS: 383 16:52:31 0.270472 0.3254 BFGS: 384 16:52:31 0.254452 0.3151 BFGS: 385 16:52:31 0.238946 0.3048 BFGS: 386 16:52:31 0.223950 0.2946 BFGS: 387 16:52:31 0.209463 0.2845 BFGS: 388 16:52:31 0.195482 0.2744 BFGS: 389 16:52:31 0.182005 0.2643 BFGS: 390 16:52:31 0.169029 0.2543 BFGS: 391 16:52:31 0.156553 0.2444 BFGS: 392 16:52:31 0.144574 0.2344 BFGS: 393 16:52:31 0.133089 0.2246 BFGS: 394 16:52:31 0.122096 0.2148 BFGS: 395 16:52:31 0.111593 0.2050 BFGS: 396 16:52:31 0.101577 0.1953 BFGS: 397 16:52:31 0.092047 0.1856 BFGS: 398 16:52:31 0.083000 0.1759 BFGS: 399 16:52:31 0.074434 0.1664 BFGS: 400 16:52:31 0.066347 0.1568 BFGS: 401 16:52:31 0.058736 0.1473 BFGS: 402 16:52:31 0.051599 0.1378 BFGS: 403 16:52:31 0.044935 0.1284 BFGS: 404 16:52:31 0.038740 0.1191 BFGS: 405 16:52:31 0.033013 0.1097 BFGS: 406 16:52:31 0.027752 0.1005 BFGS: 407 16:52:31 0.022954 0.0912 BFGS: 408 16:52:31 0.018617 0.0820 BFGS: 409 16:52:31 0.014739 0.0729 BFGS: 410 16:52:31 0.011319 0.0638 BFGS: 411 16:52:31 0.008354 0.0547 BFGS: 412 16:52:31 0.005842 0.0457 BFGS: 413 16:52:31 0.003781 0.0367 BFGS: 414 16:52:31 0.002168 0.0277 BFGS: 415 16:52:31 0.001003 0.0188 BFGS: 416 16:52:31 0.000282 0.0100 BFGS: 417 16:52:31 0.000004 0.0011 BFGS: 418 16:52:31 0.000000 0.0001 BFGS: 419 16:52:31 0.000000 0.0000 BFGS: 420 16:52:31 -0.000000 0.0000 Minimization converged after 420 steps. Maximum force component: 3.157026905180974e-11 eV/Angstrom Maximum stress component: 3.89122410492828e-11 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 = [[0.00000000e+00 2.51862336e-01 1.79290934e-32] [4.66780599e-36 7.48137664e-01 0.00000000e+00] [0.00000000e+00 7.51862336e-01 5.00000000e-01] [5.18393009e-36 2.48137664e-01 5.00000000e-01] [5.00000000e-01 2.51862336e-01 5.00000000e-01] [5.00000000e-01 7.48137664e-01 5.00000000e-01] [5.00000000e-01 7.51862336e-01 0.00000000e+00] [5.00000000e-01 2.48137664e-01 0.00000000e+00] [2.48343149e-01 1.00000000e+00 0.00000000e+00] [7.51656851e-01 1.00000000e+00 2.47209676e-37] [2.48343149e-01 5.00000000e-01 5.00000000e-01] [7.51656851e-01 5.00000000e-01 5.00000000e-01] [7.48343149e-01 1.00000000e+00 5.00000000e-01] [2.51656851e-01 1.00000000e+00 5.00000000e-01] [7.48343149e-01 5.00000000e-01 3.58581867e-32] [2.51656851e-01 5.00000000e-01 3.58581867e-32]] cellpar = Cell([[11.580476252916325, -1.9092325292209123e-52, 5.777100258059792e-37], [-2.749931312735156e-52, 20.082039371786447, 2.0269202205584443e-15], [-5.924329380055402e-37, 8.635158874558418e-16, 10.99973224468835]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.15702691e-11 5.20487960e-64 -1.57493186e-48] [ 3.15702691e-11 -5.20487960e-64 1.57493186e-48] [-3.15702691e-11 5.20487960e-64 -1.57493186e-48] [ 3.15702691e-11 -5.20487960e-64 1.57493186e-48] [-3.15702691e-11 5.20487960e-64 -1.57493186e-48] [ 3.15702691e-11 -5.20487960e-64 1.57493186e-48] [-3.15702691e-11 5.20487960e-64 -1.57493186e-48] [ 3.15702691e-11 -5.20487960e-64 1.57493186e-48]] stress = [-1.89435679e-15 -9.36094402e-43 -3.89122410e-11 -8.24967932e-28 1.89073768e-48 4.00590794e-65] 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