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_NakanoKaliaVashishta_1994_SiO__SM_503555646986_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 16:18:28 290.514461 25.7340 BFGS: 1 16:18:28 286.579254 25.3533 BFGS: 2 16:18:28 282.713604 24.9804 BFGS: 3 16:18:28 278.907794 24.6138 BFGS: 4 16:18:28 275.205528 24.2575 BFGS: 5 16:18:28 271.590883 23.9095 BFGS: 6 16:18:28 268.052959 23.5687 BFGS: 7 16:18:28 264.583580 23.2366 BFGS: 8 16:18:28 261.171565 22.9098 BFGS: 9 16:18:28 257.811575 22.5905 BFGS: 10 16:18:28 254.499169 22.2779 BFGS: 11 16:18:28 251.230948 21.9689 BFGS: 12 16:18:28 248.004658 21.6640 BFGS: 13 16:18:28 244.820029 21.3651 BFGS: 14 16:18:28 241.684683 21.0717 BFGS: 15 16:18:28 238.595845 20.7835 BFGS: 16 16:18:28 235.551287 20.5000 BFGS: 17 16:18:28 232.549008 20.2268 BFGS: 18 16:18:28 229.583807 19.9623 BFGS: 19 16:18:28 226.652061 19.7010 BFGS: 20 16:18:28 223.753009 19.4428 BFGS: 21 16:18:28 220.885881 19.1876 BFGS: 22 16:18:28 218.049899 18.9358 BFGS: 23 16:18:28 215.245265 18.6874 BFGS: 24 16:18:28 212.472624 18.4419 BFGS: 25 16:18:28 209.730873 18.1992 BFGS: 26 16:18:28 207.018930 17.9590 BFGS: 27 16:18:28 204.335736 17.7211 BFGS: 28 16:18:28 201.680269 17.4854 BFGS: 29 16:18:28 199.050882 17.2549 BFGS: 30 16:18:28 196.441356 17.0260 BFGS: 31 16:18:28 193.848738 16.7976 BFGS: 32 16:18:28 191.271255 16.5695 BFGS: 33 16:18:28 188.707717 16.3423 BFGS: 34 16:18:28 186.159388 16.1162 BFGS: 35 16:18:28 183.628645 15.8910 BFGS: 36 16:18:28 181.119059 15.6671 BFGS: 37 16:18:28 178.639492 15.4448 BFGS: 38 16:18:28 176.188462 15.2241 BFGS: 39 16:18:28 173.764898 15.0047 BFGS: 40 16:18:28 171.368148 14.7867 BFGS: 41 16:18:28 168.997979 14.5700 BFGS: 42 16:18:28 166.654570 14.3544 BFGS: 43 16:18:28 164.338496 14.1400 BFGS: 44 16:18:28 162.050377 13.9420 BFGS: 45 16:18:28 159.788354 13.7764 BFGS: 46 16:18:28 157.550886 13.6121 BFGS: 47 16:18:28 155.340009 13.4564 BFGS: 48 16:18:28 153.158227 13.3030 BFGS: 49 16:18:28 151.007545 13.1495 BFGS: 50 16:18:28 148.889711 12.9956 BFGS: 51 16:18:28 146.813089 12.8415 BFGS: 52 16:18:28 144.784513 12.6875 BFGS: 53 16:18:28 142.803871 12.5332 BFGS: 54 16:18:28 140.870710 12.3787 BFGS: 55 16:18:28 138.984273 12.2236 BFGS: 56 16:18:28 137.143227 12.0723 BFGS: 57 16:18:28 135.345171 11.9218 BFGS: 58 16:18:29 133.588855 11.7705 BFGS: 59 16:18:29 131.873157 11.6184 BFGS: 60 16:18:29 130.196335 11.4810 BFGS: 61 16:18:29 128.554990 11.3638 BFGS: 62 16:18:29 126.950324 11.2462 BFGS: 63 16:18:29 125.381723 11.1278 BFGS: 64 16:18:29 123.848451 11.0088 BFGS: 65 16:18:29 122.349688 10.8889 BFGS: 66 16:18:29 120.883776 10.7689 BFGS: 67 16:18:29 119.444328 10.6485 BFGS: 68 16:18:29 118.028913 10.5271 BFGS: 69 16:18:29 116.636751 10.4044 BFGS: 70 16:18:29 115.267058 10.2814 BFGS: 71 16:18:29 113.917832 10.1582 BFGS: 72 16:18:29 112.587538 10.0338 BFGS: 73 16:18:29 111.275649 9.9094 BFGS: 74 16:18:29 109.981644 9.7847 BFGS: 75 16:18:29 108.705129 9.6589 BFGS: 76 16:18:29 107.445658 9.5321 BFGS: 77 16:18:29 106.202861 9.4044 BFGS: 78 16:18:29 104.975389 9.2944 BFGS: 79 16:18:29 103.765611 9.1862 BFGS: 80 16:18:29 102.572386 9.0785 BFGS: 81 16:18:29 101.393053 8.9707 BFGS: 82 16:18:29 100.224053 8.8622 BFGS: 83 16:18:29 99.065047 8.7531 BFGS: 84 16:18:29 97.915881 8.6436 BFGS: 85 16:18:29 96.776521 8.5337 BFGS: 86 16:18:29 95.647025 8.4235 BFGS: 87 16:18:29 94.536280 8.3284 BFGS: 88 16:18:29 93.440854 8.2339 BFGS: 89 16:18:29 92.360879 8.1455 BFGS: 90 16:18:29 91.296496 8.0834 BFGS: 91 16:18:29 90.247475 8.0293 BFGS: 92 16:18:29 89.214579 7.9780 BFGS: 93 16:18:29 88.197789 7.9360 BFGS: 94 16:18:29 87.198503 7.8954 BFGS: 95 16:18:29 86.216474 7.8548 BFGS: 96 16:18:29 85.251340 7.8141 BFGS: 97 16:18:29 84.302743 7.7733 BFGS: 98 16:18:29 83.370290 7.7328 BFGS: 99 16:18:29 82.453029 7.6927 BFGS: 100 16:18:29 81.550076 7.6522 BFGS: 101 16:18:29 80.661096 7.6113 BFGS: 102 16:18:29 79.785750 7.5699 BFGS: 103 16:18:29 78.923693 7.5279 BFGS: 104 16:18:29 78.074579 7.4853 BFGS: 105 16:18:29 77.238061 7.4421 BFGS: 106 16:18:29 76.413789 7.3984 BFGS: 107 16:18:29 75.601425 7.3540 BFGS: 108 16:18:29 74.800761 7.3092 BFGS: 109 16:18:29 74.011545 7.2637 BFGS: 110 16:18:29 73.233391 7.2178 BFGS: 111 16:18:29 72.465932 7.1712 BFGS: 112 16:18:29 71.708821 7.1242 BFGS: 113 16:18:29 70.961727 7.0766 BFGS: 114 16:18:29 70.224338 7.0286 BFGS: 115 16:18:29 69.496358 6.9801 BFGS: 116 16:18:29 68.777509 6.9311 BFGS: 117 16:18:29 68.067528 6.8817 BFGS: 118 16:18:29 67.366168 6.8318 BFGS: 119 16:18:29 66.673197 6.7816 BFGS: 120 16:18:29 65.988398 6.7311 BFGS: 121 16:18:29 65.311567 6.6802 BFGS: 122 16:18:29 64.642513 6.6290 BFGS: 123 16:18:29 63.981058 6.5775 BFGS: 124 16:18:29 63.327036 6.5257 BFGS: 125 16:18:29 62.680290 6.4737 BFGS: 126 16:18:29 62.040674 6.4215 BFGS: 127 16:18:29 61.408053 6.3691 BFGS: 128 16:18:29 60.782300 6.3165 BFGS: 129 16:18:29 60.163294 6.2637 BFGS: 130 16:18:29 59.550765 6.2144 BFGS: 131 16:18:29 58.943823 6.1649 BFGS: 132 16:18:29 58.342273 6.1152 BFGS: 133 16:18:29 57.746014 6.0654 BFGS: 134 16:18:29 57.154955 6.0155 BFGS: 135 16:18:29 56.569016 5.9655 BFGS: 136 16:18:29 55.988122 5.9155 BFGS: 137 16:18:29 55.412208 5.8654 BFGS: 138 16:18:29 54.841214 5.8152 BFGS: 139 16:18:29 54.275083 5.7651 BFGS: 140 16:18:29 53.713767 5.7150 BFGS: 141 16:18:29 53.157219 5.6648 BFGS: 142 16:18:29 52.605397 5.6147 BFGS: 143 16:18:29 52.058264 5.5646 BFGS: 144 16:18:29 51.515785 5.5146 BFGS: 145 16:18:29 50.977930 5.4647 BFGS: 146 16:18:29 50.444668 5.4148 BFGS: 147 16:18:29 49.915974 5.3650 BFGS: 148 16:18:29 49.391823 5.3152 BFGS: 149 16:18:29 48.872194 5.2656 BFGS: 150 16:18:29 48.357064 5.2161 BFGS: 151 16:18:29 47.846412 5.1667 BFGS: 152 16:18:29 47.340221 5.1174 BFGS: 153 16:18:29 46.838471 5.0683 BFGS: 154 16:18:29 46.340876 5.0245 BFGS: 155 16:18:29 45.847498 4.9817 BFGS: 156 16:18:29 45.358300 4.9415 BFGS: 157 16:18:29 44.873181 4.9041 BFGS: 158 16:18:29 44.392377 4.8671 BFGS: 159 16:18:29 43.915838 4.8302 BFGS: 160 16:18:29 43.443522 4.7936 BFGS: 161 16:18:29 42.975394 4.7571 BFGS: 162 16:18:29 42.511419 4.7208 BFGS: 163 16:18:29 42.051422 4.6847 BFGS: 164 16:18:29 41.594591 4.6488 BFGS: 165 16:18:29 41.140683 4.6129 BFGS: 166 16:18:29 40.689648 4.5770 BFGS: 167 16:18:29 40.241451 4.5412 BFGS: 168 16:18:29 39.796061 4.5054 BFGS: 169 16:18:29 39.353453 4.4698 BFGS: 170 16:18:29 38.913604 4.4342 BFGS: 171 16:18:29 38.476496 4.3987 BFGS: 172 16:18:29 38.042111 4.3632 BFGS: 173 16:18:29 37.610434 4.3279 BFGS: 174 16:18:29 37.181451 4.2926 BFGS: 175 16:18:29 36.755149 4.2574 BFGS: 176 16:18:29 36.331517 4.2222 BFGS: 177 16:18:29 35.910547 4.1871 BFGS: 178 16:18:29 35.492232 4.1521 BFGS: 179 16:18:29 35.076567 4.1171 BFGS: 180 16:18:29 34.663549 4.0822 BFGS: 181 16:18:29 34.253177 4.0473 BFGS: 182 16:18:29 33.845454 4.0174 BFGS: 183 16:18:29 33.440384 3.9900 BFGS: 184 16:18:29 33.037975 3.9625 BFGS: 185 16:18:29 32.638238 3.9348 BFGS: 186 16:18:29 32.241185 3.9074 BFGS: 187 16:18:29 31.846529 3.8845 BFGS: 188 16:18:29 31.453882 3.8617 BFGS: 189 16:18:29 31.063201 3.8387 BFGS: 190 16:18:29 30.674460 3.8157 BFGS: 191 16:18:29 30.287643 3.7926 BFGS: 192 16:18:29 29.902745 3.7695 BFGS: 193 16:18:29 29.519773 3.7462 BFGS: 194 16:18:29 29.138738 3.7228 BFGS: 195 16:18:29 28.759662 3.6993 BFGS: 196 16:18:29 28.382572 3.6757 BFGS: 197 16:18:29 28.007504 3.6519 BFGS: 198 16:18:29 27.634496 3.6280 BFGS: 199 16:18:29 27.263596 3.6040 BFGS: 200 16:18:29 26.894854 3.5798 BFGS: 201 16:18:29 26.528328 3.5554 BFGS: 202 16:18:29 26.164115 3.5310 BFGS: 203 16:18:29 25.802593 3.5066 BFGS: 204 16:18:29 25.443955 3.4820 BFGS: 205 16:18:29 25.088285 3.4572 BFGS: 206 16:18:29 24.735666 3.4322 BFGS: 207 16:18:29 24.386182 3.4070 BFGS: 208 16:18:29 24.039915 3.3816 BFGS: 209 16:18:29 23.696945 3.3561 BFGS: 210 16:18:29 23.357348 3.3303 BFGS: 211 16:18:29 23.021198 3.3043 BFGS: 212 16:18:29 22.688604 3.2782 BFGS: 213 16:18:29 22.360550 3.2520 BFGS: 214 16:18:29 22.037054 3.2256 BFGS: 215 16:18:29 21.718130 3.1991 BFGS: 216 16:18:29 21.403780 3.1726 BFGS: 217 16:18:29 21.094004 3.1459 BFGS: 218 16:18:29 20.788791 3.1192 BFGS: 219 16:18:29 20.488123 3.0924 BFGS: 220 16:18:29 20.191976 3.0656 BFGS: 221 16:18:29 19.900319 3.0387 BFGS: 222 16:18:29 19.613113 3.0117 BFGS: 223 16:18:30 19.330315 2.9847 BFGS: 224 16:18:30 19.051873 2.9577 BFGS: 225 16:18:30 18.777731 2.9307 BFGS: 226 16:18:30 18.507829 2.9037 BFGS: 227 16:18:30 18.242099 2.8767 BFGS: 228 16:18:30 17.980473 2.8498 BFGS: 229 16:18:30 17.722824 2.8229 BFGS: 230 16:18:30 17.468567 2.7963 BFGS: 231 16:18:30 17.217428 2.7696 BFGS: 232 16:18:30 16.969277 2.7429 BFGS: 233 16:18:30 16.724005 2.7162 BFGS: 234 16:18:30 16.481520 2.6894 BFGS: 235 16:18:30 16.241743 2.6627 BFGS: 236 16:18:30 16.004607 2.6359 BFGS: 237 16:18:30 15.770053 2.6091 BFGS: 238 16:18:30 15.538028 2.5824 BFGS: 239 16:18:30 15.308486 2.5556 BFGS: 240 16:18:30 15.081386 2.5289 BFGS: 241 16:18:30 14.856692 2.5023 BFGS: 242 16:18:30 14.634369 2.4756 BFGS: 243 16:18:30 14.414389 2.4490 BFGS: 244 16:18:30 14.196722 2.4225 BFGS: 245 16:18:30 13.981345 2.3961 BFGS: 246 16:18:30 13.768231 2.3697 BFGS: 247 16:18:30 13.557360 2.3434 BFGS: 248 16:18:30 13.348711 2.3172 BFGS: 249 16:18:30 13.142262 2.2910 BFGS: 250 16:18:30 12.937996 2.2650 BFGS: 251 16:18:30 12.735893 2.2391 BFGS: 252 16:18:30 12.535935 2.2133 BFGS: 253 16:18:30 12.338104 2.1876 BFGS: 254 16:18:30 12.142382 2.1621 BFGS: 255 16:18:30 11.948751 2.1367 BFGS: 256 16:18:30 11.757194 2.1114 BFGS: 257 16:18:30 11.567693 2.0862 BFGS: 258 16:18:30 11.380229 2.0612 BFGS: 259 16:18:30 11.194785 2.0364 BFGS: 260 16:18:30 11.011340 2.0117 BFGS: 261 16:18:30 10.829878 1.9871 BFGS: 262 16:18:30 10.650377 1.9627 BFGS: 263 16:18:30 10.472820 1.9385 BFGS: 264 16:18:30 10.297185 1.9145 BFGS: 265 16:18:30 10.123446 1.8906 BFGS: 266 16:18:30 9.951518 1.8668 BFGS: 267 16:18:30 9.781467 1.8432 BFGS: 268 16:18:30 9.613264 1.8198 BFGS: 269 16:18:30 9.446881 1.7965 BFGS: 270 16:18:30 9.282294 1.7733 BFGS: 271 16:18:30 9.119482 1.7503 BFGS: 272 16:18:30 8.958424 1.7274 BFGS: 273 16:18:30 8.799099 1.7047 BFGS: 274 16:18:30 8.641489 1.6821 BFGS: 275 16:18:30 8.485576 1.6597 BFGS: 276 16:18:30 8.331344 1.6373 BFGS: 277 16:18:30 8.178776 1.6152 BFGS: 278 16:18:30 8.027857 1.5931 BFGS: 279 16:18:30 7.878572 1.5712 BFGS: 280 16:18:30 7.730906 1.5495 BFGS: 281 16:18:30 7.584845 1.5278 BFGS: 282 16:18:30 7.440377 1.5064 BFGS: 283 16:18:30 7.297489 1.4850 BFGS: 284 16:18:30 7.156168 1.4638 BFGS: 285 16:18:30 7.016403 1.4427 BFGS: 286 16:18:30 6.878184 1.4218 BFGS: 287 16:18:30 6.741499 1.4010 BFGS: 288 16:18:30 6.606338 1.3803 BFGS: 289 16:18:30 6.472693 1.3597 BFGS: 290 16:18:30 6.340554 1.3393 BFGS: 291 16:18:30 6.209912 1.3190 BFGS: 292 16:18:30 6.080760 1.2989 BFGS: 293 16:18:30 5.953090 1.2789 BFGS: 294 16:18:30 5.826895 1.2590 BFGS: 295 16:18:30 5.702168 1.2392 BFGS: 296 16:18:30 5.578903 1.2196 BFGS: 297 16:18:30 5.457095 1.2001 BFGS: 298 16:18:30 5.336737 1.1807 BFGS: 299 16:18:30 5.217825 1.1614 BFGS: 300 16:18:30 5.100355 1.1423 BFGS: 301 16:18:30 4.984414 1.1261 BFGS: 302 16:18:30 4.870025 1.1117 BFGS: 303 16:18:30 4.757180 1.0973 BFGS: 304 16:18:30 4.645870 1.0829 BFGS: 305 16:18:30 4.536084 1.0685 BFGS: 306 16:18:30 4.427816 1.0542 BFGS: 307 16:18:30 4.321057 1.0399 BFGS: 308 16:18:30 4.215800 1.0256 BFGS: 309 16:18:30 4.112038 1.0113 BFGS: 310 16:18:30 4.009765 0.9970 BFGS: 311 16:18:30 3.908973 0.9828 BFGS: 312 16:18:30 3.809657 0.9686 BFGS: 313 16:18:30 3.711812 0.9544 BFGS: 314 16:18:30 3.615432 0.9403 BFGS: 315 16:18:30 3.520512 0.9261 BFGS: 316 16:18:30 3.427048 0.9120 BFGS: 317 16:18:30 3.335036 0.8979 BFGS: 318 16:18:30 3.244470 0.8839 BFGS: 319 16:18:30 3.155348 0.8698 BFGS: 320 16:18:30 3.067666 0.8558 BFGS: 321 16:18:30 2.981420 0.8418 BFGS: 322 16:18:30 2.896609 0.8278 BFGS: 323 16:18:30 2.813228 0.8139 BFGS: 324 16:18:30 2.731276 0.7999 BFGS: 325 16:18:30 2.650750 0.7860 BFGS: 326 16:18:30 2.571648 0.7721 BFGS: 327 16:18:30 2.493968 0.7583 BFGS: 328 16:18:30 2.417709 0.7445 BFGS: 329 16:18:30 2.342868 0.7307 BFGS: 330 16:18:30 2.269445 0.7169 BFGS: 331 16:18:30 2.197438 0.7031 BFGS: 332 16:18:30 2.126846 0.6894 BFGS: 333 16:18:30 2.057669 0.6757 BFGS: 334 16:18:30 1.989904 0.6621 BFGS: 335 16:18:30 1.923537 0.6485 BFGS: 336 16:18:30 1.858578 0.6350 BFGS: 337 16:18:30 1.795009 0.6221 BFGS: 338 16:18:30 1.732754 0.6095 BFGS: 339 16:18:30 1.671742 0.5973 BFGS: 340 16:18:30 1.611945 0.5851 BFGS: 341 16:18:30 1.553354 0.5730 BFGS: 342 16:18:30 1.495959 0.5609 BFGS: 343 16:18:30 1.439750 0.5489 BFGS: 344 16:18:30 1.384720 0.5370 BFGS: 345 16:18:30 1.330855 0.5251 BFGS: 346 16:18:30 1.278167 0.5132 BFGS: 347 16:18:30 1.226649 0.5014 BFGS: 348 16:18:30 1.176292 0.4896 BFGS: 349 16:18:30 1.127089 0.4779 BFGS: 350 16:18:30 1.079033 0.4662 BFGS: 351 16:18:31 1.032117 0.4546 BFGS: 352 16:18:31 0.986334 0.4430 BFGS: 353 16:18:31 0.941678 0.4314 BFGS: 354 16:18:31 0.898143 0.4200 BFGS: 355 16:18:31 0.855722 0.4085 BFGS: 356 16:18:31 0.814410 0.3971 BFGS: 357 16:18:31 0.774201 0.3858 BFGS: 358 16:18:31 0.735088 0.3745 BFGS: 359 16:18:31 0.697067 0.3633 BFGS: 360 16:18:31 0.660132 0.3521 BFGS: 361 16:18:31 0.624277 0.3410 BFGS: 362 16:18:31 0.589498 0.3299 BFGS: 363 16:18:31 0.555789 0.3189 BFGS: 364 16:18:31 0.523145 0.3079 BFGS: 365 16:18:31 0.491561 0.2970 BFGS: 366 16:18:31 0.461032 0.2861 BFGS: 367 16:18:31 0.431553 0.2753 BFGS: 368 16:18:31 0.403119 0.2645 BFGS: 369 16:18:31 0.375727 0.2538 BFGS: 370 16:18:31 0.349370 0.2432 BFGS: 371 16:18:31 0.324045 0.2326 BFGS: 372 16:18:31 0.299746 0.2221 BFGS: 373 16:18:31 0.276470 0.2116 BFGS: 374 16:18:31 0.254212 0.2011 BFGS: 375 16:18:31 0.232968 0.1908 BFGS: 376 16:18:31 0.212723 0.1811 BFGS: 377 16:18:31 0.193452 0.1718 BFGS: 378 16:18:31 0.175148 0.1625 BFGS: 379 16:18:31 0.157808 0.1532 BFGS: 380 16:18:31 0.141426 0.1441 BFGS: 381 16:18:31 0.126001 0.1350 BFGS: 382 16:18:31 0.111530 0.1260 BFGS: 383 16:18:31 0.098008 0.1170 BFGS: 384 16:18:31 0.085435 0.1081 BFGS: 385 16:18:31 0.073807 0.0993 BFGS: 386 16:18:31 0.063123 0.0955 BFGS: 387 16:18:31 0.053381 0.0914 BFGS: 388 16:18:31 0.044579 0.0871 BFGS: 389 16:18:31 0.036715 0.0824 BFGS: 390 16:18:31 0.029788 0.0774 BFGS: 391 16:18:31 0.023788 0.0679 BFGS: 392 16:18:31 0.018669 0.0618 BFGS: 393 16:18:31 0.014411 0.0584 BFGS: 394 16:18:31 0.010921 0.0549 BFGS: 395 16:18:31 0.008142 0.0514 BFGS: 396 16:18:31 0.005947 0.0478 BFGS: 397 16:18:31 0.004240 0.0442 BFGS: 398 16:18:31 0.002913 0.0405 BFGS: 399 16:18:31 0.001964 0.0369 BFGS: 400 16:18:31 0.001372 0.0335 BFGS: 401 16:18:31 0.001052 0.0303 BFGS: 402 16:18:31 0.000831 0.0270 BFGS: 403 16:18:31 0.000638 0.0237 BFGS: 404 16:18:31 0.000471 0.0203 BFGS: 405 16:18:31 0.000330 0.0170 BFGS: 406 16:18:31 0.000213 0.0137 BFGS: 407 16:18:31 0.000122 0.0103 BFGS: 408 16:18:31 0.000056 0.0070 BFGS: 409 16:18:31 0.000016 0.0037 BFGS: 410 16:18:31 0.000000 0.0004 BFGS: 411 16:18:31 0.000000 0.0000 BFGS: 412 16:18:31 -0.000000 0.0000 Minimization converged after 412 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.496148681687001e-13 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 = [[0.83054221 0. 0.02087132] [0.16945779 0. 0.97912868] [0.33054221 0.5 0.02087132] [0.66945779 0.5 0.97912868] [0.4518014 0. 0.81703946] [0.5481986 0. 0.18296054] [0.9518014 0.5 0.81703946] [0.0481986 0.5 0.18296054] [0.72245088 0. 0.32827726] [0.27754912 0. 0.67172274] [0.22245088 0.5 0.32827726] [0.77754912 0.5 0.67172274] [0.40422952 0. 0.40308112] [0.59577048 0. 0.59691888] [0.90422952 0.5 0.40308112] [0.09577048 0.5 0.59691888]] cellpar = Cell([[31.00916268192344, 1.6824338909119805e-16, -3.348694664358993], [2.5540596321898002e-17, 5.499999999991506, -4.38029769683893e-17], [0.13660198118811148, -1.565617379414635e-16, 13.655820173314615]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [ 3.28964755e-46 -1.49614868e-13 -3.79680004e-46 1.09200999e-34 1.50263297e-45 -2.18448868e-32] energy per atom = -4.996003610813204e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0