element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:16:30 135.045869 4.2410 BFGS: 1 15:16:30 134.313707 4.2158 BFGS: 2 15:16:30 133.590106 4.1909 BFGS: 3 15:16:30 132.874667 4.1661 BFGS: 4 15:16:30 132.167039 4.1415 BFGS: 5 15:16:30 131.466694 4.1179 BFGS: 6 15:16:30 130.772825 4.0946 BFGS: 7 15:16:31 130.085154 4.0722 BFGS: 8 15:16:31 129.403401 4.0504 BFGS: 9 15:16:31 128.727410 4.0287 BFGS: 10 15:16:31 128.056984 4.0081 BFGS: 11 15:16:31 127.391794 3.9880 BFGS: 12 15:16:31 126.731722 3.9680 BFGS: 13 15:16:31 126.076683 3.9480 BFGS: 14 15:16:32 125.426600 3.9281 BFGS: 15 15:16:32 124.781362 3.9087 BFGS: 16 15:16:32 124.140786 3.8895 BFGS: 17 15:16:32 123.504770 3.8704 BFGS: 18 15:16:32 122.873259 3.8514 BFGS: 19 15:16:32 122.246203 3.8325 BFGS: 20 15:16:32 121.623554 3.8136 BFGS: 21 15:16:32 121.005266 3.7948 BFGS: 22 15:16:32 120.391296 3.7760 BFGS: 23 15:16:32 119.781602 3.7573 BFGS: 24 15:16:32 119.176144 3.7387 BFGS: 25 15:16:32 118.574882 3.7201 BFGS: 26 15:16:32 117.977768 3.7020 BFGS: 27 15:16:32 117.384670 3.6841 BFGS: 28 15:16:32 116.795450 3.6664 BFGS: 29 15:16:33 116.210072 3.6487 BFGS: 30 15:16:33 115.628498 3.6310 BFGS: 31 15:16:33 115.050695 3.6134 BFGS: 32 15:16:33 114.476628 3.5958 BFGS: 33 15:16:33 113.906261 3.5783 BFGS: 34 15:16:33 113.339514 3.5618 BFGS: 35 15:16:33 112.776350 3.5454 BFGS: 36 15:16:33 112.216736 3.5290 BFGS: 37 15:16:33 111.660641 3.5127 BFGS: 38 15:16:33 111.108034 3.4965 BFGS: 39 15:16:33 110.558880 3.4803 BFGS: 40 15:16:33 110.013147 3.4642 BFGS: 41 15:16:33 109.470801 3.4481 BFGS: 42 15:16:33 108.931808 3.4321 BFGS: 43 15:16:33 108.396127 3.4165 BFGS: 44 15:16:33 107.863676 3.4015 BFGS: 45 15:16:33 107.334435 3.3866 BFGS: 46 15:16:33 106.808369 3.3717 BFGS: 47 15:16:33 106.285447 3.3569 BFGS: 48 15:16:33 105.765635 3.3421 BFGS: 49 15:16:33 105.248900 3.3274 BFGS: 50 15:16:34 104.735211 3.3127 BFGS: 51 15:16:34 104.224536 3.2981 BFGS: 52 15:16:34 103.716843 3.2835 BFGS: 53 15:16:34 103.212100 3.2690 BFGS: 54 15:16:34 102.710278 3.2545 BFGS: 55 15:16:34 102.211346 3.2401 BFGS: 56 15:16:34 101.715273 3.2257 BFGS: 57 15:16:34 101.222031 3.2114 BFGS: 58 15:16:34 100.731591 3.1971 BFGS: 59 15:16:34 100.243922 3.1829 BFGS: 60 15:16:34 99.758998 3.1687 BFGS: 61 15:16:34 99.276790 3.1546 BFGS: 62 15:16:34 98.797271 3.1405 BFGS: 63 15:16:34 98.320414 3.1265 BFGS: 64 15:16:34 97.846193 3.1126 BFGS: 65 15:16:34 97.374581 3.0986 BFGS: 66 15:16:34 96.905552 3.0848 BFGS: 67 15:16:34 96.439082 3.0710 BFGS: 68 15:16:34 95.975145 3.0572 BFGS: 69 15:16:34 95.513718 3.0435 BFGS: 70 15:16:34 95.054777 3.0298 BFGS: 71 15:16:34 94.598297 3.0162 BFGS: 72 15:16:34 94.144257 3.0027 BFGS: 73 15:16:34 93.692633 2.9892 BFGS: 74 15:16:34 93.243403 2.9757 BFGS: 75 15:16:34 92.796545 2.9623 BFGS: 76 15:16:34 92.352039 2.9489 BFGS: 77 15:16:34 91.909863 2.9356 BFGS: 78 15:16:34 91.469997 2.9224 BFGS: 79 15:16:35 91.032420 2.9092 BFGS: 80 15:16:35 90.597113 2.8960 BFGS: 81 15:16:35 90.164057 2.8829 BFGS: 82 15:16:35 89.733232 2.8698 BFGS: 83 15:16:35 89.304621 2.8568 BFGS: 84 15:16:35 88.878204 2.8438 BFGS: 85 15:16:35 88.453964 2.8309 BFGS: 86 15:16:35 88.031883 2.8181 BFGS: 87 15:16:35 87.611945 2.8052 BFGS: 88 15:16:35 87.194132 2.7925 BFGS: 89 15:16:35 86.778428 2.7797 BFGS: 90 15:16:35 86.364817 2.7671 BFGS: 91 15:16:35 85.953283 2.7544 BFGS: 92 15:16:35 85.543810 2.7419 BFGS: 93 15:16:35 85.136384 2.7293 BFGS: 94 15:16:35 84.730988 2.7168 BFGS: 95 15:16:35 84.327610 2.7044 BFGS: 96 15:16:35 83.926234 2.6920 BFGS: 97 15:16:35 83.526846 2.6797 BFGS: 98 15:16:35 83.129433 2.6674 BFGS: 99 15:16:35 82.733980 2.6551 BFGS: 100 15:16:36 82.340476 2.6429 BFGS: 101 15:16:36 81.948906 2.6308 BFGS: 102 15:16:36 81.559258 2.6186 BFGS: 103 15:16:36 81.171520 2.6066 BFGS: 104 15:16:36 80.785679 2.5945 BFGS: 105 15:16:36 80.401723 2.5826 BFGS: 106 15:16:36 80.019640 2.5706 BFGS: 107 15:16:36 79.639419 2.5587 BFGS: 108 15:16:36 79.261048 2.5469 BFGS: 109 15:16:36 78.884517 2.5351 BFGS: 110 15:16:36 78.509814 2.5233 BFGS: 111 15:16:36 78.136928 2.5116 BFGS: 112 15:16:36 77.765848 2.5000 BFGS: 113 15:16:36 77.396565 2.4883 BFGS: 114 15:16:36 77.029069 2.4768 BFGS: 115 15:16:36 76.663348 2.4652 BFGS: 116 15:16:36 76.299393 2.4537 BFGS: 117 15:16:36 75.937195 2.4423 BFGS: 118 15:16:36 75.576744 2.4309 BFGS: 119 15:16:37 75.218031 2.4195 BFGS: 120 15:16:37 74.861045 2.4082 BFGS: 121 15:16:37 74.505779 2.3969 BFGS: 122 15:16:37 74.152223 2.3856 BFGS: 123 15:16:37 73.800369 2.3744 BFGS: 124 15:16:37 73.450207 2.3633 BFGS: 125 15:16:37 73.101730 2.3521 BFGS: 126 15:16:37 72.754928 2.3411 BFGS: 127 15:16:37 72.409795 2.3300 BFGS: 128 15:16:37 72.066320 2.3190 BFGS: 129 15:16:37 71.724497 2.3081 BFGS: 130 15:16:37 71.384318 2.2972 BFGS: 131 15:16:37 71.045774 2.2863 BFGS: 132 15:16:38 70.708858 2.2754 BFGS: 133 15:16:38 70.373563 2.2646 BFGS: 134 15:16:38 70.039881 2.2539 BFGS: 135 15:16:38 69.707804 2.2432 BFGS: 136 15:16:38 69.377326 2.2325 BFGS: 137 15:16:38 69.048439 2.2218 BFGS: 138 15:16:38 68.721136 2.2112 BFGS: 139 15:16:38 68.395410 2.2007 BFGS: 140 15:16:38 68.071254 2.1902 BFGS: 141 15:16:38 67.748662 2.1797 BFGS: 142 15:16:38 67.427626 2.1692 BFGS: 143 15:16:38 67.108140 2.1588 BFGS: 144 15:16:38 66.790187 2.1486 BFGS: 145 15:16:38 66.473760 2.1383 BFGS: 146 15:16:38 66.158851 2.1281 BFGS: 147 15:16:38 65.845454 2.1180 BFGS: 148 15:16:38 65.533564 2.1079 BFGS: 149 15:16:38 65.223174 2.0978 BFGS: 150 15:16:38 64.914277 2.0877 BFGS: 151 15:16:39 64.606868 2.0777 BFGS: 152 15:16:39 64.300941 2.0677 BFGS: 153 15:16:39 63.996490 2.0577 BFGS: 154 15:16:39 63.693510 2.0478 BFGS: 155 15:16:39 63.391993 2.0379 BFGS: 156 15:16:39 63.091935 2.0281 BFGS: 157 15:16:39 62.793331 2.0183 BFGS: 158 15:16:39 62.496174 2.0085 BFGS: 159 15:16:39 62.200459 1.9987 BFGS: 160 15:16:39 61.906180 1.9890 BFGS: 161 15:16:39 61.613333 1.9793 BFGS: 162 15:16:39 61.321912 1.9697 BFGS: 163 15:16:39 61.031911 1.9600 BFGS: 164 15:16:39 60.743326 1.9505 BFGS: 165 15:16:39 60.456150 1.9409 BFGS: 166 15:16:39 60.170380 1.9314 BFGS: 167 15:16:39 59.886010 1.9219 BFGS: 168 15:16:39 59.603035 1.9124 BFGS: 169 15:16:39 59.321450 1.9030 BFGS: 170 15:16:39 59.041250 1.8936 BFGS: 171 15:16:39 58.762431 1.8842 BFGS: 172 15:16:39 58.484986 1.8749 BFGS: 173 15:16:39 58.208912 1.8656 BFGS: 174 15:16:39 57.934203 1.8563 BFGS: 175 15:16:39 57.660856 1.8471 BFGS: 176 15:16:39 57.388864 1.8379 BFGS: 177 15:16:39 57.118224 1.8287 BFGS: 178 15:16:39 56.848931 1.8196 BFGS: 179 15:16:39 56.580981 1.8105 BFGS: 180 15:16:40 56.314368 1.8014 BFGS: 181 15:16:40 56.049088 1.7923 BFGS: 182 15:16:40 55.785136 1.7833 BFGS: 183 15:16:40 55.522509 1.7743 BFGS: 184 15:16:40 55.261202 1.7653 BFGS: 185 15:16:40 55.001210 1.7564 BFGS: 186 15:16:40 54.742528 1.7475 BFGS: 187 15:16:40 54.485154 1.7386 BFGS: 188 15:16:40 54.229081 1.7298 BFGS: 189 15:16:40 53.974306 1.7210 BFGS: 190 15:16:40 53.720825 1.7122 BFGS: 191 15:16:40 53.468633 1.7034 BFGS: 192 15:16:40 53.217727 1.6947 BFGS: 193 15:16:40 52.968101 1.6860 BFGS: 194 15:16:40 52.719752 1.6773 BFGS: 195 15:16:40 52.472676 1.6687 BFGS: 196 15:16:40 52.226868 1.6601 BFGS: 197 15:16:40 51.982324 1.6515 BFGS: 198 15:16:40 51.739040 1.6430 BFGS: 199 15:16:40 51.497013 1.6344 BFGS: 200 15:16:40 51.256238 1.6259 BFGS: 201 15:16:40 51.016711 1.6175 BFGS: 202 15:16:40 50.778428 1.6090 BFGS: 203 15:16:40 50.541385 1.6006 BFGS: 204 15:16:40 50.305578 1.5922 BFGS: 205 15:16:40 50.071003 1.5839 BFGS: 206 15:16:40 49.837657 1.5755 BFGS: 207 15:16:40 49.605535 1.5672 BFGS: 208 15:16:40 49.374634 1.5589 BFGS: 209 15:16:40 49.144949 1.5507 BFGS: 210 15:16:40 48.916477 1.5425 BFGS: 211 15:16:40 48.689214 1.5343 BFGS: 212 15:16:40 48.463135 1.5263 BFGS: 213 15:16:40 48.238207 1.5183 BFGS: 214 15:16:40 48.014425 1.5103 BFGS: 215 15:16:40 47.791786 1.5024 BFGS: 216 15:16:40 47.570286 1.4945 BFGS: 217 15:16:40 47.349912 1.4868 BFGS: 218 15:16:40 47.130641 1.4793 BFGS: 219 15:16:40 46.912472 1.4717 BFGS: 220 15:16:40 46.695400 1.4642 BFGS: 221 15:16:40 46.479421 1.4567 BFGS: 222 15:16:40 46.264531 1.4493 BFGS: 223 15:16:40 46.050727 1.4419 BFGS: 224 15:16:40 45.838005 1.4345 BFGS: 225 15:16:40 45.626361 1.4271 BFGS: 226 15:16:40 45.415792 1.4197 BFGS: 227 15:16:40 45.206295 1.4124 BFGS: 228 15:16:41 44.997864 1.4051 BFGS: 229 15:16:41 44.790499 1.3978 BFGS: 230 15:16:41 44.584193 1.3905 BFGS: 231 15:16:41 44.378945 1.3833 BFGS: 232 15:16:41 44.174750 1.3761 BFGS: 233 15:16:41 43.971601 1.3689 BFGS: 234 15:16:41 43.769485 1.3618 BFGS: 235 15:16:41 43.568396 1.3546 BFGS: 236 15:16:41 43.368333 1.3475 BFGS: 237 15:16:41 43.169291 1.3404 BFGS: 238 15:16:41 42.971268 1.3334 BFGS: 239 15:16:41 42.774260 1.3264 BFGS: 240 15:16:41 42.578265 1.3193 BFGS: 241 15:16:41 42.383279 1.3124 BFGS: 242 15:16:41 42.189298 1.3054 BFGS: 243 15:16:41 41.996313 1.2986 BFGS: 244 15:16:41 41.804319 1.2917 BFGS: 245 15:16:41 41.613314 1.2849 BFGS: 246 15:16:41 41.423295 1.2781 BFGS: 247 15:16:41 41.234257 1.2713 BFGS: 248 15:16:41 41.046199 1.2646 BFGS: 249 15:16:41 40.859118 1.2578 BFGS: 250 15:16:41 40.673010 1.2511 BFGS: 251 15:16:41 40.487872 1.2444 BFGS: 252 15:16:41 40.303701 1.2377 BFGS: 253 15:16:41 40.120496 1.2311 BFGS: 254 15:16:41 39.938251 1.2244 BFGS: 255 15:16:41 39.756966 1.2178 BFGS: 256 15:16:41 39.576636 1.2112 BFGS: 257 15:16:41 39.397260 1.2047 BFGS: 258 15:16:41 39.218833 1.1981 BFGS: 259 15:16:41 39.041354 1.1916 BFGS: 260 15:16:41 38.864820 1.1850 BFGS: 261 15:16:41 38.689227 1.1786 BFGS: 262 15:16:41 38.514573 1.1721 BFGS: 263 15:16:41 38.340855 1.1656 BFGS: 264 15:16:41 38.168070 1.1592 BFGS: 265 15:16:41 37.996216 1.1528 BFGS: 266 15:16:41 37.825289 1.1464 BFGS: 267 15:16:41 37.655288 1.1400 BFGS: 268 15:16:42 37.486209 1.1336 BFGS: 269 15:16:42 37.318050 1.1273 BFGS: 270 15:16:42 37.150808 1.1210 BFGS: 271 15:16:42 36.984480 1.1147 BFGS: 272 15:16:42 36.819064 1.1084 BFGS: 273 15:16:42 36.654553 1.1022 BFGS: 274 15:16:42 36.490924 1.0960 BFGS: 275 15:16:42 36.328173 1.0899 BFGS: 276 15:16:42 36.166293 1.0839 BFGS: 277 15:16:42 36.005273 1.0780 BFGS: 278 15:16:42 35.845112 1.0720 BFGS: 279 15:16:42 35.685800 1.0663 BFGS: 280 15:16:42 35.527324 1.0607 BFGS: 281 15:16:42 35.369682 1.0550 BFGS: 282 15:16:42 35.212870 1.0494 BFGS: 283 15:16:42 35.056884 1.0438 BFGS: 284 15:16:42 34.901720 1.0383 BFGS: 285 15:16:42 34.747375 1.0327 BFGS: 286 15:16:42 34.593845 1.0272 BFGS: 287 15:16:42 34.441125 1.0217 BFGS: 288 15:16:42 34.289212 1.0162 BFGS: 289 15:16:42 34.138102 1.0107 BFGS: 290 15:16:42 33.987792 1.0052 BFGS: 291 15:16:42 33.838278 0.9998 BFGS: 292 15:16:42 33.689551 0.9945 BFGS: 293 15:16:42 33.541592 0.9894 BFGS: 294 15:16:42 33.394397 0.9842 BFGS: 295 15:16:42 33.247962 0.9791 BFGS: 296 15:16:42 33.102282 0.9740 BFGS: 297 15:16:42 32.957355 0.9690 BFGS: 298 15:16:42 32.813176 0.9639 BFGS: 299 15:16:42 32.669742 0.9589 BFGS: 300 15:16:42 32.527049 0.9538 BFGS: 301 15:16:42 32.385092 0.9488 BFGS: 302 15:16:42 32.243869 0.9439 BFGS: 303 15:16:42 32.103376 0.9389 BFGS: 304 15:16:42 31.963609 0.9339 BFGS: 305 15:16:42 31.824564 0.9290 BFGS: 306 15:16:42 31.686237 0.9241 BFGS: 307 15:16:42 31.548627 0.9192 BFGS: 308 15:16:42 31.411727 0.9143 BFGS: 309 15:16:42 31.275536 0.9094 BFGS: 310 15:16:42 31.140050 0.9045 BFGS: 311 15:16:42 31.005265 0.8997 BFGS: 312 15:16:42 30.871177 0.8949 BFGS: 313 15:16:42 30.737781 0.8902 BFGS: 314 15:16:42 30.605047 0.8857 BFGS: 315 15:16:42 30.472966 0.8812 BFGS: 316 15:16:42 30.341535 0.8767 BFGS: 317 15:16:43 30.210751 0.8722 BFGS: 318 15:16:43 30.080609 0.8681 BFGS: 319 15:16:43 29.951107 0.8639 BFGS: 320 15:16:43 29.822241 0.8598 BFGS: 321 15:16:43 29.694007 0.8558 BFGS: 322 15:16:43 29.566402 0.8517 BFGS: 323 15:16:43 29.439422 0.8477 BFGS: 324 15:16:43 29.313066 0.8437 BFGS: 325 15:16:43 29.187328 0.8397 BFGS: 326 15:16:43 29.062206 0.8357 BFGS: 327 15:16:43 28.937698 0.8318 BFGS: 328 15:16:43 28.813799 0.8279 BFGS: 329 15:16:43 28.690507 0.8240 BFGS: 330 15:16:43 28.567810 0.8202 BFGS: 331 15:16:43 28.445665 0.8165 BFGS: 332 15:16:43 28.324064 0.8128 BFGS: 333 15:16:43 28.203001 0.8092 BFGS: 334 15:16:43 28.082475 0.8056 BFGS: 335 15:16:43 27.962479 0.8020 BFGS: 336 15:16:43 27.843012 0.7985 BFGS: 337 15:16:43 27.724068 0.7950 BFGS: 338 15:16:43 27.605646 0.7915 BFGS: 339 15:16:43 27.487740 0.7880 BFGS: 340 15:16:43 27.370348 0.7846 BFGS: 341 15:16:43 27.253467 0.7811 BFGS: 342 15:16:43 27.137093 0.7777 BFGS: 343 15:16:43 27.021223 0.7744 BFGS: 344 15:16:43 26.905855 0.7710 BFGS: 345 15:16:44 26.790984 0.7677 BFGS: 346 15:16:44 26.676609 0.7644 BFGS: 347 15:16:44 26.562726 0.7611 BFGS: 348 15:16:44 26.449333 0.7578 BFGS: 349 15:16:44 26.336427 0.7546 BFGS: 350 15:16:44 26.224004 0.7513 BFGS: 351 15:16:44 26.112063 0.7481 BFGS: 352 15:16:44 26.000601 0.7449 BFGS: 353 15:16:44 25.889615 0.7418 BFGS: 354 15:16:44 25.779103 0.7386 BFGS: 355 15:16:44 25.669062 0.7355 BFGS: 356 15:16:44 25.559489 0.7324 BFGS: 357 15:16:44 25.450383 0.7293 BFGS: 358 15:16:44 25.341718 0.7263 BFGS: 359 15:16:44 25.233477 0.7234 BFGS: 360 15:16:44 25.125657 0.7205 BFGS: 361 15:16:44 25.018257 0.7176 BFGS: 362 15:16:44 24.911275 0.7147 BFGS: 363 15:16:44 24.804707 0.7119 BFGS: 364 15:16:44 24.698553 0.7090 BFGS: 365 15:16:44 24.592809 0.7061 BFGS: 366 15:16:44 24.487474 0.7033 BFGS: 367 15:16:44 24.382545 0.7005 BFGS: 368 15:16:44 24.278013 0.6979 BFGS: 369 15:16:44 24.173851 0.6953 BFGS: 370 15:16:44 24.070058 0.6928 BFGS: 371 15:16:44 23.966631 0.6903 BFGS: 372 15:16:44 23.863570 0.6878 BFGS: 373 15:16:44 23.760871 0.6853 BFGS: 374 15:16:44 23.658533 0.6828 BFGS: 375 15:16:44 23.556554 0.6804 BFGS: 376 15:16:45 23.454934 0.6779 BFGS: 377 15:16:45 23.353669 0.6755 BFGS: 378 15:16:45 23.252758 0.6730 BFGS: 379 15:16:45 23.152199 0.6706 BFGS: 380 15:16:45 23.051992 0.6682 BFGS: 381 15:16:45 22.952133 0.6657 BFGS: 382 15:16:45 22.852622 0.6633 BFGS: 383 15:16:45 22.753456 0.6609 BFGS: 384 15:16:45 22.654634 0.6586 BFGS: 385 15:16:45 22.556155 0.6562 BFGS: 386 15:16:45 22.458017 0.6538 BFGS: 387 15:16:45 22.360218 0.6515 BFGS: 388 15:16:45 22.262748 0.6491 BFGS: 389 15:16:45 22.165608 0.6468 BFGS: 390 15:16:45 22.068795 0.6445 BFGS: 391 15:16:45 21.972308 0.6422 BFGS: 392 15:16:45 21.876146 0.6399 BFGS: 393 15:16:45 21.780307 0.6377 BFGS: 394 15:16:45 21.684791 0.6354 BFGS: 395 15:16:45 21.589596 0.6331 BFGS: 396 15:16:45 21.494720 0.6308 BFGS: 397 15:16:45 21.400163 0.6286 BFGS: 398 15:16:45 21.305923 0.6264 BFGS: 399 15:16:45 21.211994 0.6242 BFGS: 400 15:16:45 21.118376 0.6221 BFGS: 401 15:16:45 21.025066 0.6199 BFGS: 402 15:16:46 20.932064 0.6178 BFGS: 403 15:16:46 20.839369 0.6157 BFGS: 404 15:16:46 20.746980 0.6136 BFGS: 405 15:16:46 20.654896 0.6114 BFGS: 406 15:16:46 20.563111 0.6093 BFGS: 407 15:16:46 20.471622 0.6072 BFGS: 408 15:16:46 20.380426 0.6051 BFGS: 409 15:16:46 20.289523 0.6030 BFGS: 410 15:16:46 20.198912 0.6009 BFGS: 411 15:16:46 20.108592 0.5989 BFGS: 412 15:16:46 20.018561 0.5968 BFGS: 413 15:16:46 19.928818 0.5947 BFGS: 414 15:16:46 19.839364 0.5927 BFGS: 415 15:16:46 19.750195 0.5906 BFGS: 416 15:16:46 19.661313 0.5886 BFGS: 417 15:16:46 19.572715 0.5866 BFGS: 418 15:16:46 19.484400 0.5845 BFGS: 419 15:16:46 19.396369 0.5825 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1.656548 0.1140 BFGS: 816 15:16:53 1.642713 0.1134 BFGS: 817 15:16:53 1.628974 0.1129 BFGS: 818 15:16:53 1.615331 0.1123 BFGS: 819 15:16:53 1.601784 0.1118 BFGS: 820 15:16:53 1.588331 0.1112 BFGS: 821 15:16:53 1.574974 0.1107 BFGS: 822 15:16:53 1.561710 0.1101 BFGS: 823 15:16:53 1.548539 0.1096 BFGS: 824 15:16:53 1.535460 0.1090 BFGS: 825 15:16:53 1.522474 0.1085 BFGS: 826 15:16:53 1.509578 0.1079 BFGS: 827 15:16:53 1.496774 0.1074 BFGS: 828 15:16:53 1.484059 0.1068 BFGS: 829 15:16:53 1.471434 0.1063 BFGS: 830 15:16:53 1.458898 0.1058 BFGS: 831 15:16:53 1.446449 0.1052 BFGS: 832 15:16:53 1.434089 0.1047 BFGS: 833 15:16:53 1.421815 0.1041 BFGS: 834 15:16:53 1.409627 0.1036 BFGS: 835 15:16:53 1.397526 0.1030 BFGS: 836 15:16:53 1.385509 0.1025 BFGS: 837 15:16:53 1.373576 0.1019 BFGS: 838 15:16:53 1.361728 0.1014 BFGS: 839 15:16:53 1.349963 0.1008 BFGS: 840 15:16:53 1.338280 0.1003 BFGS: 841 15:16:53 1.326679 0.0998 BFGS: 842 15:16:53 1.315159 0.0992 BFGS: 843 15:16:53 1.303721 0.0987 BFGS: 844 15:16:53 1.292362 0.0981 BFGS: 845 15:16:53 1.281083 0.0976 BFGS: 846 15:16:53 1.269883 0.0970 BFGS: 847 15:16:53 1.258761 0.0965 BFGS: 848 15:16:53 1.247716 0.0960 BFGS: 849 15:16:53 1.236749 0.0954 BFGS: 850 15:16:53 1.225858 0.0949 BFGS: 851 15:16:53 1.215044 0.0943 BFGS: 852 15:16:53 1.204304 0.0938 BFGS: 853 15:16:53 1.193639 0.0932 BFGS: 854 15:16:53 1.183049 0.0927 BFGS: 855 15:16:54 1.172531 0.0922 BFGS: 856 15:16:54 1.162079 0.0916 BFGS: 857 15:16:54 1.151685 0.0911 BFGS: 858 15:16:54 1.141350 0.0906 BFGS: 859 15:16:54 1.131075 0.0901 BFGS: 860 15:16:54 1.120859 0.0895 BFGS: 861 15:16:54 1.110701 0.0890 BFGS: 862 15:16:54 1.100601 0.0885 BFGS: 863 15:16:54 1.090560 0.0880 BFGS: 864 15:16:54 1.080575 0.0875 BFGS: 865 15:16:54 1.070648 0.0869 BFGS: 866 15:16:54 1.060777 0.0864 BFGS: 867 15:16:54 1.050964 0.0859 BFGS: 868 15:16:54 1.041206 0.0854 BFGS: 869 15:16:54 1.031504 0.0849 BFGS: 870 15:16:54 1.021858 0.0844 BFGS: 871 15:16:54 1.012267 0.0839 BFGS: 872 15:16:54 1.002730 0.0833 BFGS: 873 15:16:54 0.993249 0.0828 BFGS: 874 15:16:54 0.983822 0.0823 BFGS: 875 15:16:54 0.974449 0.0818 BFGS: 876 15:16:54 0.965130 0.0813 BFGS: 877 15:16:54 0.955864 0.0808 BFGS: 878 15:16:54 0.946652 0.0803 BFGS: 879 15:16:54 0.937493 0.0798 BFGS: 880 15:16:54 0.928387 0.0793 BFGS: 881 15:16:54 0.919333 0.0788 BFGS: 882 15:16:54 0.910331 0.0783 BFGS: 883 15:16:54 0.901381 0.0778 BFGS: 884 15:16:54 0.892483 0.0773 BFGS: 885 15:16:54 0.883637 0.0768 BFGS: 886 15:16:54 0.874842 0.0763 BFGS: 887 15:16:54 0.866098 0.0758 BFGS: 888 15:16:54 0.857405 0.0753 BFGS: 889 15:16:54 0.848763 0.0748 BFGS: 890 15:16:54 0.840171 0.0744 BFGS: 891 15:16:54 0.831629 0.0739 BFGS: 892 15:16:54 0.823137 0.0734 BFGS: 893 15:16:54 0.814695 0.0729 BFGS: 894 15:16:54 0.806303 0.0727 BFGS: 895 15:16:54 0.797960 0.0727 BFGS: 896 15:16:54 0.789666 0.0727 BFGS: 897 15:16:54 0.781421 0.0726 BFGS: 898 15:16:54 0.773225 0.0726 BFGS: 899 15:16:54 0.765078 0.0726 BFGS: 900 15:16:54 0.756979 0.0726 BFGS: 901 15:16:54 0.748928 0.0725 BFGS: 902 15:16:54 0.740926 0.0725 BFGS: 903 15:16:54 0.732971 0.0725 BFGS: 904 15:16:54 0.725064 0.0724 BFGS: 905 15:16:54 0.717205 0.0724 BFGS: 906 15:16:54 0.709393 0.0724 BFGS: 907 15:16:54 0.701628 0.0723 BFGS: 908 15:16:54 0.693911 0.0723 BFGS: 909 15:16:54 0.686240 0.0723 BFGS: 910 15:16:54 0.678617 0.0722 BFGS: 911 15:16:54 0.671040 0.0722 BFGS: 912 15:16:54 0.663509 0.0721 BFGS: 913 15:16:54 0.656025 0.0721 BFGS: 914 15:16:54 0.648587 0.0720 BFGS: 915 15:16:54 0.641196 0.0720 BFGS: 916 15:16:54 0.633850 0.0719 BFGS: 917 15:16:54 0.626550 0.0719 BFGS: 918 15:16:54 0.619296 0.0718 BFGS: 919 15:16:54 0.612087 0.0717 BFGS: 920 15:16:54 0.604924 0.0717 BFGS: 921 15:16:54 0.597807 0.0716 BFGS: 922 15:16:54 0.590734 0.0715 BFGS: 923 15:16:54 0.583707 0.0715 BFGS: 924 15:16:54 0.576725 0.0714 BFGS: 925 15:16:54 0.569787 0.0713 BFGS: 926 15:16:54 0.562895 0.0712 BFGS: 927 15:16:54 0.556047 0.0712 BFGS: 928 15:16:54 0.549244 0.0711 BFGS: 929 15:16:54 0.542485 0.0710 BFGS: 930 15:16:54 0.535771 0.0709 BFGS: 931 15:16:54 0.529101 0.0708 BFGS: 932 15:16:54 0.522475 0.0707 BFGS: 933 15:16:54 0.515893 0.0706 BFGS: 934 15:16:54 0.509355 0.0705 BFGS: 935 15:16:54 0.502862 0.0704 BFGS: 936 15:16:55 0.496412 0.0703 BFGS: 937 15:16:55 0.490006 0.0702 BFGS: 938 15:16:55 0.483643 0.0701 BFGS: 939 15:16:55 0.477325 0.0700 BFGS: 940 15:16:55 0.471050 0.0699 BFGS: 941 15:16:55 0.464818 0.0697 BFGS: 942 15:16:55 0.458630 0.0696 BFGS: 943 15:16:55 0.452485 0.0695 BFGS: 944 15:16:55 0.446383 0.0694 BFGS: 945 15:16:55 0.440325 0.0692 BFGS: 946 15:16:55 0.434309 0.0691 BFGS: 947 15:16:55 0.428337 0.0689 BFGS: 948 15:16:55 0.422408 0.0688 BFGS: 949 15:16:55 0.416522 0.0687 BFGS: 950 15:16:55 0.410678 0.0685 BFGS: 951 15:16:55 0.404878 0.0683 BFGS: 952 15:16:55 0.399120 0.0682 BFGS: 953 15:16:55 0.393405 0.0680 BFGS: 954 15:16:55 0.387733 0.0679 BFGS: 955 15:16:55 0.382103 0.0677 BFGS: 956 15:16:55 0.376516 0.0675 BFGS: 957 15:16:55 0.370972 0.0674 BFGS: 958 15:16:55 0.365470 0.0672 BFGS: 959 15:16:55 0.360010 0.0670 BFGS: 960 15:16:55 0.354593 0.0668 BFGS: 961 15:16:55 0.349218 0.0666 BFGS: 962 15:16:55 0.343886 0.0664 BFGS: 963 15:16:55 0.338596 0.0662 BFGS: 964 15:16:55 0.333348 0.0661 BFGS: 965 15:16:55 0.328143 0.0659 BFGS: 966 15:16:55 0.322979 0.0656 BFGS: 967 15:16:55 0.317858 0.0654 BFGS: 968 15:16:55 0.312779 0.0652 BFGS: 969 15:16:55 0.307743 0.0650 BFGS: 970 15:16:55 0.302748 0.0648 BFGS: 971 15:16:55 0.297795 0.0646 BFGS: 972 15:16:55 0.292885 0.0644 BFGS: 973 15:16:55 0.288016 0.0641 BFGS: 974 15:16:55 0.283189 0.0639 BFGS: 975 15:16:55 0.278405 0.0637 BFGS: 976 15:16:55 0.273662 0.0634 BFGS: 977 15:16:55 0.268962 0.0632 BFGS: 978 15:16:55 0.264303 0.0629 BFGS: 979 15:16:55 0.259686 0.0627 BFGS: 980 15:16:55 0.255111 0.0624 BFGS: 981 15:16:55 0.250578 0.0622 BFGS: 982 15:16:55 0.246087 0.0619 BFGS: 983 15:16:55 0.241638 0.0616 BFGS: 984 15:16:55 0.237231 0.0614 BFGS: 985 15:16:55 0.232865 0.0611 BFGS: 986 15:16:55 0.228542 0.0608 BFGS: 987 15:16:55 0.224260 0.0606 BFGS: 988 15:16:55 0.220019 0.0601 BFGS: 989 15:16:55 0.215821 0.0596 BFGS: 990 15:16:55 0.211666 0.0591 BFGS: 991 15:16:55 0.207554 0.0586 BFGS: 992 15:16:55 0.203485 0.0581 BFGS: 993 15:16:55 0.199458 0.0576 BFGS: 994 15:16:55 0.195475 0.0571 BFGS: 995 15:16:55 0.191534 0.0566 BFGS: 996 15:16:55 0.187636 0.0561 BFGS: 997 15:16:55 0.183781 0.0556 BFGS: 998 15:16:55 0.179968 0.0551 BFGS: 999 15:16:55 0.176197 0.0546 BFGS: 1000 15:16:55 0.172468 0.0540 BFGS: 1001 15:16:55 0.168782 0.0535 BFGS: 1002 15:16:55 0.165138 0.0530 BFGS: 1003 15:16:55 0.161535 0.0525 BFGS: 1004 15:16:55 0.157975 0.0520 BFGS: 1005 15:16:55 0.154456 0.0515 BFGS: 1006 15:16:55 0.150979 0.0510 BFGS: 1007 15:16:55 0.147544 0.0505 BFGS: 1008 15:16:55 0.144150 0.0499 BFGS: 1009 15:16:55 0.140797 0.0494 BFGS: 1010 15:16:55 0.137487 0.0489 BFGS: 1011 15:16:55 0.134217 0.0484 BFGS: 1012 15:16:55 0.130989 0.0479 BFGS: 1013 15:16:55 0.127802 0.0474 BFGS: 1014 15:16:55 0.124656 0.0468 BFGS: 1015 15:16:55 0.121551 0.0463 BFGS: 1016 15:16:55 0.118487 0.0458 BFGS: 1017 15:16:55 0.115465 0.0453 BFGS: 1018 15:16:55 0.112483 0.0448 BFGS: 1019 15:16:55 0.109542 0.0442 BFGS: 1020 15:16:55 0.106642 0.0437 BFGS: 1021 15:16:56 0.103782 0.0432 BFGS: 1022 15:16:56 0.100963 0.0427 BFGS: 1023 15:16:56 0.098185 0.0421 BFGS: 1024 15:16:56 0.095447 0.0416 BFGS: 1025 15:16:56 0.092750 0.0411 BFGS: 1026 15:16:56 0.090093 0.0405 BFGS: 1027 15:16:56 0.087477 0.0400 BFGS: 1028 15:16:56 0.084901 0.0395 BFGS: 1029 15:16:56 0.082365 0.0389 BFGS: 1030 15:16:56 0.079870 0.0384 BFGS: 1031 15:16:56 0.077415 0.0379 BFGS: 1032 15:16:56 0.075000 0.0373 BFGS: 1033 15:16:56 0.072625 0.0368 BFGS: 1034 15:16:56 0.070290 0.0363 BFGS: 1035 15:16:56 0.067995 0.0357 BFGS: 1036 15:16:56 0.065740 0.0352 BFGS: 1037 15:16:56 0.063525 0.0347 BFGS: 1038 15:16:56 0.061350 0.0341 BFGS: 1039 15:16:56 0.059214 0.0336 BFGS: 1040 15:16:56 0.057119 0.0330 BFGS: 1041 15:16:56 0.055063 0.0325 BFGS: 1042 15:16:56 0.053047 0.0319 BFGS: 1043 15:16:56 0.051071 0.0314 BFGS: 1044 15:16:56 0.049134 0.0309 BFGS: 1045 15:16:56 0.047237 0.0303 BFGS: 1046 15:16:56 0.045379 0.0298 BFGS: 1047 15:16:56 0.043561 0.0292 BFGS: 1048 15:16:56 0.041782 0.0287 BFGS: 1049 15:16:56 0.040042 0.0281 BFGS: 1050 15:16:56 0.038342 0.0276 BFGS: 1051 15:16:56 0.036682 0.0270 BFGS: 1052 15:16:56 0.035060 0.0264 BFGS: 1053 15:16:56 0.033478 0.0259 BFGS: 1054 15:16:56 0.031935 0.0253 BFGS: 1055 15:16:56 0.030431 0.0248 BFGS: 1056 15:16:56 0.028967 0.0242 BFGS: 1057 15:16:56 0.027540 0.0239 BFGS: 1058 15:16:56 0.026150 0.0237 BFGS: 1059 15:16:56 0.024797 0.0236 BFGS: 1060 15:16:56 0.023482 0.0234 BFGS: 1061 15:16:56 0.022203 0.0232 BFGS: 1062 15:16:56 0.020962 0.0230 BFGS: 1063 15:16:56 0.019758 0.0228 BFGS: 1064 15:16:56 0.018590 0.0226 BFGS: 1065 15:16:56 0.017460 0.0223 BFGS: 1066 15:16:56 0.016366 0.0221 BFGS: 1067 15:16:56 0.015309 0.0219 BFGS: 1068 15:16:56 0.014288 0.0216 BFGS: 1069 15:16:56 0.013304 0.0213 BFGS: 1070 15:16:56 0.012357 0.0211 BFGS: 1071 15:16:56 0.011446 0.0208 BFGS: 1072 15:16:56 0.010571 0.0205 BFGS: 1073 15:16:56 0.009733 0.0202 BFGS: 1074 15:16:56 0.008931 0.0198 BFGS: 1075 15:16:56 0.008165 0.0195 BFGS: 1076 15:16:56 0.007436 0.0192 BFGS: 1077 15:16:56 0.006742 0.0188 BFGS: 1078 15:16:56 0.006084 0.0185 BFGS: 1079 15:16:56 0.005463 0.0181 BFGS: 1080 15:16:56 0.004877 0.0177 BFGS: 1081 15:16:56 0.004326 0.0173 BFGS: 1082 15:16:56 0.003812 0.0169 BFGS: 1083 15:16:56 0.003333 0.0164 BFGS: 1084 15:16:56 0.002889 0.0160 BFGS: 1085 15:16:56 0.002481 0.0155 BFGS: 1086 15:16:56 0.002108 0.0150 BFGS: 1087 15:16:56 0.001770 0.0145 BFGS: 1088 15:16:56 0.001467 0.0136 BFGS: 1089 15:16:56 0.001192 0.0123 BFGS: 1090 15:16:56 0.000946 0.0109 BFGS: 1091 15:16:56 0.000729 0.0096 BFGS: 1092 15:16:56 0.000540 0.0082 BFGS: 1093 15:16:56 0.000379 0.0068 BFGS: 1094 15:16:56 0.000247 0.0055 BFGS: 1095 15:16:56 0.000143 0.0041 BFGS: 1096 15:16:56 0.000068 0.0028 BFGS: 1097 15:16:56 0.000020 0.0015 BFGS: 1098 15:16:56 0.000001 0.0003 BFGS: 1099 15:16:56 0.000000 0.0002 BFGS: 1100 15:16:56 0.000000 0.0001 BFGS: 1101 15:16:56 0.000000 0.0000 BFGS: 1102 15:16:56 0.000000 0.0000 Minimization converged after 1102 steps. Maximum force component: 1.154006183544331e-12 eV/Angstrom Maximum stress component: 3.075897176457973e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.79051169e-01] [6.66666663e-01 3.33333337e-01 6.79051169e-01] [6.66666663e-01 3.33333337e-01 3.20948831e-01] [3.33333330e-01 6.66666670e-01 3.20948831e-01] [7.73018600e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.73018607e-01 1.12545112e-37] [2.26981393e-01 2.26981400e-01 5.29366570e-37] [2.26981393e-01 3.33333361e-09 1.88992190e-37] [9.99999997e-01 2.26981400e-01 5.73734628e-37] [7.73018600e-01 7.73018607e-01 0.00000000e+00] [8.00031503e-01 6.00063017e-01 5.00000000e-01] [3.99936983e-01 1.99968497e-01 5.00000000e-01] [8.00031503e-01 1.99968497e-01 5.00000000e-01] [1.99968490e-01 3.99936990e-01 5.00000000e-01] [6.00063010e-01 8.00031510e-01 5.00000000e-01] [1.99968490e-01 8.00031510e-01 5.00000000e-01] [3.83896241e-01 3.33333361e-09 8.35029266e-01] [9.99999997e-01 3.83896248e-01 8.35029266e-01] [6.16103752e-01 6.16103759e-01 8.35029266e-01] [6.16103752e-01 3.33333361e-09 8.35029266e-01] [9.99999997e-01 6.16103759e-01 8.35029266e-01] [3.83896241e-01 3.83896248e-01 8.35029266e-01] [9.99999997e-01 3.83896248e-01 1.64970734e-01] [3.83896241e-01 3.33333361e-09 1.64970734e-01] [6.16103752e-01 6.16103759e-01 1.64970734e-01] [9.99999997e-01 6.16103759e-01 1.64970734e-01] [6.16103752e-01 3.33333361e-09 1.64970734e-01] [3.83896241e-01 3.83896248e-01 1.64970734e-01] [8.69003654e-01 7.38007317e-01 7.52511003e-01] [2.61992683e-01 1.30996346e-01 7.52511003e-01] [8.69003654e-01 1.30996346e-01 7.52511003e-01] [1.30996340e-01 2.61992689e-01 7.52511003e-01] [7.38007311e-01 8.69003660e-01 7.52511003e-01] [1.30996340e-01 8.69003660e-01 7.52511003e-01] [7.38007311e-01 8.69003660e-01 2.47488997e-01] [1.30996340e-01 2.61992689e-01 2.47488997e-01] [1.30996340e-01 8.69003660e-01 2.47488997e-01] [2.61992683e-01 1.30996346e-01 2.47488997e-01] [8.69003654e-01 7.38007317e-01 2.47488997e-01] [8.69003654e-01 1.30996346e-01 2.47488997e-01]] cellpar = Cell([[24.240573494563474, 7.522731408535262e-17, 9.317662253352696e-37], [-12.120286747281737, 20.992952448595698, 4.051533401374016e-37], [5.034391479325139e-37, 3.83938400616574e-36, 24.32953548700557]]) 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] [ 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] [ 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] [ 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] [-1.21036733e-28 -1.15400618e-12 -4.78818525e-50] [ 9.99398671e-13 5.77003092e-13 6.23561035e-50] [-9.99398671e-13 5.77003092e-13 -1.44742510e-50] [ 1.21036733e-28 1.15400618e-12 4.78818525e-50] [-9.99398671e-13 -5.77003092e-13 -6.23561035e-50] [ 9.99398671e-13 -5.77003092e-13 1.44742510e-50] [-9.99398671e-13 -5.77003092e-13 -6.23561035e-50] [ 1.21036733e-28 1.15400618e-12 4.78818525e-50] [ 9.99398671e-13 -5.77003092e-13 1.44742510e-50] [ 9.99398671e-13 5.77003092e-13 6.23561035e-50] [-1.21036733e-28 -1.15400618e-12 -4.78818525e-50] [-9.99398671e-13 5.77003092e-13 -1.44742510e-50]] stress = [-3.07589718e-15 -3.07589718e-15 -1.55919540e-88 4.85399749e-52 6.36480320e-53 -8.02887611e-31] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0