element(s): ['Si'] AFLOW prototype label: A_cI12_229_d Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7307'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.25 0. 0.5 ]] spacegroup = 229 cell = [[6.7307, 0, 0], [0, 6.7307, 0], [0, 0, 6.7307]] ========================================= Step Time Energy fmax BFGS: 0 17:33:57 190.146759 20.0356 BFGS: 1 17:33:57 187.169701 19.6593 BFGS: 2 17:33:57 184.248711 19.2880 BFGS: 3 17:33:57 181.383058 18.9215 BFGS: 4 17:33:57 178.572024 18.5597 BFGS: 5 17:33:57 175.814901 18.2027 BFGS: 6 17:33:57 173.110994 17.8502 BFGS: 7 17:33:57 170.459621 17.5022 BFGS: 8 17:33:57 167.860107 17.1587 BFGS: 9 17:33:57 165.307046 16.8874 BFGS: 10 17:33:57 162.793685 16.6246 BFGS: 11 17:33:57 160.319499 16.3651 BFGS: 12 17:33:57 157.884000 16.1088 BFGS: 13 17:33:57 155.486707 15.8557 BFGS: 14 17:33:57 153.127148 15.6057 BFGS: 15 17:33:57 150.804856 15.3587 BFGS: 16 17:33:57 148.519374 15.1149 BFGS: 17 17:33:57 146.270251 14.8740 BFGS: 18 17:33:57 144.057042 14.6360 BFGS: 19 17:33:57 141.879310 14.4009 BFGS: 20 17:33:57 139.736626 14.1687 BFGS: 21 17:33:57 137.628566 13.9392 BFGS: 22 17:33:57 135.554713 13.7126 BFGS: 23 17:33:57 133.514657 13.4886 BFGS: 24 17:33:57 131.507992 13.2673 BFGS: 25 17:33:57 129.534322 13.0487 BFGS: 26 17:33:57 127.593253 12.8326 BFGS: 27 17:33:57 125.684401 12.6191 BFGS: 28 17:33:57 123.807385 12.4082 BFGS: 29 17:33:57 121.961830 12.1997 BFGS: 30 17:33:57 120.147367 11.9936 BFGS: 31 17:33:57 118.363634 11.7899 BFGS: 32 17:33:57 116.610272 11.5886 BFGS: 33 17:33:57 114.886928 11.3897 BFGS: 34 17:33:57 113.193256 11.1930 BFGS: 35 17:33:57 111.528912 10.9986 BFGS: 36 17:33:57 109.893561 10.8064 BFGS: 37 17:33:58 108.286868 10.6165 BFGS: 38 17:33:58 106.707581 10.4477 BFGS: 39 17:33:58 105.152203 10.2910 BFGS: 40 17:33:58 103.620197 10.1360 BFGS: 41 17:33:58 102.111302 9.9828 BFGS: 42 17:33:58 100.625258 9.8314 BFGS: 43 17:33:58 99.161811 9.6816 BFGS: 44 17:33:58 97.720709 9.5334 BFGS: 45 17:33:58 96.301705 9.3869 BFGS: 46 17:33:58 94.904554 9.2420 BFGS: 47 17:33:58 93.529017 9.0987 BFGS: 48 17:33:58 92.174854 8.9570 BFGS: 49 17:33:58 90.841833 8.8169 BFGS: 50 17:33:58 89.529723 8.6782 BFGS: 51 17:33:58 88.238295 8.5411 BFGS: 52 17:33:58 86.967326 8.4054 BFGS: 53 17:33:58 85.716595 8.2712 BFGS: 54 17:33:58 84.485883 8.1385 BFGS: 55 17:33:58 83.274974 8.0072 BFGS: 56 17:33:58 82.083657 7.8773 BFGS: 57 17:33:58 80.911723 7.7487 BFGS: 58 17:33:58 79.758964 7.6216 BFGS: 59 17:33:58 78.625177 7.4958 BFGS: 60 17:33:58 77.510161 7.3713 BFGS: 61 17:33:58 76.413718 7.2481 BFGS: 62 17:33:58 75.335652 7.1263 BFGS: 63 17:33:58 74.275770 7.0057 BFGS: 64 17:33:58 73.233882 6.8864 BFGS: 65 17:33:58 72.209800 6.7683 BFGS: 66 17:33:58 71.203338 6.6514 BFGS: 67 17:33:58 70.214314 6.5358 BFGS: 68 17:33:58 69.242547 6.4213 BFGS: 69 17:33:58 68.287859 6.3080 BFGS: 70 17:33:58 67.350074 6.1959 BFGS: 71 17:33:58 66.429018 6.0850 BFGS: 72 17:33:58 65.524521 5.9752 BFGS: 73 17:33:58 64.636414 5.8665 BFGS: 74 17:33:58 63.764529 5.7589 BFGS: 75 17:33:58 62.908702 5.6523 BFGS: 76 17:33:58 62.068770 5.5469 BFGS: 77 17:33:58 61.244573 5.4425 BFGS: 78 17:33:58 60.435953 5.3392 BFGS: 79 17:33:58 59.642753 5.2369 BFGS: 80 17:33:58 58.864818 5.1357 BFGS: 81 17:33:58 58.100176 5.0681 BFGS: 82 17:33:58 57.344157 5.0123 BFGS: 83 17:33:58 56.596464 4.9570 BFGS: 84 17:33:58 55.857016 4.9023 BFGS: 85 17:33:58 55.125734 4.8482 BFGS: 86 17:33:58 54.402539 4.7945 BFGS: 87 17:33:58 53.687355 4.7414 BFGS: 88 17:33:58 52.980104 4.6887 BFGS: 89 17:33:58 52.280712 4.6366 BFGS: 90 17:33:58 51.589104 4.5849 BFGS: 91 17:33:58 50.905206 4.5338 BFGS: 92 17:33:58 50.228945 4.4831 BFGS: 93 17:33:58 49.560250 4.4329 BFGS: 94 17:33:58 48.899051 4.3832 BFGS: 95 17:33:58 48.245276 4.3339 BFGS: 96 17:33:58 47.598856 4.2851 BFGS: 97 17:33:58 46.959724 4.2367 BFGS: 98 17:33:58 46.327811 4.1888 BFGS: 99 17:33:58 45.703051 4.1414 BFGS: 100 17:33:58 45.085378 4.0943 BFGS: 101 17:33:58 44.474726 4.0478 BFGS: 102 17:33:58 43.871031 4.0016 BFGS: 103 17:33:58 43.274229 3.9558 BFGS: 104 17:33:58 42.684258 3.9105 BFGS: 105 17:33:58 42.101055 3.8656 BFGS: 106 17:33:58 41.524559 3.8211 BFGS: 107 17:33:58 40.954709 3.7770 BFGS: 108 17:33:58 40.391445 3.7333 BFGS: 109 17:33:58 39.834707 3.6900 BFGS: 110 17:33:58 39.284437 3.6470 BFGS: 111 17:33:58 38.740577 3.6045 BFGS: 112 17:33:58 38.203070 3.5623 BFGS: 113 17:33:58 37.671858 3.5205 BFGS: 114 17:33:58 37.146887 3.4791 BFGS: 115 17:33:58 36.628099 3.4381 BFGS: 116 17:33:58 36.115442 3.3974 BFGS: 117 17:33:58 35.608859 3.3571 BFGS: 118 17:33:58 35.108299 3.3171 BFGS: 119 17:33:58 34.613708 3.2775 BFGS: 120 17:33:58 34.125034 3.2382 BFGS: 121 17:33:58 33.642225 3.1993 BFGS: 122 17:33:58 33.165229 3.1607 BFGS: 123 17:33:58 32.693997 3.1224 BFGS: 124 17:33:59 32.228478 3.0845 BFGS: 125 17:33:59 31.768623 3.0469 BFGS: 126 17:33:59 31.314383 3.0097 BFGS: 127 17:33:59 30.865709 2.9727 BFGS: 128 17:33:59 30.422553 2.9361 BFGS: 129 17:33:59 29.984869 2.8998 BFGS: 130 17:33:59 29.552609 2.8638 BFGS: 131 17:33:59 29.125727 2.8281 BFGS: 132 17:33:59 28.704178 2.7927 BFGS: 133 17:33:59 28.287915 2.7576 BFGS: 134 17:33:59 27.876895 2.7228 BFGS: 135 17:33:59 27.471073 2.6883 BFGS: 136 17:33:59 27.070404 2.6540 BFGS: 137 17:33:59 26.674847 2.6201 BFGS: 138 17:33:59 26.284357 2.5865 BFGS: 139 17:33:59 25.898892 2.5531 BFGS: 140 17:33:59 25.518410 2.5200 BFGS: 141 17:33:59 25.142871 2.4872 BFGS: 142 17:33:59 24.772232 2.4547 BFGS: 143 17:33:59 24.406452 2.4224 BFGS: 144 17:33:59 24.045493 2.3904 BFGS: 145 17:33:59 23.689313 2.3587 BFGS: 146 17:33:59 23.337874 2.3272 BFGS: 147 17:33:59 22.991136 2.2960 BFGS: 148 17:33:59 22.649061 2.2650 BFGS: 149 17:33:59 22.311611 2.2343 BFGS: 150 17:33:59 21.978748 2.2039 BFGS: 151 17:33:59 21.650434 2.1737 BFGS: 152 17:33:59 21.326633 2.1437 BFGS: 153 17:33:59 21.006984 2.1196 BFGS: 154 17:33:59 20.690711 2.0974 BFGS: 155 17:33:59 20.377756 2.0754 BFGS: 156 17:33:59 20.068094 2.0535 BFGS: 157 17:33:59 19.761699 2.0318 BFGS: 158 17:33:59 19.458544 2.0103 BFGS: 159 17:33:59 19.158604 1.9889 BFGS: 160 17:33:59 18.861854 1.9678 BFGS: 161 17:33:59 18.568268 1.9467 BFGS: 162 17:33:59 18.277821 1.9259 BFGS: 163 17:33:59 17.990490 1.9052 BFGS: 164 17:33:59 17.706250 1.8847 BFGS: 165 17:33:59 17.425076 1.8643 BFGS: 166 17:33:59 17.146944 1.8441 BFGS: 167 17:33:59 16.871832 1.8241 BFGS: 168 17:33:59 16.599716 1.8042 BFGS: 169 17:33:59 16.330572 1.7844 BFGS: 170 17:33:59 16.064378 1.7648 BFGS: 171 17:33:59 15.801110 1.7454 BFGS: 172 17:33:59 15.540747 1.7261 BFGS: 173 17:33:59 15.283266 1.7070 BFGS: 174 17:33:59 15.028645 1.6880 BFGS: 175 17:33:59 14.776863 1.6691 BFGS: 176 17:33:59 14.527897 1.6504 BFGS: 177 17:33:59 14.281727 1.6319 BFGS: 178 17:33:59 14.038330 1.6134 BFGS: 179 17:33:59 13.797686 1.5952 BFGS: 180 17:33:59 13.559775 1.5770 BFGS: 181 17:33:59 13.324576 1.5590 BFGS: 182 17:33:59 13.092067 1.5411 BFGS: 183 17:33:59 12.862230 1.5234 BFGS: 184 17:33:59 12.635044 1.5058 BFGS: 185 17:33:59 12.410489 1.4883 BFGS: 186 17:33:59 12.188545 1.4710 BFGS: 187 17:33:59 11.969194 1.4537 BFGS: 188 17:33:59 11.752416 1.4367 BFGS: 189 17:33:59 11.538191 1.4197 BFGS: 190 17:33:59 11.326501 1.4029 BFGS: 191 17:33:59 11.117328 1.3861 BFGS: 192 17:33:59 10.910652 1.3696 BFGS: 193 17:33:59 10.706456 1.3531 BFGS: 194 17:33:59 10.504721 1.3367 BFGS: 195 17:33:59 10.305428 1.3205 BFGS: 196 17:33:59 10.108561 1.3044 BFGS: 197 17:33:59 9.914102 1.2884 BFGS: 198 17:33:59 9.722032 1.2725 BFGS: 199 17:33:59 9.532335 1.2568 BFGS: 200 17:33:59 9.344994 1.2411 BFGS: 201 17:33:59 9.159991 1.2256 BFGS: 202 17:33:59 8.977309 1.2102 BFGS: 203 17:33:59 8.796932 1.1949 BFGS: 204 17:33:59 8.618843 1.1797 BFGS: 205 17:33:59 8.443026 1.1646 BFGS: 206 17:33:59 8.269464 1.1496 BFGS: 207 17:33:59 8.098142 1.1347 BFGS: 208 17:33:59 7.929043 1.1200 BFGS: 209 17:33:59 7.762151 1.1053 BFGS: 210 17:33:59 7.597452 1.0907 BFGS: 211 17:33:59 7.434928 1.0763 BFGS: 212 17:34:00 7.274565 1.0619 BFGS: 213 17:34:00 7.116348 1.0477 BFGS: 214 17:34:00 6.960260 1.0335 BFGS: 215 17:34:00 6.806289 1.0195 BFGS: 216 17:34:00 6.654417 1.0055 BFGS: 217 17:34:00 6.504632 0.9917 BFGS: 218 17:34:00 6.356917 0.9779 BFGS: 219 17:34:00 6.211260 0.9642 BFGS: 220 17:34:00 6.067644 0.9507 BFGS: 221 17:34:00 5.926056 0.9372 BFGS: 222 17:34:00 5.786483 0.9238 BFGS: 223 17:34:00 5.648909 0.9105 BFGS: 224 17:34:00 5.513322 0.8973 BFGS: 225 17:34:00 5.379706 0.8842 BFGS: 226 17:34:00 5.248050 0.8712 BFGS: 227 17:34:00 5.118339 0.8583 BFGS: 228 17:34:00 4.990559 0.8455 BFGS: 229 17:34:00 4.864698 0.8327 BFGS: 230 17:34:00 4.740743 0.8200 BFGS: 231 17:34:00 4.618680 0.8075 BFGS: 232 17:34:00 4.498497 0.7950 BFGS: 233 17:34:00 4.380180 0.7826 BFGS: 234 17:34:00 4.263717 0.7703 BFGS: 235 17:34:00 4.149096 0.7580 BFGS: 236 17:34:00 4.036303 0.7459 BFGS: 237 17:34:00 3.925327 0.7338 BFGS: 238 17:34:00 3.816155 0.7218 BFGS: 239 17:34:00 3.708776 0.7099 BFGS: 240 17:34:00 3.603176 0.6981 BFGS: 241 17:34:00 3.499344 0.6863 BFGS: 242 17:34:00 3.397269 0.6747 BFGS: 243 17:34:00 3.296938 0.6631 BFGS: 244 17:34:00 3.198340 0.6516 BFGS: 245 17:34:00 3.101463 0.6401 BFGS: 246 17:34:00 3.006295 0.6288 BFGS: 247 17:34:00 2.912826 0.6175 BFGS: 248 17:34:00 2.821045 0.6063 BFGS: 249 17:34:00 2.730939 0.5951 BFGS: 250 17:34:00 2.642498 0.5841 BFGS: 251 17:34:00 2.555710 0.5731 BFGS: 252 17:34:00 2.470566 0.5622 BFGS: 253 17:34:00 2.387054 0.5513 BFGS: 254 17:34:00 2.305163 0.5406 BFGS: 255 17:34:00 2.224883 0.5299 BFGS: 256 17:34:00 2.146203 0.5192 BFGS: 257 17:34:00 2.069113 0.5087 BFGS: 258 17:34:00 1.993602 0.4982 BFGS: 259 17:34:00 1.919660 0.4877 BFGS: 260 17:34:00 1.847277 0.4774 BFGS: 261 17:34:00 1.776443 0.4671 BFGS: 262 17:34:00 1.707147 0.4569 BFGS: 263 17:34:00 1.639381 0.4467 BFGS: 264 17:34:00 1.573133 0.4366 BFGS: 265 17:34:00 1.508394 0.4266 BFGS: 266 17:34:00 1.445154 0.4166 BFGS: 267 17:34:00 1.383404 0.4067 BFGS: 268 17:34:00 1.323135 0.3969 BFGS: 269 17:34:00 1.264336 0.3871 BFGS: 270 17:34:00 1.206998 0.3774 BFGS: 271 17:34:00 1.151112 0.3678 BFGS: 272 17:34:00 1.096668 0.3582 BFGS: 273 17:34:00 1.043658 0.3486 BFGS: 274 17:34:00 0.992073 0.3392 BFGS: 275 17:34:00 0.941902 0.3298 BFGS: 276 17:34:00 0.893138 0.3204 BFGS: 277 17:34:00 0.845772 0.3111 BFGS: 278 17:34:00 0.799794 0.3019 BFGS: 279 17:34:00 0.755195 0.2927 BFGS: 280 17:34:00 0.711968 0.2836 BFGS: 281 17:34:00 0.670104 0.2746 BFGS: 282 17:34:00 0.629593 0.2656 BFGS: 283 17:34:00 0.590428 0.2566 BFGS: 284 17:34:00 0.552600 0.2477 BFGS: 285 17:34:00 0.516101 0.2389 BFGS: 286 17:34:00 0.480922 0.2301 BFGS: 287 17:34:00 0.447055 0.2214 BFGS: 288 17:34:00 0.414492 0.2128 BFGS: 289 17:34:00 0.383225 0.2041 BFGS: 290 17:34:00 0.353246 0.1956 BFGS: 291 17:34:00 0.324547 0.1871 BFGS: 292 17:34:00 0.297120 0.1786 BFGS: 293 17:34:00 0.270957 0.1702 BFGS: 294 17:34:00 0.246051 0.1619 BFGS: 295 17:34:00 0.222393 0.1536 BFGS: 296 17:34:00 0.199976 0.1453 BFGS: 297 17:34:00 0.178793 0.1371 BFGS: 298 17:34:00 0.158835 0.1290 BFGS: 299 17:34:00 0.140095 0.1209 BFGS: 300 17:34:00 0.122567 0.1128 BFGS: 301 17:34:01 0.106241 0.1048 BFGS: 302 17:34:01 0.091112 0.0969 BFGS: 303 17:34:01 0.077172 0.0890 BFGS: 304 17:34:01 0.064414 0.0811 BFGS: 305 17:34:01 0.052830 0.0733 BFGS: 306 17:34:01 0.042413 0.0656 BFGS: 307 17:34:01 0.033157 0.0579 BFGS: 308 17:34:01 0.025054 0.0502 BFGS: 309 17:34:01 0.018097 0.0426 BFGS: 310 17:34:01 0.012280 0.0350 BFGS: 311 17:34:01 0.007596 0.0275 BFGS: 312 17:34:01 0.004037 0.0200 BFGS: 313 17:34:01 0.001598 0.0125 BFGS: 314 17:34:01 0.000271 0.0052 BFGS: 315 17:34:01 0.000000 0.0000 BFGS: 316 17:34:01 0.000000 0.0000 BFGS: 317 17:34:01 -0.000000 0.0000 Minimization converged after 317 steps. Maximum force component: 6.6791804726157e-30 eV/Angstrom Maximum stress component: 4.2925294370541856e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 1.68372713e-33 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [2.70218170e-34 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [0.00000000e+00 2.50000000e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 5.00000000e-01] [2.50000000e-01 5.00000000e-01 0.00000000e+00] [7.50000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [5.00000000e-01 1.31231674e-33 2.50000000e-01]] cellpar = Cell([[15.556349186101821, 6.153911408476899e-32, -3.2098356919079414e-32], [6.684615385014757e-32, 15.556349186101821, 5.347368156586121e-18], [3.17066523705707e-32, 5.3473681565859245e-18, 15.556349186101821]]) forces = [[-2.60456081e-30 -2.74630839e-51 -7.98945033e-33] [ 1.05460744e-30 1.59789007e-32 2.39683510e-32] [-4.11971230e-64 -9.58734039e-32 -3.29557007e-50] [ 3.19578013e-32 9.90691840e-31 1.59789007e-32] [ 1.04217244e-63 1.75763737e-49 5.11324821e-31] [ 1.59789007e-32 3.19578013e-32 3.19578013e-31] [ 3.19578013e-32 5.52869963e-30 1.59789007e-32] [-2.87006624e-62 -6.67918047e-30 -2.29591381e-48] [-5.59261523e-31 1.59789007e-32 2.39683510e-32] [-3.83493616e-31 -2.74630839e-51 -7.98945033e-33] [ 5.53654107e-63 9.33744852e-49 2.71641311e-30] [ 1.59789007e-32 3.19578013e-32 -3.08392783e-30]] stress = [-4.29252944e-15 -4.29252944e-15 -4.29252944e-15 -3.09412060e-34 1.73101760e-63 -1.76630926e-64] energy per atom = -1.4802973661668753e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0