element(s): ['Si'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8146', '0.54949529'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 17:14:59 433.114849 118.3567 BFGS: 1 17:14:59 415.810335 112.6754 BFGS: 2 17:14:59 399.552817 107.4581 BFGS: 3 17:14:59 383.972682 102.4544 BFGS: 4 17:14:59 369.064482 97.6915 BFGS: 5 17:14:59 354.930515 93.1196 BFGS: 6 17:14:59 341.518217 88.7395 BFGS: 7 17:14:59 328.754919 84.6814 BFGS: 8 17:14:59 316.527695 80.7817 BFGS: 9 17:14:59 304.785851 77.0154 BFGS: 10 17:14:59 293.577519 73.5712 BFGS: 11 17:14:59 283.194785 70.4561 BFGS: 12 17:14:59 273.495245 67.4908 BFGS: 13 17:14:59 264.372383 64.6541 BFGS: 14 17:14:59 255.550349 62.0429 BFGS: 15 17:14:59 246.945049 59.5621 BFGS: 16 17:14:59 238.499336 57.1289 BFGS: 17 17:14:59 230.253567 54.8014 BFGS: 18 17:14:59 222.237943 52.5073 BFGS: 19 17:14:59 214.569658 50.2809 BFGS: 20 17:14:59 207.264727 48.1281 BFGS: 21 17:14:59 200.298415 46.0904 BFGS: 22 17:14:59 193.601024 44.1493 BFGS: 23 17:14:59 187.144108 42.2671 BFGS: 24 17:14:59 180.971848 40.4578 BFGS: 25 17:14:59 175.110309 38.8850 BFGS: 26 17:14:59 169.426176 37.3707 BFGS: 27 17:14:59 163.993088 35.9038 BFGS: 28 17:14:59 158.797703 34.5115 BFGS: 29 17:14:59 153.833091 33.1999 BFGS: 30 17:14:59 149.030844 31.9196 BFGS: 31 17:14:59 144.383297 30.7511 BFGS: 32 17:14:59 139.907292 29.6632 BFGS: 33 17:14:59 135.613476 28.6306 BFGS: 34 17:14:59 131.472153 27.6805 BFGS: 35 17:14:59 127.454395 26.7687 BFGS: 36 17:14:59 123.555233 25.8783 BFGS: 37 17:14:59 119.773318 25.0086 BFGS: 38 17:14:59 116.107190 24.1593 BFGS: 39 17:14:59 112.553430 23.3694 BFGS: 40 17:14:59 109.121255 22.6025 BFGS: 41 17:14:59 105.807838 21.8554 BFGS: 42 17:14:59 102.609606 21.1273 BFGS: 43 17:14:59 99.523166 20.4176 BFGS: 44 17:14:59 96.545283 19.7256 BFGS: 45 17:14:59 93.672876 19.0506 BFGS: 46 17:14:59 90.902658 18.3944 BFGS: 47 17:14:59 88.222632 17.7558 BFGS: 48 17:14:59 85.620917 17.1693 BFGS: 49 17:14:59 83.093765 16.6384 BFGS: 50 17:14:59 80.644123 16.1181 BFGS: 51 17:14:59 78.287400 15.6117 BFGS: 52 17:14:59 76.019871 15.1186 BFGS: 53 17:14:59 73.838060 14.6383 BFGS: 54 17:14:59 71.738718 14.1702 BFGS: 55 17:14:59 69.718798 13.7139 BFGS: 56 17:14:59 67.775439 13.2688 BFGS: 57 17:14:59 65.905948 12.8345 BFGS: 58 17:14:59 64.107787 12.4106 BFGS: 59 17:14:59 62.378558 11.9968 BFGS: 60 17:14:59 60.715995 11.5927 BFGS: 61 17:14:59 59.117248 11.2047 BFGS: 62 17:14:59 57.570806 10.8312 BFGS: 63 17:14:59 56.069939 10.4644 BFGS: 64 17:14:59 54.614209 10.1042 BFGS: 65 17:14:59 53.203168 9.7504 BFGS: 66 17:14:59 51.836359 9.4031 BFGS: 67 17:14:59 50.513317 9.0620 BFGS: 68 17:14:59 49.231047 8.7515 BFGS: 69 17:14:59 47.982611 8.4461 BFGS: 70 17:14:59 46.765740 8.1858 BFGS: 71 17:14:59 45.566726 7.9689 BFGS: 72 17:14:59 44.400089 7.7553 BFGS: 73 17:14:59 43.276689 7.5472 BFGS: 74 17:14:59 42.192165 7.3440 BFGS: 75 17:14:59 41.143286 7.1598 BFGS: 76 17:14:59 40.120664 6.9903 BFGS: 77 17:14:59 39.119710 6.8238 BFGS: 78 17:14:59 38.140106 6.6602 BFGS: 79 17:14:59 37.181541 6.4995 BFGS: 80 17:14:59 36.243708 6.3417 BFGS: 81 17:14:59 35.326307 6.1866 BFGS: 82 17:14:59 34.429041 6.0342 BFGS: 83 17:14:59 33.551618 5.8844 BFGS: 84 17:14:59 32.693754 5.7372 BFGS: 85 17:14:59 31.855166 5.5925 BFGS: 86 17:14:59 31.035578 5.4503 BFGS: 87 17:14:59 30.234718 5.3105 BFGS: 88 17:14:59 29.452258 5.1782 BFGS: 89 17:14:59 28.686861 5.0642 BFGS: 90 17:14:59 27.938796 4.9523 BFGS: 91 17:14:59 27.207742 4.8423 BFGS: 92 17:14:59 26.493386 4.7343 BFGS: 93 17:14:59 25.795422 4.6282 BFGS: 94 17:14:59 25.113552 4.5240 BFGS: 95 17:14:59 24.447485 4.4216 BFGS: 96 17:14:59 23.796938 4.3210 BFGS: 97 17:14:59 23.161634 4.2221 BFGS: 98 17:14:59 22.541301 4.1249 BFGS: 99 17:14:59 21.935676 4.0293 BFGS: 100 17:14:59 21.344500 3.9354 BFGS: 101 17:14:59 20.767522 3.8431 BFGS: 102 17:14:59 20.204496 3.7523 BFGS: 103 17:14:59 19.655181 3.6630 BFGS: 104 17:14:59 19.119341 3.5751 BFGS: 105 17:14:59 18.596748 3.4888 BFGS: 106 17:14:59 18.087176 3.4038 BFGS: 107 17:14:59 17.590407 3.3202 BFGS: 108 17:14:59 17.106225 3.2380 BFGS: 109 17:14:59 16.634421 3.1571 BFGS: 110 17:14:59 16.174789 3.0775 BFGS: 111 17:14:59 15.727129 2.9992 BFGS: 112 17:14:59 15.291243 2.9221 BFGS: 113 17:14:59 14.866941 2.8462 BFGS: 114 17:14:59 14.454033 2.7715 BFGS: 115 17:14:59 14.052335 2.6979 BFGS: 116 17:14:59 13.661668 2.6255 BFGS: 117 17:14:59 13.281855 2.5542 BFGS: 118 17:14:59 12.912665 2.4855 BFGS: 119 17:14:59 12.552768 2.4215 BFGS: 120 17:14:59 12.201304 2.3585 BFGS: 121 17:14:59 11.858164 2.2963 BFGS: 122 17:14:59 11.523238 2.2350 BFGS: 123 17:14:59 11.196422 2.1747 BFGS: 124 17:14:59 10.877610 2.1151 BFGS: 125 17:14:59 10.566700 2.0591 BFGS: 126 17:14:59 10.263593 2.0126 BFGS: 127 17:15:00 9.968188 1.9666 BFGS: 128 17:15:00 9.680389 1.9212 BFGS: 129 17:15:00 9.400102 1.8764 BFGS: 130 17:15:00 9.127231 1.8321 BFGS: 131 17:15:00 8.862395 1.7886 BFGS: 132 17:15:00 8.605625 1.7457 BFGS: 133 17:15:00 8.356761 1.7034 BFGS: 134 17:15:00 8.115652 1.6619 BFGS: 135 17:15:00 7.882146 1.6209 BFGS: 136 17:15:00 7.656098 1.5806 BFGS: 137 17:15:00 7.437364 1.5410 BFGS: 138 17:15:00 7.225803 1.5019 BFGS: 139 17:15:00 7.021278 1.4634 BFGS: 140 17:15:00 6.823655 1.4255 BFGS: 141 17:15:00 6.632801 1.3883 BFGS: 142 17:15:00 6.447349 1.3577 BFGS: 143 17:15:00 6.265636 1.3275 BFGS: 144 17:15:00 6.087617 1.2976 BFGS: 145 17:15:00 5.913248 1.2682 BFGS: 146 17:15:00 5.742484 1.2391 BFGS: 147 17:15:00 5.575283 1.2104 BFGS: 148 17:15:00 5.411604 1.1820 BFGS: 149 17:15:00 5.251404 1.1540 BFGS: 150 17:15:00 5.094643 1.1264 BFGS: 151 17:15:00 4.941280 1.0991 BFGS: 152 17:15:00 4.791277 1.0722 BFGS: 153 17:15:00 4.644594 1.0456 BFGS: 154 17:15:00 4.501193 1.0193 BFGS: 155 17:15:00 4.361037 0.9933 BFGS: 156 17:15:00 4.224088 0.9677 BFGS: 157 17:15:00 4.090311 0.9424 BFGS: 158 17:15:00 3.959668 0.9174 BFGS: 159 17:15:00 3.832126 0.8927 BFGS: 160 17:15:00 3.707649 0.8683 BFGS: 161 17:15:00 3.586203 0.8442 BFGS: 162 17:15:00 3.467754 0.8204 BFGS: 163 17:15:00 3.352270 0.7968 BFGS: 164 17:15:00 3.239718 0.7736 BFGS: 165 17:15:00 3.130065 0.7506 BFGS: 166 17:15:00 3.023280 0.7279 BFGS: 167 17:15:00 2.919333 0.7055 BFGS: 168 17:15:00 2.818192 0.6833 BFGS: 169 17:15:00 2.719828 0.6614 BFGS: 170 17:15:00 2.624210 0.6398 BFGS: 171 17:15:00 2.531311 0.6184 BFGS: 172 17:15:00 2.441100 0.5975 BFGS: 173 17:15:00 2.353550 0.5806 BFGS: 174 17:15:00 2.268634 0.5639 BFGS: 175 17:15:00 2.186323 0.5474 BFGS: 176 17:15:00 2.106592 0.5310 BFGS: 177 17:15:00 2.029413 0.5149 BFGS: 178 17:15:00 1.954760 0.4989 BFGS: 179 17:15:00 1.882609 0.4830 BFGS: 180 17:15:00 1.812609 0.4719 BFGS: 181 17:15:00 1.744210 0.4617 BFGS: 182 17:15:00 1.677390 0.4515 BFGS: 183 17:15:00 1.612131 0.4415 BFGS: 184 17:15:00 1.548418 0.4316 BFGS: 185 17:15:00 1.486260 0.4218 BFGS: 186 17:15:00 1.425657 0.4121 BFGS: 187 17:15:00 1.366589 0.4026 BFGS: 188 17:15:00 1.309040 0.3931 BFGS: 189 17:15:00 1.252990 0.3837 BFGS: 190 17:15:00 1.198422 0.3745 BFGS: 191 17:15:00 1.145319 0.3653 BFGS: 192 17:15:00 1.093664 0.3563 BFGS: 193 17:15:00 1.043439 0.3473 BFGS: 194 17:15:00 0.994627 0.3385 BFGS: 195 17:15:00 0.947213 0.3297 BFGS: 196 17:15:00 0.901181 0.3211 BFGS: 197 17:15:00 0.856513 0.3125 BFGS: 198 17:15:00 0.813194 0.3041 BFGS: 199 17:15:00 0.771210 0.2957 BFGS: 200 17:15:00 0.730544 0.2874 BFGS: 201 17:15:00 0.691181 0.2792 BFGS: 202 17:15:00 0.653107 0.2711 BFGS: 203 17:15:00 0.616306 0.2631 BFGS: 204 17:15:00 0.580765 0.2551 BFGS: 205 17:15:00 0.546469 0.2473 BFGS: 206 17:15:00 0.513404 0.2395 BFGS: 207 17:15:00 0.481555 0.2319 BFGS: 208 17:15:00 0.450910 0.2243 BFGS: 209 17:15:00 0.421454 0.2167 BFGS: 210 17:15:00 0.393175 0.2093 BFGS: 211 17:15:00 0.366058 0.2019 BFGS: 212 17:15:00 0.340091 0.1946 BFGS: 213 17:15:00 0.315261 0.1874 BFGS: 214 17:15:00 0.291555 0.1803 BFGS: 215 17:15:00 0.268960 0.1732 BFGS: 216 17:15:00 0.247464 0.1662 BFGS: 217 17:15:00 0.227055 0.1593 BFGS: 218 17:15:00 0.207720 0.1525 BFGS: 219 17:15:00 0.189446 0.1457 BFGS: 220 17:15:00 0.172223 0.1390 BFGS: 221 17:15:00 0.156037 0.1323 BFGS: 222 17:15:00 0.140878 0.1258 BFGS: 223 17:15:00 0.126733 0.1193 BFGS: 224 17:15:00 0.113590 0.1128 BFGS: 225 17:15:00 0.101438 0.1064 BFGS: 226 17:15:00 0.090262 0.1001 BFGS: 227 17:15:00 0.079868 0.0939 BFGS: 228 17:15:00 0.070141 0.0877 BFGS: 229 17:15:00 0.061075 0.0815 BFGS: 230 17:15:00 0.052662 0.0755 BFGS: 231 17:15:00 0.044897 0.0695 BFGS: 232 17:15:00 0.037774 0.0635 BFGS: 233 17:15:00 0.031285 0.0576 BFGS: 234 17:15:00 0.025425 0.0518 BFGS: 235 17:15:00 0.020189 0.0460 BFGS: 236 17:15:00 0.015569 0.0403 BFGS: 237 17:15:00 0.011561 0.0346 BFGS: 238 17:15:00 0.008158 0.0290 BFGS: 239 17:15:00 0.005355 0.0234 BFGS: 240 17:15:00 0.003146 0.0179 BFGS: 241 17:15:00 0.001525 0.0124 BFGS: 242 17:15:00 0.000487 0.0070 BFGS: 243 17:15:00 0.000026 0.0016 BFGS: 244 17:15:00 0.000000 0.0000 BFGS: 245 17:15:00 -0.000000 0.0000 BFGS: 246 17:15:00 -0.000000 0.0000 Minimization converged after 246 steps. Maximum force component: 1.5790868219917624e-32 eV/Angstrom Maximum stress component: 4.889696283068663e-16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[4.18669079e-32 4.79801735e-32 9.76599853e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.22030456e-32 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.39593556e-32 7.50000000e-01]] cellpar = Cell([[19.291970694544876, 4.0004795939651e-35, -1.378238984016924e-34], [2.420050814243943e-35, 19.291970694544876, 1.068205100763305e-16], [5.430644922008603e-35, 5.869573934291964e-17, 10.548908326602447]]) forces = [[-2.78662380e-33 -5.57324761e-33 -3.08593229e-50] [-9.28874601e-34 -1.57908682e-32 1.95487107e-35] [ 9.28874601e-33 -8.35987141e-33 -4.62889843e-50] [-1.02176206e-32 4.64437301e-33 -7.21032691e-36]] stress = [-4.88969628e-16 -4.88969628e-16 -7.30993875e-17 6.87770786e-32 -1.10438551e-50 6.57142782e-67] energy per atom = -1.7763568394002505e-15 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0