element(s): ['Si'] AFLOW prototype label: A_cF8_227_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.4673'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 227 cell = [[5.4673, 0, 0], [0, 5.4673, 0], [0, 0, 5.4673]] ========================================= Step Time Energy fmax BFGS: 0 17:30:06 148.274446 26.1951 BFGS: 1 17:30:06 144.400314 25.4660 BFGS: 2 17:30:06 140.627982 24.8338 BFGS: 3 17:30:06 136.949575 24.2137 BFGS: 4 17:30:06 133.363290 23.6054 BFGS: 5 17:30:06 129.867366 23.0088 BFGS: 6 17:30:06 126.460087 22.4235 BFGS: 7 17:30:06 123.139779 21.8491 BFGS: 8 17:30:06 119.904806 21.2856 BFGS: 9 17:30:06 116.753575 20.7326 BFGS: 10 17:30:06 113.684527 20.1898 BFGS: 11 17:30:06 110.696142 19.6570 BFGS: 12 17:30:06 107.786935 19.1340 BFGS: 13 17:30:06 104.955458 18.6206 BFGS: 14 17:30:06 102.200293 18.1165 BFGS: 15 17:30:06 99.520058 17.6215 BFGS: 16 17:30:06 96.913400 17.1354 BFGS: 17 17:30:06 94.379001 16.6580 BFGS: 18 17:30:06 91.915569 16.1891 BFGS: 19 17:30:06 89.521844 15.7286 BFGS: 20 17:30:06 87.196593 15.2761 BFGS: 21 17:30:06 84.938610 14.8316 BFGS: 22 17:30:06 82.746719 14.3949 BFGS: 23 17:30:06 80.619767 13.9657 BFGS: 24 17:30:06 78.556627 13.5440 BFGS: 25 17:30:06 76.556198 13.1296 BFGS: 26 17:30:06 74.617403 12.7222 BFGS: 27 17:30:06 72.739186 12.3218 BFGS: 28 17:30:06 70.920517 11.9282 BFGS: 29 17:30:06 69.160386 11.5413 BFGS: 30 17:30:06 67.457807 11.1609 BFGS: 31 17:30:06 65.811811 10.7868 BFGS: 32 17:30:06 64.221454 10.4190 BFGS: 33 17:30:06 62.685809 10.0573 BFGS: 34 17:30:06 61.203969 9.7016 BFGS: 35 17:30:06 59.768141 9.4562 BFGS: 36 17:30:06 58.366779 9.2292 BFGS: 37 17:30:06 56.999199 9.0058 BFGS: 38 17:30:06 55.664857 8.7860 BFGS: 39 17:30:06 54.363225 8.5697 BFGS: 40 17:30:06 53.093782 8.3568 BFGS: 41 17:30:06 51.856019 8.1473 BFGS: 42 17:30:06 50.649438 7.9410 BFGS: 43 17:30:06 49.473549 7.7380 BFGS: 44 17:30:06 48.327873 7.5382 BFGS: 45 17:30:06 47.211941 7.3414 BFGS: 46 17:30:06 46.125291 7.1477 BFGS: 47 17:30:06 45.067474 6.9570 BFGS: 48 17:30:06 44.038045 6.7692 BFGS: 49 17:30:06 43.036572 6.5843 BFGS: 50 17:30:06 42.062628 6.4021 BFGS: 51 17:30:06 41.115796 6.2228 BFGS: 52 17:30:07 40.195666 6.0461 BFGS: 53 17:30:07 39.301838 5.8721 BFGS: 54 17:30:07 38.433917 5.7006 BFGS: 55 17:30:07 37.591517 5.5318 BFGS: 56 17:30:07 36.774258 5.3654 BFGS: 57 17:30:07 35.981769 5.2015 BFGS: 58 17:30:07 35.213684 5.0400 BFGS: 59 17:30:07 34.469645 4.8809 BFGS: 60 17:30:07 33.749300 4.7241 BFGS: 61 17:30:07 33.052305 4.5696 BFGS: 62 17:30:07 32.378320 4.4173 BFGS: 63 17:30:07 31.727013 4.2672 BFGS: 64 17:30:07 31.098056 4.1193 BFGS: 65 17:30:07 30.491130 3.9734 BFGS: 66 17:30:07 29.905919 3.8297 BFGS: 67 17:30:07 29.342115 3.6880 BFGS: 68 17:30:07 28.798507 3.5807 BFGS: 69 17:30:07 28.265279 3.5291 BFGS: 70 17:30:07 27.739743 3.4782 BFGS: 71 17:30:07 27.221794 3.4279 BFGS: 72 17:30:07 26.711332 3.3783 BFGS: 73 17:30:07 26.208257 3.3294 BFGS: 74 17:30:07 25.712469 3.2812 BFGS: 75 17:30:07 25.223873 3.2335 BFGS: 76 17:30:07 24.742374 3.1865 BFGS: 77 17:30:07 24.267879 3.1402 BFGS: 78 17:30:07 23.800295 3.0944 BFGS: 79 17:30:07 23.339532 3.0492 BFGS: 80 17:30:07 22.885503 3.0046 BFGS: 81 17:30:07 22.438119 2.9606 BFGS: 82 17:30:07 21.997296 2.9171 BFGS: 83 17:30:07 21.562948 2.8743 BFGS: 84 17:30:07 21.134993 2.8319 BFGS: 85 17:30:07 20.713349 2.7901 BFGS: 86 17:30:07 20.297937 2.7488 BFGS: 87 17:30:07 19.888676 2.7081 BFGS: 88 17:30:07 19.485490 2.6678 BFGS: 89 17:30:07 19.088303 2.6281 BFGS: 90 17:30:07 18.697039 2.5888 BFGS: 91 17:30:07 18.311624 2.5501 BFGS: 92 17:30:07 17.931985 2.5118 BFGS: 93 17:30:07 17.558052 2.4740 BFGS: 94 17:30:07 17.189753 2.4367 BFGS: 95 17:30:07 16.827019 2.3998 BFGS: 96 17:30:07 16.469783 2.3634 BFGS: 97 17:30:07 16.117976 2.3274 BFGS: 98 17:30:07 15.771533 2.2919 BFGS: 99 17:30:07 15.430388 2.2568 BFGS: 100 17:30:07 15.094479 2.2221 BFGS: 101 17:30:07 14.763741 2.1878 BFGS: 102 17:30:07 14.438112 2.1540 BFGS: 103 17:30:07 14.117532 2.1205 BFGS: 104 17:30:07 13.801940 2.0875 BFGS: 105 17:30:07 13.491277 2.0548 BFGS: 106 17:30:07 13.185484 2.0225 BFGS: 107 17:30:08 12.884505 1.9906 BFGS: 108 17:30:08 12.588281 1.9591 BFGS: 109 17:30:08 12.296759 1.9279 BFGS: 110 17:30:08 12.009882 1.8971 BFGS: 111 17:30:08 11.727596 1.8667 BFGS: 112 17:30:08 11.449849 1.8366 BFGS: 113 17:30:08 11.176587 1.8069 BFGS: 114 17:30:08 10.907760 1.7775 BFGS: 115 17:30:08 10.643315 1.7485 BFGS: 116 17:30:08 10.383203 1.7197 BFGS: 117 17:30:08 10.127374 1.6914 BFGS: 118 17:30:08 9.875779 1.6633 BFGS: 119 17:30:08 9.628371 1.6355 BFGS: 120 17:30:08 9.385102 1.6081 BFGS: 121 17:30:08 9.145925 1.5810 BFGS: 122 17:30:08 8.910794 1.5542 BFGS: 123 17:30:08 8.679664 1.5276 BFGS: 124 17:30:08 8.452490 1.5014 BFGS: 125 17:30:08 8.229228 1.4755 BFGS: 126 17:30:08 8.009835 1.4498 BFGS: 127 17:30:08 7.794267 1.4245 BFGS: 128 17:30:08 7.582483 1.3994 BFGS: 129 17:30:08 7.374440 1.3746 BFGS: 130 17:30:08 7.170098 1.3500 BFGS: 131 17:30:08 6.969417 1.3258 BFGS: 132 17:30:08 6.772355 1.3018 BFGS: 133 17:30:08 6.578875 1.2780 BFGS: 134 17:30:08 6.388937 1.2545 BFGS: 135 17:30:08 6.202502 1.2313 BFGS: 136 17:30:08 6.019533 1.2083 BFGS: 137 17:30:08 5.839993 1.1856 BFGS: 138 17:30:08 5.663845 1.1631 BFGS: 139 17:30:08 5.491053 1.1408 BFGS: 140 17:30:08 5.321581 1.1188 BFGS: 141 17:30:08 5.155393 1.0970 BFGS: 142 17:30:08 4.992455 1.0755 BFGS: 143 17:30:08 4.832732 1.0542 BFGS: 144 17:30:08 4.676191 1.0331 BFGS: 145 17:30:08 4.522799 1.0122 BFGS: 146 17:30:08 4.372521 0.9915 BFGS: 147 17:30:08 4.225326 0.9711 BFGS: 148 17:30:08 4.081181 0.9509 BFGS: 149 17:30:08 3.940056 0.9308 BFGS: 150 17:30:08 3.801918 0.9110 BFGS: 151 17:30:08 3.666736 0.8914 BFGS: 152 17:30:08 3.534481 0.8720 BFGS: 153 17:30:08 3.405121 0.8528 BFGS: 154 17:30:08 3.278629 0.8338 BFGS: 155 17:30:08 3.154973 0.8150 BFGS: 156 17:30:08 3.034125 0.7964 BFGS: 157 17:30:08 2.916057 0.7779 BFGS: 158 17:30:08 2.800741 0.7597 BFGS: 159 17:30:08 2.688148 0.7416 BFGS: 160 17:30:08 2.578251 0.7237 BFGS: 161 17:30:08 2.471023 0.7060 BFGS: 162 17:30:09 2.366438 0.6885 BFGS: 163 17:30:09 2.264468 0.6711 BFGS: 164 17:30:09 2.165088 0.6540 BFGS: 165 17:30:09 2.068272 0.6370 BFGS: 166 17:30:09 1.973995 0.6201 BFGS: 167 17:30:09 1.882230 0.6034 BFGS: 168 17:30:09 1.792954 0.5869 BFGS: 169 17:30:09 1.706142 0.5706 BFGS: 170 17:30:09 1.621770 0.5544 BFGS: 171 17:30:09 1.539814 0.5384 BFGS: 172 17:30:09 1.460250 0.5225 BFGS: 173 17:30:09 1.383055 0.5068 BFGS: 174 17:30:09 1.308205 0.4912 BFGS: 175 17:30:09 1.235679 0.4758 BFGS: 176 17:30:09 1.165453 0.4606 BFGS: 177 17:30:09 1.097505 0.4454 BFGS: 178 17:30:09 1.031814 0.4305 BFGS: 179 17:30:09 0.968358 0.4156 BFGS: 180 17:30:09 0.907115 0.4010 BFGS: 181 17:30:09 0.848063 0.3864 BFGS: 182 17:30:09 0.791184 0.3720 BFGS: 183 17:30:09 0.736454 0.3577 BFGS: 184 17:30:09 0.683855 0.3436 BFGS: 185 17:30:09 0.633366 0.3296 BFGS: 186 17:30:09 0.584966 0.3157 BFGS: 187 17:30:09 0.538637 0.3020 BFGS: 188 17:30:09 0.494359 0.2884 BFGS: 189 17:30:09 0.452113 0.2749 BFGS: 190 17:30:09 0.411878 0.2616 BFGS: 191 17:30:09 0.373638 0.2483 BFGS: 192 17:30:09 0.337373 0.2352 BFGS: 193 17:30:09 0.303065 0.2222 BFGS: 194 17:30:09 0.270695 0.2094 BFGS: 195 17:30:09 0.240246 0.1966 BFGS: 196 17:30:09 0.211701 0.1840 BFGS: 197 17:30:09 0.185040 0.1715 BFGS: 198 17:30:09 0.160248 0.1591 BFGS: 199 17:30:09 0.137307 0.1468 BFGS: 200 17:30:09 0.116200 0.1346 BFGS: 201 17:30:09 0.096910 0.1226 BFGS: 202 17:30:09 0.079421 0.1106 BFGS: 203 17:30:09 0.063717 0.0988 BFGS: 204 17:30:09 0.049781 0.0870 BFGS: 205 17:30:09 0.037597 0.0754 BFGS: 206 17:30:09 0.027149 0.0639 BFGS: 207 17:30:09 0.018423 0.0525 BFGS: 208 17:30:09 0.011402 0.0412 BFGS: 209 17:30:09 0.006070 0.0299 BFGS: 210 17:30:09 0.002414 0.0188 BFGS: 211 17:30:09 0.000418 0.0078 BFGS: 212 17:30:09 0.000000 0.0001 BFGS: 213 17:30:09 0.000000 0.0000 BFGS: 214 17:30:09 -0.000000 0.0000 Minimization converged after 214 steps. Maximum force component: 5.626397029465199e-32 eV/Angstrom Maximum stress component: 4.178636610726121e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.84676899e-34 0.00000000e+00 1.60231246e-32] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 7.76333618e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01]] cellpar = Cell([[12.701705922157322, 1.3154644495367794e-31, 1.369441471669962e-31], [-5.794634526224465e-33, 12.701705922157322, 3.4398482119373715e-16], [3.617922603611027e-32, 3.4398482119373695e-16, 12.701705922157322]]) forces = [[-1.54929773e-32 -9.78503831e-33 -3.66938937e-33] [-2.28317561e-32 -5.46331306e-32 -3.01705348e-32] [-1.18235880e-32 -3.46553440e-33 1.63083972e-33] [-9.17347342e-33 5.38177107e-32 -2.12009163e-32] [ 4.40326724e-32 3.91401532e-32 7.17001161e-34] [-5.62639703e-32 -4.72943518e-32 -3.26167944e-32] [ 3.75093135e-32 -1.89585117e-32 6.11564895e-34] [-5.54485504e-32 5.44297216e-32 -2.44625958e-32]] stress = [-4.17863661e-14 -4.17863661e-14 -4.17863661e-14 -1.14796999e-29 -1.17624960e-62 8.00115408e-63] energy per atom = -3.3306690738754696e-16 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0