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_BroughtonMeliVashishta_1997_SiO__SM_422553794879_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 29.662724 5.2404 BFGS: 1 17:30:06 28.887693 5.0946 BFGS: 2 17:30:06 28.133028 4.9681 BFGS: 3 17:30:06 27.397152 4.8440 BFGS: 4 17:30:06 26.679706 4.7223 BFGS: 5 17:30:06 25.980337 4.6030 BFGS: 6 17:30:06 25.298701 4.4859 BFGS: 7 17:30:06 24.634464 4.3710 BFGS: 8 17:30:06 23.987299 4.2582 BFGS: 9 17:30:06 23.356886 4.1476 BFGS: 10 17:30:06 22.742914 4.0390 BFGS: 11 17:30:06 22.145080 3.9324 BFGS: 12 17:30:06 21.563085 3.8278 BFGS: 13 17:30:06 20.996640 3.7251 BFGS: 14 17:30:06 20.445461 3.6243 BFGS: 15 17:30:06 19.909273 3.5252 BFGS: 16 17:30:06 19.387803 3.4280 BFGS: 17 17:30:06 18.880790 3.3325 BFGS: 18 17:30:06 18.387973 3.2387 BFGS: 19 17:30:06 17.909102 3.1465 BFGS: 20 17:30:06 17.443928 3.0560 BFGS: 21 17:30:06 16.992213 2.9671 BFGS: 22 17:30:06 16.553719 2.8797 BFGS: 23 17:30:06 16.128216 2.7939 BFGS: 24 17:30:06 15.715479 2.7095 BFGS: 25 17:30:06 15.315287 2.6266 BFGS: 26 17:30:06 14.927426 2.5451 BFGS: 27 17:30:06 14.551683 2.4650 BFGS: 28 17:30:06 14.187853 2.3863 BFGS: 29 17:30:07 13.835734 2.3089 BFGS: 30 17:30:07 13.495128 2.2328 BFGS: 31 17:30:07 13.165842 2.1579 BFGS: 32 17:30:07 12.847687 2.0843 BFGS: 33 17:30:07 12.540476 2.0120 BFGS: 34 17:30:07 12.244030 1.9408 BFGS: 35 17:30:07 11.956789 1.8917 BFGS: 36 17:30:07 11.676442 1.8463 BFGS: 37 17:30:07 11.402854 1.8016 BFGS: 38 17:30:07 11.135915 1.7577 BFGS: 39 17:30:07 10.875520 1.7144 BFGS: 40 17:30:07 10.621564 1.6718 BFGS: 41 17:30:07 10.373946 1.6299 BFGS: 42 17:30:07 10.132566 1.5886 BFGS: 43 17:30:07 9.897326 1.5480 BFGS: 44 17:30:07 9.668130 1.5080 BFGS: 45 17:30:07 9.444885 1.4687 BFGS: 46 17:30:07 9.227497 1.4299 BFGS: 47 17:30:07 9.015878 1.3918 BFGS: 48 17:30:07 8.809938 1.3542 BFGS: 49 17:30:07 8.609590 1.3172 BFGS: 50 17:30:07 8.414750 1.2808 BFGS: 51 17:30:07 8.225333 1.2449 BFGS: 52 17:30:07 8.041259 1.2095 BFGS: 53 17:30:07 7.862446 1.1747 BFGS: 54 17:30:07 7.688816 1.1404 BFGS: 55 17:30:07 7.520291 1.1066 BFGS: 56 17:30:07 7.356796 1.0734 BFGS: 57 17:30:07 7.198257 1.0406 BFGS: 58 17:30:07 7.044599 1.0083 BFGS: 59 17:30:07 6.895752 0.9764 BFGS: 60 17:30:07 6.751645 0.9451 BFGS: 61 17:30:07 6.612209 0.9142 BFGS: 62 17:30:07 6.477376 0.8837 BFGS: 63 17:30:07 6.347080 0.8537 BFGS: 64 17:30:07 6.221256 0.8241 BFGS: 65 17:30:07 6.099839 0.7949 BFGS: 66 17:30:07 5.982765 0.7661 BFGS: 67 17:30:07 5.869975 0.7378 BFGS: 68 17:30:07 5.761224 0.7163 BFGS: 69 17:30:07 5.654551 0.7060 BFGS: 70 17:30:07 5.549416 0.6958 BFGS: 71 17:30:07 5.445799 0.6858 BFGS: 72 17:30:07 5.343679 0.6758 BFGS: 73 17:30:07 5.243037 0.6661 BFGS: 74 17:30:07 5.143854 0.6564 BFGS: 75 17:30:07 5.046109 0.6469 BFGS: 76 17:30:07 4.949783 0.6375 BFGS: 77 17:30:07 4.854859 0.6282 BFGS: 78 17:30:07 4.761318 0.6190 BFGS: 79 17:30:07 4.669141 0.6100 BFGS: 80 17:30:07 4.578311 0.6011 BFGS: 81 17:30:07 4.488811 0.5923 BFGS: 82 17:30:07 4.400623 0.5836 BFGS: 83 17:30:07 4.313730 0.5750 BFGS: 84 17:30:08 4.228116 0.5665 BFGS: 85 17:30:08 4.143765 0.5582 BFGS: 86 17:30:08 4.060661 0.5499 BFGS: 87 17:30:08 3.978787 0.5418 BFGS: 88 17:30:08 3.898129 0.5337 BFGS: 89 17:30:08 3.818670 0.5258 BFGS: 90 17:30:08 3.740397 0.5179 BFGS: 91 17:30:08 3.663293 0.5102 BFGS: 92 17:30:08 3.587345 0.5025 BFGS: 93 17:30:08 3.512539 0.4949 BFGS: 94 17:30:08 3.438860 0.4875 BFGS: 95 17:30:08 3.366294 0.4801 BFGS: 96 17:30:08 3.294828 0.4728 BFGS: 97 17:30:08 3.224448 0.4656 BFGS: 98 17:30:08 3.155141 0.4585 BFGS: 99 17:30:08 3.086894 0.4515 BFGS: 100 17:30:08 3.019694 0.4445 BFGS: 101 17:30:08 2.953529 0.4377 BFGS: 102 17:30:08 2.888386 0.4309 BFGS: 103 17:30:08 2.824253 0.4242 BFGS: 104 17:30:08 2.761118 0.4176 BFGS: 105 17:30:08 2.698969 0.4111 BFGS: 106 17:30:08 2.637794 0.4046 BFGS: 107 17:30:08 2.577582 0.3982 BFGS: 108 17:30:08 2.518322 0.3919 BFGS: 109 17:30:08 2.460002 0.3857 BFGS: 110 17:30:08 2.402612 0.3795 BFGS: 111 17:30:08 2.346140 0.3734 BFGS: 112 17:30:08 2.290575 0.3674 BFGS: 113 17:30:08 2.235909 0.3615 BFGS: 114 17:30:08 2.182129 0.3556 BFGS: 115 17:30:08 2.129226 0.3498 BFGS: 116 17:30:08 2.077190 0.3440 BFGS: 117 17:30:08 2.026010 0.3384 BFGS: 118 17:30:08 1.975678 0.3327 BFGS: 119 17:30:08 1.926183 0.3272 BFGS: 120 17:30:08 1.877517 0.3217 BFGS: 121 17:30:08 1.829669 0.3163 BFGS: 122 17:30:08 1.782630 0.3109 BFGS: 123 17:30:08 1.736392 0.3056 BFGS: 124 17:30:08 1.690945 0.3004 BFGS: 125 17:30:08 1.646281 0.2952 BFGS: 126 17:30:08 1.602391 0.2900 BFGS: 127 17:30:08 1.559266 0.2850 BFGS: 128 17:30:08 1.516898 0.2799 BFGS: 129 17:30:08 1.475278 0.2750 BFGS: 130 17:30:08 1.434399 0.2701 BFGS: 131 17:30:08 1.394252 0.2652 BFGS: 132 17:30:08 1.354829 0.2604 BFGS: 133 17:30:08 1.316123 0.2557 BFGS: 134 17:30:08 1.278125 0.2510 BFGS: 135 17:30:08 1.240828 0.2463 BFGS: 136 17:30:08 1.204225 0.2417 BFGS: 137 17:30:08 1.168308 0.2372 BFGS: 138 17:30:09 1.133069 0.2327 BFGS: 139 17:30:09 1.098501 0.2282 BFGS: 140 17:30:09 1.064598 0.2238 BFGS: 141 17:30:09 1.031351 0.2195 BFGS: 142 17:30:09 0.998755 0.2152 BFGS: 143 17:30:09 0.966802 0.2109 BFGS: 144 17:30:09 0.935486 0.2067 BFGS: 145 17:30:09 0.904799 0.2025 BFGS: 146 17:30:09 0.874735 0.1984 BFGS: 147 17:30:09 0.845289 0.1943 BFGS: 148 17:30:09 0.816452 0.1902 BFGS: 149 17:30:09 0.788220 0.1862 BFGS: 150 17:30:09 0.760585 0.1823 BFGS: 151 17:30:09 0.733541 0.1783 BFGS: 152 17:30:09 0.707083 0.1744 BFGS: 153 17:30:09 0.681204 0.1706 BFGS: 154 17:30:09 0.655899 0.1668 BFGS: 155 17:30:09 0.631161 0.1630 BFGS: 156 17:30:09 0.606986 0.1593 BFGS: 157 17:30:09 0.583366 0.1556 BFGS: 158 17:30:09 0.560296 0.1520 BFGS: 159 17:30:09 0.537772 0.1484 BFGS: 160 17:30:09 0.515787 0.1448 BFGS: 161 17:30:09 0.494335 0.1412 BFGS: 162 17:30:09 0.473413 0.1377 BFGS: 163 17:30:09 0.453013 0.1343 BFGS: 164 17:30:09 0.433132 0.1308 BFGS: 165 17:30:09 0.413764 0.1274 BFGS: 166 17:30:09 0.394903 0.1241 BFGS: 167 17:30:09 0.376546 0.1207 BFGS: 168 17:30:09 0.358686 0.1174 BFGS: 169 17:30:09 0.341319 0.1141 BFGS: 170 17:30:09 0.324440 0.1109 BFGS: 171 17:30:09 0.308044 0.1077 BFGS: 172 17:30:09 0.292127 0.1045 BFGS: 173 17:30:09 0.276684 0.1014 BFGS: 174 17:30:09 0.261710 0.0983 BFGS: 175 17:30:09 0.247201 0.0952 BFGS: 176 17:30:09 0.233152 0.0921 BFGS: 177 17:30:09 0.219559 0.0891 BFGS: 178 17:30:09 0.206417 0.0861 BFGS: 179 17:30:09 0.193723 0.0832 BFGS: 180 17:30:09 0.181471 0.0802 BFGS: 181 17:30:09 0.169658 0.0773 BFGS: 182 17:30:09 0.158279 0.0744 BFGS: 183 17:30:09 0.147330 0.0716 BFGS: 184 17:30:09 0.136807 0.0687 BFGS: 185 17:30:09 0.126707 0.0659 BFGS: 186 17:30:09 0.117024 0.0632 BFGS: 187 17:30:09 0.107756 0.0604 BFGS: 188 17:30:09 0.098898 0.0577 BFGS: 189 17:30:09 0.090446 0.0550 BFGS: 190 17:30:09 0.082397 0.0523 BFGS: 191 17:30:09 0.074747 0.0497 BFGS: 192 17:30:09 0.067492 0.0471 BFGS: 193 17:30:09 0.060629 0.0445 BFGS: 194 17:30:10 0.054153 0.0419 BFGS: 195 17:30:10 0.048062 0.0393 BFGS: 196 17:30:10 0.042351 0.0368 BFGS: 197 17:30:10 0.037018 0.0343 BFGS: 198 17:30:10 0.032058 0.0318 BFGS: 199 17:30:10 0.027469 0.0294 BFGS: 200 17:30:10 0.023246 0.0269 BFGS: 201 17:30:10 0.019387 0.0245 BFGS: 202 17:30:10 0.015888 0.0221 BFGS: 203 17:30:10 0.012747 0.0198 BFGS: 204 17:30:10 0.009959 0.0174 BFGS: 205 17:30:10 0.007521 0.0151 BFGS: 206 17:30:10 0.005431 0.0128 BFGS: 207 17:30:10 0.003686 0.0105 BFGS: 208 17:30:10 0.002281 0.0082 BFGS: 209 17:30:10 0.001214 0.0060 BFGS: 210 17:30:10 0.000483 0.0038 BFGS: 211 17:30:10 0.000084 0.0016 BFGS: 212 17:30:10 0.000000 0.0000 BFGS: 213 17:30:10 0.000000 0.0000 BFGS: 214 17:30:10 0.000000 0.0000 Minimization converged after 214 steps. Maximum force component: 3.098595465502574e-32 eV/Angstrom Maximum stress component: 8.35784389778868e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.33624617e-32 0.00000000e+00 8.89855459e-33] [1.87008598e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [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([[12.701705922157323, 2.2084260837771768e-31, 6.515960802650634e-33], [1.4978928896196544e-32, 12.701705922157323, -4.4215460955133364e-16], [1.3393811192851425e-31, -4.421546095513337e-16, 12.701705922157323]]) forces = [[ 1.38621376e-32 4.07709930e-33 5.70793902e-33] [ 8.15419859e-34 5.67705868e-50 -1.63083972e-33] [ 1.63083972e-32 7.33877873e-33 3.26167944e-33] [-4.89251916e-33 -2.44625958e-33 2.44625958e-33] [ 2.28317561e-32 3.09859547e-32 9.68311083e-33] [-8.66383601e-33 -2.93551149e-32 -3.26167944e-33] [ 1.96210404e-32 8.66383601e-33 2.39529584e-33] [-1.30467177e-32 -3.36360692e-33 -9.78503831e-33]] stress = [-8.35784390e-15 -8.35784390e-15 -8.35784390e-15 6.26562511e-31 -2.39365755e-63 -5.18052638e-63] energy per atom = 5.551115123125783e-17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0