element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP12_3_ab3e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.3229', '0.98706887', '2.0445534', '115.5185', '0.85559742', '0.33233973', '0.6034166', '0.22462083', '0.71379868', '0.75942292', '0.28200961', '0.13425466', '0.074679176', '0.76899283', '0.70697311', '0.043015736', '0.011411827', '0.17873324', '0.24490463', '0.41583632', '0.69426597'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.85559742 0. ] [0. 0.33233973 0.5 ] [0.17581924 0.22462083 0.88961792] [0.4909136 0.28200961 0.62516826] [0.66073296 0.76899283 0.36770607] [0.68554926 0.01141183 0.8642825 ] [0.85637269 0.41583632 0.55063866]] spacegroup = 3 cell = [[7.9928, 0, 0], [0, 4.267, 0], [-8.271539976051, 0, 4.3139311114795]] ========================================= Step Time Energy fmax BFGS: 0 14:56:20 -15.364254 2.560929 BFGS: 1 14:56:20 -15.653669 2.122429 BFGS: 2 14:56:21 -15.926622 1.450804 BFGS: 3 14:56:21 -16.072459 0.758300 BFGS: 4 14:56:21 -16.121922 0.528610 BFGS: 5 14:56:21 -16.143149 0.499389 BFGS: 6 14:56:21 -16.194801 0.379240 BFGS: 7 14:56:21 -16.209006 0.375468 BFGS: 8 14:56:21 -16.229854 0.362074 BFGS: 9 14:56:21 -16.251946 0.458104 BFGS: 10 14:56:21 -16.276878 0.488703 BFGS: 11 14:56:22 -16.303102 0.452852 BFGS: 12 14:56:22 -16.329783 0.475827 BFGS: 13 14:56:22 -16.355669 0.496231 BFGS: 14 14:56:22 -16.379887 0.494798 BFGS: 15 14:56:22 -16.402276 0.480982 BFGS: 16 14:56:22 -16.423042 0.463075 BFGS: 17 14:56:22 -16.442630 0.446452 BFGS: 18 14:56:22 -16.461510 0.433897 BFGS: 19 14:56:23 -16.480034 0.427390 BFGS: 20 14:56:23 -16.498482 0.426617 BFGS: 21 14:56:23 -16.517017 0.430746 BFGS: 22 14:56:23 -16.535762 0.464627 BFGS: 23 14:56:23 -16.554751 0.501031 BFGS: 24 14:56:23 -16.573873 0.534555 BFGS: 25 14:56:23 -16.593015 0.564615 BFGS: 26 14:56:23 -16.612161 0.590658 BFGS: 27 14:56:23 -16.631228 0.612028 BFGS: 28 14:56:23 -16.650149 0.628093 BFGS: 29 14:56:23 -16.668803 0.638222 BFGS: 30 14:56:24 -16.687008 0.641971 BFGS: 31 14:56:24 -16.704612 0.639569 BFGS: 32 14:56:24 -16.721403 0.630981 BFGS: 33 14:56:24 -16.737231 0.616666 BFGS: 34 14:56:24 -16.751990 0.599914 BFGS: 35 14:56:24 -16.765613 0.583757 BFGS: 36 14:56:24 -16.778271 0.570638 BFGS: 37 14:56:24 -16.790373 0.561078 BFGS: 38 14:56:24 -16.802278 0.552481 BFGS: 39 14:56:24 -16.814276 0.601814 BFGS: 40 14:56:24 -16.826474 0.643075 BFGS: 41 14:56:25 -16.838900 0.670688 BFGS: 42 14:56:25 -16.851434 0.683599 BFGS: 43 14:56:25 -16.864012 0.680010 BFGS: 44 14:56:25 -16.876585 0.657744 BFGS: 45 14:56:25 -16.889217 0.613317 BFGS: 46 14:56:25 -16.902239 0.542392 BFGS: 47 14:56:25 -16.916579 0.570927 BFGS: 48 14:56:25 -16.933023 0.617865 BFGS: 49 14:56:25 -16.951255 0.635281 BFGS: 50 14:56:25 -16.970066 0.615718 BFGS: 51 14:56:25 -16.987974 0.564002 BFGS: 52 14:56:26 -17.003907 0.488979 BFGS: 53 14:56:26 -17.017481 0.397447 BFGS: 54 14:56:26 -17.028656 0.290255 BFGS: 55 14:56:26 -17.037501 0.201020 BFGS: 56 14:56:26 -17.042340 0.168013 BFGS: 57 14:56:26 -17.047584 0.133443 BFGS: 58 14:56:26 -17.050539 0.150971 BFGS: 59 14:56:26 -17.053434 0.107253 BFGS: 60 14:56:26 -17.055233 0.107875 BFGS: 61 14:56:26 -17.057019 0.097207 BFGS: 62 14:56:26 -17.058798 0.087341 BFGS: 63 14:56:27 -17.060977 0.082127 BFGS: 64 14:56:27 -17.063550 0.098442 BFGS: 65 14:56:27 -17.066533 0.111236 BFGS: 66 14:56:27 -17.069488 0.105054 BFGS: 67 14:56:27 -17.071728 0.102973 BFGS: 68 14:56:27 -17.072918 0.078634 BFGS: 69 14:56:27 -17.073494 0.083200 BFGS: 70 14:56:27 -17.073788 0.080010 BFGS: 71 14:56:27 -17.074033 0.072130 BFGS: 72 14:56:27 -17.074295 0.080981 BFGS: 73 14:56:27 -17.074616 0.080366 BFGS: 74 14:56:27 -17.075000 0.059061 BFGS: 75 14:56:27 -17.075399 0.046306 BFGS: 76 14:56:27 -17.075784 0.051675 BFGS: 77 14:56:27 -17.076167 0.054187 BFGS: 78 14:56:27 -17.076609 0.050781 BFGS: 79 14:56:27 -17.077068 0.041241 BFGS: 80 14:56:28 -17.077479 0.046579 BFGS: 81 14:56:28 -17.077860 0.053691 BFGS: 82 14:56:28 -17.078252 0.057444 BFGS: 83 14:56:28 -17.078625 0.041862 BFGS: 84 14:56:28 -17.078880 0.023939 BFGS: 85 14:56:28 -17.079005 0.022430 BFGS: 86 14:56:28 -17.079071 0.020670 BFGS: 87 14:56:28 -17.079133 0.021285 BFGS: 88 14:56:28 -17.079223 0.020141 BFGS: 89 14:56:28 -17.079360 0.031594 BFGS: 90 14:56:28 -17.079570 0.045335 BFGS: 91 14:56:28 -17.079875 0.053131 BFGS: 92 14:56:28 -17.080265 0.056205 BFGS: 93 14:56:28 -17.080663 0.042331 BFGS: 94 14:56:28 -17.080957 0.036251 BFGS: 95 14:56:28 -17.081154 0.046571 BFGS: 96 14:56:28 -17.081337 0.057952 BFGS: 97 14:56:29 -17.081632 0.072603 BFGS: 98 14:56:29 -17.082298 0.098896 BFGS: 99 14:56:29 -17.083724 0.147307 BFGS: 100 14:56:29 -17.087505 0.185816 BFGS: 101 14:56:29 -17.093871 0.226881 BFGS: 102 14:56:29 -17.105014 0.261802 BFGS: 103 14:56:29 -17.116345 0.317741 BFGS: 104 14:56:29 -17.132851 0.340419 BFGS: 105 14:56:29 -17.148229 0.376378 BFGS: 106 14:56:29 -17.169303 0.495526 BFGS: 107 14:56:29 -17.189706 0.535026 BFGS: 108 14:56:29 -17.204879 0.541110 BFGS: 109 14:56:29 -17.218354 0.536530 BFGS: 110 14:56:29 -17.230762 0.527078 BFGS: 111 14:56:29 -17.242500 0.512975 BFGS: 112 14:56:29 -17.253715 0.495972 BFGS: 113 14:56:29 -17.264576 0.476153 BFGS: 114 14:56:30 -17.275117 0.456777 BFGS: 115 14:56:30 -17.285532 0.449493 BFGS: 116 14:56:30 -17.295610 0.441178 BFGS: 117 14:56:30 -17.305547 0.433214 BFGS: 118 14:56:30 -17.315090 0.424892 BFGS: 119 14:56:30 -17.324622 0.418270 BFGS: 120 14:56:30 -17.333563 0.411332 BFGS: 121 14:56:30 -17.342595 0.407025 BFGS: 122 14:56:30 -17.350802 0.401481 BFGS: 123 14:56:30 -17.359210 0.398257 BFGS: 124 14:56:30 -17.366943 0.393435 BFGS: 125 14:56:30 -17.375037 0.389063 BFGS: 126 14:56:30 -17.382914 0.382967 BFGS: 127 14:56:30 -17.390994 0.373921 BFGS: 128 14:56:30 -17.399970 0.353822 BFGS: 129 14:56:30 -17.408406 0.321616 BFGS: 130 14:56:30 -17.417439 0.282377 BFGS: 131 14:56:31 -17.427694 0.239131 BFGS: 132 14:56:31 -17.436426 0.208282 BFGS: 133 14:56:31 -17.443349 0.188910 BFGS: 134 14:56:31 -17.449755 0.191371 BFGS: 135 14:56:31 -17.455416 0.195923 BFGS: 136 14:56:31 -17.461003 0.200317 BFGS: 137 14:56:31 -17.466378 0.203440 BFGS: 138 14:56:31 -17.471966 0.206025 BFGS: 139 14:56:31 -17.477663 0.224864 BFGS: 140 14:56:31 -17.483781 0.243633 BFGS: 141 14:56:31 -17.490286 0.259388 BFGS: 142 14:56:31 -17.497135 0.272783 BFGS: 143 14:56:31 -17.504382 0.283636 BFGS: 144 14:56:31 -17.511923 0.291912 BFGS: 145 14:56:31 -17.519710 0.297828 BFGS: 146 14:56:31 -17.527710 0.301821 BFGS: 147 14:56:31 -17.535910 0.303396 BFGS: 148 14:56:32 -17.544363 0.302540 BFGS: 149 14:56:32 -17.553025 0.299348 BFGS: 150 14:56:32 -17.561849 0.294165 BFGS: 151 14:56:32 -17.570759 0.287053 BFGS: 152 14:56:32 -17.579806 0.278304 BFGS: 153 14:56:32 -17.588981 0.267362 BFGS: 154 14:56:32 -17.598093 0.254191 BFGS: 155 14:56:32 -17.607247 0.239115 BFGS: 156 14:56:32 -17.616337 0.222126 BFGS: 157 14:56:32 -17.625201 0.203546 BFGS: 158 14:56:32 -17.633691 0.183528 BFGS: 159 14:56:32 -17.641652 0.161964 BFGS: 160 14:56:32 -17.648922 0.139617 BFGS: 161 14:56:32 -17.655396 0.114088 BFGS: 162 14:56:32 -17.660866 0.090801 BFGS: 163 14:56:32 -17.665134 0.054397 BFGS: 164 14:56:32 -17.667364 0.082532 BFGS: 165 14:56:33 -17.668485 0.038864 BFGS: 166 14:56:33 -17.669242 0.036443 BFGS: 167 14:56:33 -17.670030 0.035880 BFGS: 168 14:56:33 -17.670246 0.035373 BFGS: 169 14:56:33 -17.670515 0.035441 BFGS: 170 14:56:33 -17.670929 0.044208 BFGS: 171 14:56:33 -17.671699 0.058603 BFGS: 172 14:56:33 -17.673144 0.076365 BFGS: 173 14:56:33 -17.674809 0.085935 BFGS: 174 14:56:33 -17.676655 0.097818 BFGS: 175 14:56:33 -17.678636 0.100461 BFGS: 176 14:56:33 -17.680688 0.094819 BFGS: 177 14:56:33 -17.682730 0.090329 BFGS: 178 14:56:33 -17.684763 0.080151 BFGS: 179 14:56:33 -17.686626 0.075539 BFGS: 180 14:56:33 -17.688357 0.077888 BFGS: 181 14:56:33 -17.690153 0.078868 BFGS: 182 14:56:34 -17.692544 0.081507 BFGS: 183 14:56:34 -17.694827 0.096018 BFGS: 184 14:56:34 -17.696626 0.105808 BFGS: 185 14:56:34 -17.698159 0.091680 BFGS: 186 14:56:34 -17.699513 0.045092 BFGS: 187 14:56:34 -17.699868 0.037364 BFGS: 188 14:56:34 -17.700058 0.032606 BFGS: 189 14:56:34 -17.700190 0.030323 BFGS: 190 14:56:34 -17.700307 0.027720 BFGS: 191 14:56:34 -17.700487 0.026221 BFGS: 192 14:56:34 -17.700767 0.033569 BFGS: 193 14:56:34 -17.701115 0.036231 BFGS: 194 14:56:34 -17.701576 0.029563 BFGS: 195 14:56:34 -17.701950 0.032617 BFGS: 196 14:56:34 -17.702261 0.033760 BFGS: 197 14:56:34 -17.702636 0.040314 BFGS: 198 14:56:34 -17.703062 0.036841 BFGS: 199 14:56:34 -17.703739 0.042408 BFGS: 200 14:56:35 -17.704319 0.051808 BFGS: 201 14:56:35 -17.705264 0.060600 BFGS: 202 14:56:35 -17.706495 0.066363 BFGS: 203 14:56:35 -17.707994 0.079865 BFGS: 204 14:56:35 -17.709671 0.092802 BFGS: 205 14:56:35 -17.711701 0.106291 BFGS: 206 14:56:35 -17.713995 0.115434 BFGS: 207 14:56:35 -17.716195 0.118916 BFGS: 208 14:56:35 -17.718220 0.117972 BFGS: 209 14:56:35 -17.720122 0.114442 BFGS: 210 14:56:35 -17.721949 0.109683 BFGS: 211 14:56:35 -17.723687 0.103946 BFGS: 212 14:56:35 -17.725303 0.097699 BFGS: 213 14:56:35 -17.726790 0.090781 BFGS: 214 14:56:35 -17.728038 0.083126 BFGS: 215 14:56:35 -17.729093 0.073150 BFGS: 216 14:56:35 -17.730036 0.061365 BFGS: 217 14:56:35 -17.730780 0.050594 BFGS: 218 14:56:35 -17.731415 0.042112 BFGS: 219 14:56:36 -17.731945 0.033477 BFGS: 220 14:56:36 -17.732390 0.027254 BFGS: 221 14:56:36 -17.732758 0.019214 BFGS: 222 14:56:36 -17.733059 0.013353 BFGS: 223 14:56:36 -17.733250 0.009111 BFGS: 224 14:56:36 -17.733302 0.002819 BFGS: 225 14:56:36 -17.733310 0.004843 BFGS: 226 14:56:36 -17.733316 0.003766 BFGS: 227 14:56:36 -17.733319 0.003142 BFGS: 228 14:56:36 -17.733320 0.001722 BFGS: 229 14:56:36 -17.733321 0.000594 BFGS: 230 14:56:36 -17.733321 0.000256 BFGS: 231 14:56:36 -17.733321 0.000107 BFGS: 232 14:56:36 -17.733321 0.000024 BFGS: 233 14:56:36 -17.733321 0.000006 BFGS: 234 14:56:36 -17.733321 0.000002 BFGS: 235 14:56:36 -17.733321 0.000001 BFGS: 236 14:56:37 -17.733321 0.000000 BFGS: 237 14:56:37 -17.733321 0.000000 BFGS: 238 14:56:37 -17.733321 0.000000 BFGS: 239 14:56:37 -17.733321 0.000000 BFGS: 240 14:56:37 -17.733321 0.000000 Minimization converged after 240 steps. Maximum force component: 4.983569500198584e-09 eV/Angstrom Maximum stress component: 1.3489984393958199e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[1.93782485e-33 9.05444376e-01 1.20129020e-33] [2.23723976e-16 4.22830231e-01 5.00000000e-01] [9.78176615e-01 2.04708175e-02 7.41771220e-01] [2.18233854e-02 2.04708175e-02 2.58228780e-01] [6.33810616e-01 2.98315763e-01 8.46331960e-01] [3.66189384e-01 2.98315763e-01 1.53668040e-01] [5.18841614e-01 7.97254026e-01 1.99221234e-01] [4.81158386e-01 7.97254026e-01 8.00778766e-01] [7.86562681e-01 5.93793659e-03 9.79521356e-01] [2.13437319e-01 5.93793659e-03 2.04786442e-02] [6.43863183e-01 5.10724145e-01 3.11605603e-01] [3.56136817e-01 5.10724145e-01 6.88394397e-01]] cellpar = Cell([[7.950893784209413, -7.861504682439946e-18, -0.7486715079431244], [-5.791281193738783e-18, 4.976946751606535, 3.2544128203522065e-17], [-8.593812906886676, 3.5220111626365354e-17, 5.939507252943824]]) forces = [[ 2.43541561e-28 -2.09296240e-10 -1.36858279e-27] [-5.63140541e-27 4.83955172e-09 3.16457056e-26] [ 1.18211649e-09 -7.04705377e-10 1.84646802e-09] [-1.18211649e-09 -7.04705377e-10 -1.84646802e-09] [ 6.25429217e-10 5.92819712e-10 -1.18921161e-09] [-6.25429217e-10 5.92819712e-10 1.18921161e-09] [ 2.03249451e-09 -3.23634883e-09 2.70726964e-09] [-2.03249451e-09 -3.23634883e-09 -2.70726964e-09] [ 2.59736982e-09 1.21897930e-10 4.98356950e-09] [-2.59736982e-09 1.21897930e-10 -4.98356950e-09] [-5.28738236e-10 9.11208687e-10 -1.95077262e-09] [ 5.28738236e-10 9.11208687e-10 1.95077262e-09]] stress = [ 2.73363966e-11 1.34899844e-10 4.33727910e-11 6.67460571e-27 -9.61578263e-12 -1.50536860e-27] energy per atom = -1.4777767454917763 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0