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 02:22:47 -15.364254 2.5609 BFGS: 1 02:22:47 -15.653669 2.1224 BFGS: 2 02:22:47 -15.926622 1.4508 BFGS: 3 02:22:47 -16.072459 0.7583 BFGS: 4 02:22:47 -16.121922 0.5286 BFGS: 5 02:22:47 -16.143149 0.4994 BFGS: 6 02:22:47 -16.194801 0.3792 BFGS: 7 02:22:47 -16.209006 0.3755 BFGS: 8 02:22:47 -16.229854 0.3621 BFGS: 9 02:22:47 -16.251946 0.4581 BFGS: 10 02:22:47 -16.276878 0.4887 BFGS: 11 02:22:47 -16.303102 0.4529 BFGS: 12 02:22:47 -16.329783 0.4758 BFGS: 13 02:22:47 -16.355669 0.4962 BFGS: 14 02:22:47 -16.379887 0.4948 BFGS: 15 02:22:47 -16.402276 0.4810 BFGS: 16 02:22:47 -16.423042 0.4631 BFGS: 17 02:22:47 -16.442630 0.4465 BFGS: 18 02:22:47 -16.461510 0.4339 BFGS: 19 02:22:47 -16.480034 0.4274 BFGS: 20 02:22:47 -16.498482 0.4266 BFGS: 21 02:22:47 -16.517017 0.4307 BFGS: 22 02:22:47 -16.535762 0.4646 BFGS: 23 02:22:47 -16.554751 0.5010 BFGS: 24 02:22:47 -16.573873 0.5346 BFGS: 25 02:22:47 -16.593015 0.5646 BFGS: 26 02:22:47 -16.612161 0.5907 BFGS: 27 02:22:47 -16.631228 0.6120 BFGS: 28 02:22:47 -16.650149 0.6281 BFGS: 29 02:22:47 -16.668803 0.6382 BFGS: 30 02:22:47 -16.687008 0.6420 BFGS: 31 02:22:47 -16.704612 0.6396 BFGS: 32 02:22:47 -16.721403 0.6310 BFGS: 33 02:22:47 -16.737231 0.6167 BFGS: 34 02:22:47 -16.751990 0.5999 BFGS: 35 02:22:47 -16.765613 0.5838 BFGS: 36 02:22:47 -16.778271 0.5706 BFGS: 37 02:22:47 -16.790373 0.5611 BFGS: 38 02:22:47 -16.802278 0.5525 BFGS: 39 02:22:47 -16.814276 0.6018 BFGS: 40 02:22:47 -16.826474 0.6431 BFGS: 41 02:22:47 -16.838900 0.6707 BFGS: 42 02:22:47 -16.851434 0.6836 BFGS: 43 02:22:47 -16.864012 0.6800 BFGS: 44 02:22:47 -16.876585 0.6577 BFGS: 45 02:22:47 -16.889217 0.6133 BFGS: 46 02:22:47 -16.902239 0.5424 BFGS: 47 02:22:47 -16.916579 0.5709 BFGS: 48 02:22:47 -16.933023 0.6179 BFGS: 49 02:22:47 -16.951255 0.6353 BFGS: 50 02:22:47 -16.970066 0.6157 BFGS: 51 02:22:47 -16.987974 0.5640 BFGS: 52 02:22:47 -17.003907 0.4890 BFGS: 53 02:22:47 -17.017481 0.3974 BFGS: 54 02:22:47 -17.028656 0.2903 BFGS: 55 02:22:47 -17.037501 0.2010 BFGS: 56 02:22:47 -17.042340 0.1680 BFGS: 57 02:22:47 -17.047584 0.1334 BFGS: 58 02:22:47 -17.050539 0.1510 BFGS: 59 02:22:47 -17.053434 0.1073 BFGS: 60 02:22:47 -17.055233 0.1079 BFGS: 61 02:22:47 -17.057019 0.0972 BFGS: 62 02:22:47 -17.058798 0.0873 BFGS: 63 02:22:47 -17.060977 0.0821 BFGS: 64 02:22:47 -17.063550 0.0984 BFGS: 65 02:22:47 -17.066533 0.1112 BFGS: 66 02:22:47 -17.069488 0.1051 BFGS: 67 02:22:47 -17.071728 0.1030 BFGS: 68 02:22:47 -17.072918 0.0786 BFGS: 69 02:22:47 -17.073494 0.0832 BFGS: 70 02:22:48 -17.073788 0.0800 BFGS: 71 02:22:48 -17.074033 0.0721 BFGS: 72 02:22:48 -17.074295 0.0810 BFGS: 73 02:22:48 -17.074616 0.0804 BFGS: 74 02:22:48 -17.075000 0.0591 BFGS: 75 02:22:48 -17.075399 0.0463 BFGS: 76 02:22:48 -17.075784 0.0517 BFGS: 77 02:22:48 -17.076167 0.0542 BFGS: 78 02:22:48 -17.076609 0.0508 BFGS: 79 02:22:48 -17.077068 0.0412 BFGS: 80 02:22:48 -17.077479 0.0466 BFGS: 81 02:22:48 -17.077860 0.0537 BFGS: 82 02:22:48 -17.078252 0.0574 BFGS: 83 02:22:48 -17.078625 0.0419 BFGS: 84 02:22:48 -17.078880 0.0239 BFGS: 85 02:22:48 -17.079005 0.0224 BFGS: 86 02:22:48 -17.079071 0.0207 BFGS: 87 02:22:48 -17.079133 0.0213 BFGS: 88 02:22:48 -17.079223 0.0201 BFGS: 89 02:22:48 -17.079360 0.0316 BFGS: 90 02:22:48 -17.079570 0.0453 BFGS: 91 02:22:48 -17.079875 0.0531 BFGS: 92 02:22:48 -17.080265 0.0562 BFGS: 93 02:22:48 -17.080663 0.0423 BFGS: 94 02:22:48 -17.080957 0.0363 BFGS: 95 02:22:48 -17.081154 0.0466 BFGS: 96 02:22:48 -17.081337 0.0580 BFGS: 97 02:22:48 -17.081632 0.0726 BFGS: 98 02:22:48 -17.082298 0.0989 BFGS: 99 02:22:48 -17.083724 0.1473 BFGS: 100 02:22:48 -17.087505 0.1858 BFGS: 101 02:22:48 -17.093871 0.2269 BFGS: 102 02:22:48 -17.105014 0.2618 BFGS: 103 02:22:48 -17.116345 0.3177 BFGS: 104 02:22:48 -17.132851 0.3404 BFGS: 105 02:22:48 -17.148229 0.3764 BFGS: 106 02:22:48 -17.169303 0.4955 BFGS: 107 02:22:48 -17.189706 0.5350 BFGS: 108 02:22:48 -17.204879 0.5411 BFGS: 109 02:22:48 -17.218354 0.5365 BFGS: 110 02:22:48 -17.230762 0.5271 BFGS: 111 02:22:48 -17.242500 0.5130 BFGS: 112 02:22:48 -17.253715 0.4960 BFGS: 113 02:22:48 -17.264576 0.4762 BFGS: 114 02:22:48 -17.275117 0.4568 BFGS: 115 02:22:48 -17.285532 0.4495 BFGS: 116 02:22:48 -17.295610 0.4412 BFGS: 117 02:22:48 -17.305547 0.4332 BFGS: 118 02:22:48 -17.315090 0.4249 BFGS: 119 02:22:48 -17.324622 0.4183 BFGS: 120 02:22:48 -17.333563 0.4113 BFGS: 121 02:22:48 -17.342595 0.4070 BFGS: 122 02:22:48 -17.350802 0.4015 BFGS: 123 02:22:48 -17.359210 0.3983 BFGS: 124 02:22:48 -17.366943 0.3934 BFGS: 125 02:22:48 -17.375037 0.3891 BFGS: 126 02:22:48 -17.382914 0.3830 BFGS: 127 02:22:48 -17.390994 0.3739 BFGS: 128 02:22:48 -17.399970 0.3538 BFGS: 129 02:22:48 -17.408406 0.3216 BFGS: 130 02:22:48 -17.417439 0.2824 BFGS: 131 02:22:48 -17.427694 0.2391 BFGS: 132 02:22:48 -17.436426 0.2083 BFGS: 133 02:22:48 -17.443349 0.1889 BFGS: 134 02:22:48 -17.449755 0.1914 BFGS: 135 02:22:48 -17.455416 0.1959 BFGS: 136 02:22:48 -17.461003 0.2003 BFGS: 137 02:22:48 -17.466378 0.2034 BFGS: 138 02:22:48 -17.471966 0.2060 BFGS: 139 02:22:48 -17.477663 0.2249 BFGS: 140 02:22:48 -17.483781 0.2436 BFGS: 141 02:22:48 -17.490286 0.2594 BFGS: 142 02:22:48 -17.497135 0.2728 BFGS: 143 02:22:48 -17.504382 0.2836 BFGS: 144 02:22:48 -17.511923 0.2919 BFGS: 145 02:22:48 -17.519710 0.2978 BFGS: 146 02:22:48 -17.527710 0.3018 BFGS: 147 02:22:48 -17.535910 0.3034 BFGS: 148 02:22:48 -17.544363 0.3025 BFGS: 149 02:22:48 -17.553025 0.2993 BFGS: 150 02:22:48 -17.561849 0.2942 BFGS: 151 02:22:48 -17.570759 0.2871 BFGS: 152 02:22:48 -17.579806 0.2783 BFGS: 153 02:22:48 -17.588981 0.2674 BFGS: 154 02:22:48 -17.598093 0.2542 BFGS: 155 02:22:48 -17.607247 0.2391 BFGS: 156 02:22:48 -17.616337 0.2221 BFGS: 157 02:22:48 -17.625201 0.2035 BFGS: 158 02:22:48 -17.633691 0.1835 BFGS: 159 02:22:48 -17.641652 0.1620 BFGS: 160 02:22:48 -17.648922 0.1396 BFGS: 161 02:22:48 -17.655396 0.1141 BFGS: 162 02:22:48 -17.660866 0.0908 BFGS: 163 02:22:48 -17.665134 0.0544 BFGS: 164 02:22:48 -17.667364 0.0825 BFGS: 165 02:22:48 -17.668485 0.0389 BFGS: 166 02:22:48 -17.669242 0.0364 BFGS: 167 02:22:48 -17.670030 0.0359 BFGS: 168 02:22:48 -17.670246 0.0354 BFGS: 169 02:22:48 -17.670515 0.0354 BFGS: 170 02:22:48 -17.670929 0.0442 BFGS: 171 02:22:48 -17.671699 0.0586 BFGS: 172 02:22:48 -17.673144 0.0764 BFGS: 173 02:22:48 -17.674809 0.0859 BFGS: 174 02:22:48 -17.676655 0.0978 BFGS: 175 02:22:48 -17.678636 0.1005 BFGS: 176 02:22:48 -17.680688 0.0948 BFGS: 177 02:22:48 -17.682730 0.0903 BFGS: 178 02:22:48 -17.684763 0.0802 BFGS: 179 02:22:48 -17.686626 0.0755 BFGS: 180 02:22:48 -17.688357 0.0779 BFGS: 181 02:22:48 -17.690153 0.0789 BFGS: 182 02:22:48 -17.692544 0.0815 BFGS: 183 02:22:48 -17.694827 0.0960 BFGS: 184 02:22:48 -17.696626 0.1058 BFGS: 185 02:22:48 -17.698159 0.0917 BFGS: 186 02:22:48 -17.699513 0.0451 BFGS: 187 02:22:48 -17.699868 0.0374 BFGS: 188 02:22:48 -17.700058 0.0326 BFGS: 189 02:22:48 -17.700190 0.0303 BFGS: 190 02:22:48 -17.700307 0.0277 BFGS: 191 02:22:48 -17.700487 0.0262 BFGS: 192 02:22:48 -17.700767 0.0336 BFGS: 193 02:22:48 -17.701115 0.0362 BFGS: 194 02:22:48 -17.701576 0.0296 BFGS: 195 02:22:48 -17.701950 0.0326 BFGS: 196 02:22:48 -17.702261 0.0338 BFGS: 197 02:22:48 -17.702636 0.0403 BFGS: 198 02:22:48 -17.703062 0.0368 BFGS: 199 02:22:48 -17.703739 0.0424 BFGS: 200 02:22:48 -17.704319 0.0518 BFGS: 201 02:22:48 -17.705264 0.0606 BFGS: 202 02:22:48 -17.706495 0.0664 BFGS: 203 02:22:48 -17.707994 0.0799 BFGS: 204 02:22:48 -17.709671 0.0928 BFGS: 205 02:22:48 -17.711701 0.1063 BFGS: 206 02:22:48 -17.713995 0.1154 BFGS: 207 02:22:48 -17.716195 0.1189 BFGS: 208 02:22:48 -17.718220 0.1180 BFGS: 209 02:22:48 -17.720122 0.1144 BFGS: 210 02:22:48 -17.721949 0.1097 BFGS: 211 02:22:48 -17.723687 0.1039 BFGS: 212 02:22:48 -17.725303 0.0977 BFGS: 213 02:22:48 -17.726790 0.0908 BFGS: 214 02:22:48 -17.728038 0.0831 BFGS: 215 02:22:48 -17.729093 0.0732 BFGS: 216 02:22:48 -17.730036 0.0614 BFGS: 217 02:22:48 -17.730780 0.0506 BFGS: 218 02:22:48 -17.731415 0.0421 BFGS: 219 02:22:48 -17.731945 0.0335 BFGS: 220 02:22:48 -17.732390 0.0273 BFGS: 221 02:22:48 -17.732758 0.0192 BFGS: 222 02:22:48 -17.733059 0.0134 BFGS: 223 02:22:48 -17.733250 0.0091 BFGS: 224 02:22:48 -17.733302 0.0028 BFGS: 225 02:22:48 -17.733310 0.0048 BFGS: 226 02:22:48 -17.733316 0.0038 BFGS: 227 02:22:48 -17.733319 0.0031 BFGS: 228 02:22:48 -17.733320 0.0017 BFGS: 229 02:22:48 -17.733321 0.0006 BFGS: 230 02:22:48 -17.733321 0.0003 BFGS: 231 02:22:48 -17.733321 0.0001 BFGS: 232 02:22:48 -17.733321 0.0000 BFGS: 233 02:22:48 -17.733321 0.0000 BFGS: 234 02:22:48 -17.733321 0.0000 BFGS: 235 02:22:48 -17.733321 0.0000 BFGS: 236 02:22:48 -17.733321 0.0000 BFGS: 237 02:22:48 -17.733321 0.0000 BFGS: 238 02:22:48 -17.733321 0.0000 BFGS: 239 02:22:48 -17.733321 0.0000 BFGS: 240 02:22:48 -17.733321 0.0000 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