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 15:54:57 -15.364254 2.560929 BFGS: 1 15:54:57 -15.653669 2.122429 BFGS: 2 15:54:57 -15.926622 1.450804 BFGS: 3 15:54:57 -16.072459 0.758300 BFGS: 4 15:54:57 -16.121922 0.528610 BFGS: 5 15:54:57 -16.143149 0.499389 BFGS: 6 15:54:57 -16.194801 0.379240 BFGS: 7 15:54:57 -16.209006 0.375468 BFGS: 8 15:54:57 -16.229854 0.362074 BFGS: 9 15:54:57 -16.251946 0.458104 BFGS: 10 15:54:57 -16.276878 0.488703 BFGS: 11 15:54:57 -16.303102 0.452852 BFGS: 12 15:54:58 -16.329783 0.475827 BFGS: 13 15:54:58 -16.355669 0.496231 BFGS: 14 15:54:58 -16.379887 0.494798 BFGS: 15 15:54:58 -16.402276 0.480982 BFGS: 16 15:54:58 -16.423042 0.463075 BFGS: 17 15:54:58 -16.442630 0.446452 BFGS: 18 15:54:58 -16.461510 0.433897 BFGS: 19 15:54:58 -16.480034 0.427390 BFGS: 20 15:54:58 -16.498482 0.426617 BFGS: 21 15:54:58 -16.517017 0.430746 BFGS: 22 15:54:58 -16.535762 0.464627 BFGS: 23 15:54:58 -16.554751 0.501031 BFGS: 24 15:54:58 -16.573873 0.534555 BFGS: 25 15:54:58 -16.593015 0.564615 BFGS: 26 15:54:59 -16.612161 0.590658 BFGS: 27 15:54:59 -16.631228 0.612028 BFGS: 28 15:54:59 -16.650149 0.628093 BFGS: 29 15:54:59 -16.668803 0.638222 BFGS: 30 15:54:59 -16.687008 0.641971 BFGS: 31 15:54:59 -16.704612 0.639569 BFGS: 32 15:54:59 -16.721403 0.630981 BFGS: 33 15:54:59 -16.737231 0.616666 BFGS: 34 15:54:59 -16.751990 0.599914 BFGS: 35 15:54:59 -16.765613 0.583757 BFGS: 36 15:54:59 -16.778271 0.570638 BFGS: 37 15:54:59 -16.790373 0.561078 BFGS: 38 15:54:59 -16.802278 0.552481 BFGS: 39 15:54:59 -16.814276 0.601814 BFGS: 40 15:54:59 -16.826474 0.643075 BFGS: 41 15:54:59 -16.838900 0.670688 BFGS: 42 15:54:59 -16.851434 0.683599 BFGS: 43 15:54:59 -16.864012 0.680010 BFGS: 44 15:55:00 -16.876585 0.657744 BFGS: 45 15:55:00 -16.889217 0.613317 BFGS: 46 15:55:00 -16.902239 0.542392 BFGS: 47 15:55:00 -16.916579 0.570927 BFGS: 48 15:55:00 -16.933023 0.617865 BFGS: 49 15:55:00 -16.951255 0.635281 BFGS: 50 15:55:00 -16.970066 0.615718 BFGS: 51 15:55:00 -16.987974 0.564002 BFGS: 52 15:55:00 -17.003907 0.488979 BFGS: 53 15:55:00 -17.017481 0.397447 BFGS: 54 15:55:00 -17.028656 0.290255 BFGS: 55 15:55:01 -17.037501 0.201020 BFGS: 56 15:55:01 -17.042340 0.168013 BFGS: 57 15:55:01 -17.047584 0.133443 BFGS: 58 15:55:02 -17.050539 0.150971 BFGS: 59 15:55:02 -17.053434 0.107253 BFGS: 60 15:55:02 -17.055233 0.107875 BFGS: 61 15:55:02 -17.057019 0.097207 BFGS: 62 15:55:02 -17.058798 0.087341 BFGS: 63 15:55:02 -17.060977 0.082127 BFGS: 64 15:55:02 -17.063550 0.098442 BFGS: 65 15:55:02 -17.066533 0.111236 BFGS: 66 15:55:03 -17.069488 0.105054 BFGS: 67 15:55:03 -17.071728 0.102973 BFGS: 68 15:55:03 -17.072918 0.078634 BFGS: 69 15:55:03 -17.073494 0.083200 BFGS: 70 15:55:03 -17.073788 0.080010 BFGS: 71 15:55:03 -17.074033 0.072130 BFGS: 72 15:55:03 -17.074295 0.080981 BFGS: 73 15:55:03 -17.074616 0.080366 BFGS: 74 15:55:03 -17.075000 0.059061 BFGS: 75 15:55:03 -17.075399 0.046306 BFGS: 76 15:55:03 -17.075784 0.051675 BFGS: 77 15:55:03 -17.076167 0.054187 BFGS: 78 15:55:03 -17.076609 0.050781 BFGS: 79 15:55:03 -17.077068 0.041241 BFGS: 80 15:55:03 -17.077479 0.046579 BFGS: 81 15:55:03 -17.077860 0.053691 BFGS: 82 15:55:04 -17.078252 0.057444 BFGS: 83 15:55:04 -17.078625 0.041862 BFGS: 84 15:55:04 -17.078880 0.023939 BFGS: 85 15:55:04 -17.079005 0.022430 BFGS: 86 15:55:04 -17.079071 0.020670 BFGS: 87 15:55:04 -17.079133 0.021285 BFGS: 88 15:55:04 -17.079223 0.020141 BFGS: 89 15:55:04 -17.079360 0.031594 BFGS: 90 15:55:04 -17.079570 0.045335 BFGS: 91 15:55:04 -17.079875 0.053131 BFGS: 92 15:55:04 -17.080265 0.056205 BFGS: 93 15:55:04 -17.080663 0.042331 BFGS: 94 15:55:05 -17.080957 0.036251 BFGS: 95 15:55:05 -17.081154 0.046571 BFGS: 96 15:55:05 -17.081337 0.057952 BFGS: 97 15:55:05 -17.081632 0.072603 BFGS: 98 15:55:05 -17.082298 0.098896 BFGS: 99 15:55:05 -17.083724 0.147307 BFGS: 100 15:55:05 -17.087505 0.185816 BFGS: 101 15:55:05 -17.093871 0.226881 BFGS: 102 15:55:05 -17.105014 0.261802 BFGS: 103 15:55:05 -17.116345 0.317741 BFGS: 104 15:55:05 -17.132851 0.340419 BFGS: 105 15:55:05 -17.148229 0.376378 BFGS: 106 15:55:05 -17.169303 0.495525 BFGS: 107 15:55:05 -17.189705 0.535026 BFGS: 108 15:55:05 -17.204879 0.541110 BFGS: 109 15:55:05 -17.218354 0.536530 BFGS: 110 15:55:05 -17.230762 0.527079 BFGS: 111 15:55:05 -17.242500 0.512975 BFGS: 112 15:55:05 -17.253715 0.495973 BFGS: 113 15:55:05 -17.264576 0.476154 BFGS: 114 15:55:05 -17.275117 0.456778 BFGS: 115 15:55:05 -17.285531 0.449493 BFGS: 116 15:55:05 -17.295610 0.441178 BFGS: 117 15:55:05 -17.305547 0.433214 BFGS: 118 15:55:06 -17.315090 0.424892 BFGS: 119 15:55:06 -17.324621 0.418270 BFGS: 120 15:55:06 -17.333563 0.411333 BFGS: 121 15:55:06 -17.342595 0.407025 BFGS: 122 15:55:06 -17.350801 0.401481 BFGS: 123 15:55:06 -17.359210 0.398257 BFGS: 124 15:55:06 -17.366943 0.393435 BFGS: 125 15:55:06 -17.375037 0.389063 BFGS: 126 15:55:06 -17.382913 0.382967 BFGS: 127 15:55:06 -17.390994 0.373921 BFGS: 128 15:55:06 -17.399970 0.353822 BFGS: 129 15:55:06 -17.408406 0.321616 BFGS: 130 15:55:06 -17.417439 0.282377 BFGS: 131 15:55:06 -17.427694 0.239131 BFGS: 132 15:55:06 -17.436426 0.208282 BFGS: 133 15:55:06 -17.443349 0.188911 BFGS: 134 15:55:07 -17.449755 0.191371 BFGS: 135 15:55:07 -17.455416 0.195923 BFGS: 136 15:55:07 -17.461003 0.200317 BFGS: 137 15:55:07 -17.466378 0.203440 BFGS: 138 15:55:07 -17.471966 0.206025 BFGS: 139 15:55:07 -17.477663 0.224864 BFGS: 140 15:55:07 -17.483781 0.243633 BFGS: 141 15:55:07 -17.490286 0.259388 BFGS: 142 15:55:07 -17.497135 0.272783 BFGS: 143 15:55:07 -17.504382 0.283636 BFGS: 144 15:55:08 -17.511923 0.291912 BFGS: 145 15:55:08 -17.519710 0.297828 BFGS: 146 15:55:08 -17.527710 0.301821 BFGS: 147 15:55:08 -17.535910 0.303396 BFGS: 148 15:55:08 -17.544363 0.302540 BFGS: 149 15:55:08 -17.553025 0.299348 BFGS: 150 15:55:08 -17.561849 0.294165 BFGS: 151 15:55:08 -17.570759 0.287053 BFGS: 152 15:55:08 -17.579806 0.278304 BFGS: 153 15:55:08 -17.588981 0.267362 BFGS: 154 15:55:08 -17.598093 0.254191 BFGS: 155 15:55:09 -17.607247 0.239115 BFGS: 156 15:55:09 -17.616337 0.222126 BFGS: 157 15:55:09 -17.625201 0.203546 BFGS: 158 15:55:09 -17.633691 0.183528 BFGS: 159 15:55:09 -17.641652 0.161965 BFGS: 160 15:55:09 -17.648922 0.139617 BFGS: 161 15:55:09 -17.655396 0.114088 BFGS: 162 15:55:09 -17.660866 0.090801 BFGS: 163 15:55:09 -17.665134 0.054396 BFGS: 164 15:55:10 -17.667364 0.082532 BFGS: 165 15:55:10 -17.668485 0.038864 BFGS: 166 15:55:10 -17.669242 0.036443 BFGS: 167 15:55:10 -17.670030 0.035880 BFGS: 168 15:55:10 -17.670246 0.035373 BFGS: 169 15:55:10 -17.670515 0.035441 BFGS: 170 15:55:10 -17.670929 0.044208 BFGS: 171 15:55:10 -17.671699 0.058603 BFGS: 172 15:55:10 -17.673144 0.076365 BFGS: 173 15:55:10 -17.674809 0.085935 BFGS: 174 15:55:11 -17.676655 0.097818 BFGS: 175 15:55:11 -17.678636 0.100461 BFGS: 176 15:55:11 -17.680688 0.094819 BFGS: 177 15:55:11 -17.682730 0.090329 BFGS: 178 15:55:11 -17.684763 0.080151 BFGS: 179 15:55:11 -17.686626 0.075539 BFGS: 180 15:55:11 -17.688357 0.077889 BFGS: 181 15:55:11 -17.690153 0.078868 BFGS: 182 15:55:11 -17.692544 0.081508 BFGS: 183 15:55:12 -17.694827 0.096018 BFGS: 184 15:55:12 -17.696626 0.105809 BFGS: 185 15:55:12 -17.698159 0.091680 BFGS: 186 15:55:12 -17.699513 0.045091 BFGS: 187 15:55:12 -17.699868 0.037364 BFGS: 188 15:55:12 -17.700058 0.032606 BFGS: 189 15:55:12 -17.700190 0.030323 BFGS: 190 15:55:12 -17.700307 0.027720 BFGS: 191 15:55:13 -17.700487 0.026221 BFGS: 192 15:55:13 -17.700767 0.033569 BFGS: 193 15:55:13 -17.701115 0.036231 BFGS: 194 15:55:13 -17.701576 0.029563 BFGS: 195 15:55:13 -17.701950 0.032617 BFGS: 196 15:55:13 -17.702261 0.033760 BFGS: 197 15:55:13 -17.702636 0.040313 BFGS: 198 15:55:13 -17.703062 0.036840 BFGS: 199 15:55:13 -17.703739 0.042408 BFGS: 200 15:55:13 -17.704319 0.051808 BFGS: 201 15:55:13 -17.705264 0.060599 BFGS: 202 15:55:13 -17.706495 0.066362 BFGS: 203 15:55:14 -17.707994 0.079866 BFGS: 204 15:55:14 -17.709671 0.092803 BFGS: 205 15:55:14 -17.711701 0.106292 BFGS: 206 15:55:14 -17.713995 0.115435 BFGS: 207 15:55:15 -17.716195 0.118916 BFGS: 208 15:55:15 -17.718220 0.117972 BFGS: 209 15:55:15 -17.720122 0.114441 BFGS: 210 15:55:15 -17.721949 0.109683 BFGS: 211 15:55:15 -17.723687 0.103945 BFGS: 212 15:55:16 -17.725303 0.097699 BFGS: 213 15:55:16 -17.726790 0.090780 BFGS: 214 15:55:16 -17.728038 0.083125 BFGS: 215 15:55:16 -17.729093 0.073149 BFGS: 216 15:55:16 -17.730036 0.061364 BFGS: 217 15:55:16 -17.730780 0.050593 BFGS: 218 15:55:17 -17.731415 0.042112 BFGS: 219 15:55:17 -17.731945 0.033476 BFGS: 220 15:55:17 -17.732390 0.027254 BFGS: 221 15:55:17 -17.732759 0.019217 BFGS: 222 15:55:17 -17.733059 0.013353 BFGS: 223 15:55:17 -17.733250 0.009112 BFGS: 224 15:55:17 -17.733302 0.002819 BFGS: 225 15:55:17 -17.733310 0.004843 BFGS: 226 15:55:17 -17.733316 0.003766 BFGS: 227 15:55:17 -17.733319 0.003142 BFGS: 228 15:55:18 -17.733320 0.001722 BFGS: 229 15:55:18 -17.733321 0.000594 BFGS: 230 15:55:18 -17.733321 0.000256 BFGS: 231 15:55:18 -17.733321 0.000107 BFGS: 232 15:55:18 -17.733321 0.000024 BFGS: 233 15:55:18 -17.733321 0.000006 BFGS: 234 15:55:18 -17.733321 0.000002 BFGS: 235 15:55:18 -17.733321 0.000001 BFGS: 236 15:55:18 -17.733321 0.000000 BFGS: 237 15:55:18 -17.733321 0.000000 BFGS: 238 15:55:18 -17.733321 0.000000 BFGS: 239 15:55:18 -17.733321 0.000000 BFGS: 240 15:55:18 -17.733321 0.000000 Minimization converged after 240 steps. Maximum force component: 4.97868943637905e-09 eV/Angstrom Maximum stress component: 1.3478913069833145e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0.90544438 0. ] [1. 0.42283023 0.5 ] [0.97817661 0.02047082 0.74177122] [0.02182339 0.02047082 0.25822878] [0.63381062 0.29831576 0.84633196] [0.36618938 0.29831576 0.15366804] [0.51884161 0.79725403 0.19922123] [0.48115839 0.79725403 0.80077877] [0.78656268 0.00593794 0.97952136] [0.21343732 0.00593794 0.02047864] [0.64386318 0.51072414 0.3116056 ] [0.35613682 0.51072414 0.6883944 ]] cellpar = Cell([[7.950893784198095, -1.2185640747018761e-17, -0.748671508021417], [-6.589160439775674e-18, 4.976946751605456, 1.8247183072796522e-17], [-8.593812906822079, 2.819473068846154e-17, 5.939507253028663]]) forces = [[ 2.74401591e-28 -2.07261930e-10 -7.59892875e-28] [-6.40291939e-27 4.83627454e-09 1.77314308e-26] [ 1.17965702e-09 -7.03652608e-10 1.84629849e-09] [-1.17965702e-09 -7.03652608e-10 -1.84629849e-09] [ 6.24487860e-10 5.92632369e-10 -1.18684402e-09] [-6.24487860e-10 5.92632369e-10 1.18684402e-09] [ 2.03290817e-09 -3.23390341e-09 2.70514350e-09] [-2.03290817e-09 -3.23390341e-09 -2.70514350e-09] [ 2.59598511e-09 1.21014289e-10 4.97868944e-09] [-2.59598511e-09 1.21014289e-10 -4.97868944e-09] [-5.29738098e-10 9.09402935e-10 -1.94931713e-09] [ 5.29738098e-10 9.09402935e-10 1.94931713e-09]] stress = [ 2.72710103e-11 1.34789131e-10 4.33354083e-11 -3.00057546e-26 -9.66087934e-12 -1.21864972e-29] energy per atom = -1.4777767454917772 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0