element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP12_1_8a_4a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.8148', '1.0090554', '1.2337792', '90.6769', '93.4213', '104.9604', '0.83444658', '0.74316558', '0.34789913', '0.31031066', '0.56129773', '0.4409883', '0.2622917', '0.99750129', '0.65820089', '0.99658833', '0.21559092', '0.17096706', '0.70388831', '0.8997527', '0.88210274', '0.49799755', '0.35970518', '0.017010708', '0.18151059', '0.74077863', '0.040367867', '0.83099114', '0.40874711', '0.68029927', '0.92167637', '0.88407129', '0.10373225', '0.054298238', '0.67769524', '0.55407388', '0.27578218', '0.47620465', '0.16974965', '0.57041835', '0.17076969', '0.80067824'] Parameter values for parameter set 1: ['5.8657', '1.2285831', '0.88604941', '90.2824', '90.3358', '89.1585', '0.41459729', '0.0082198577', '0.029490745', '0.58625089', '0.9918205', '0.50884854', '0.012148495', '0.77078629', '0.28170374', '0.98828716', '0.22919128', '0.78031836', '0.20125141', '0.28788392', '0.28417671', '0.79932241', '0.71162227', '0.78413436', '0.20658201', '0.70532472', '0.78417706', '0.79242869', '0.29549605', '0.27851723', '0.99595039', '0.34010478', '0.50398068', '0.0044277995', '0.65861506', '0.0050105426', '0.0019353736', '0.66366922', '0.56105863', '0.99681808', '0.33726605', '0.060483403'] Parameter values for parameter set 2: ['5.1347', '0.82078797', '1.4132666', '85.4688', '90.8162', '94.3029', '0.26152311', '0.036363248', '0.47375313', '0.31276043', '0.7767732', '0.35014332', '0.91432073', '0.44746606', '0.523864', '0.48075394', '0.4523015', '0.75993705', '0.72084256', '0.97188126', '0.73971897', '0.69888876', '0.71358261', '0.064416172', '0.076492034', '0.34730142', '0.1688373', '0.21668388', '0.85548518', '0.93675313', '0.9768157', '0.5784031', '0.99226111', '0.50670267', '0.76834979', '0.87917566', '0.15030203', '0.39754504', '0.38406876', '0.78917417', '0.35432758', '0.72707139'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.83444658 0.74316558 0.34789913] [0.31031066 0.56129773 0.4409883 ] [0.2622917 0.99750129 0.65820089] [0.99658833 0.21559092 0.17096706] [0.70388831 0.8997527 0.88210274] [0.49799755 0.35970518 0.01701071] [0.18151059 0.74077863 0.04036787] [0.83099114 0.40874711 0.68029927] [0.92167637 0.88407129 0.10373225] [0.05429824 0.67769524 0.55407388] [0.27578218 0.47620465 0.16974965] [0.57041835 0.17076969 0.80067824]] spacegroup = 1 cell = [[4.8148, 0, 0], [-1.2542026807833, 4.6937219981073, 0], [-0.35450804425506, -0.16736884359099, 5.9274500315695]] ========================================= Step Time Energy fmax BFGS: 0 13:46:27 -16.522155 1.6348 BFGS: 1 13:46:27 -16.661345 1.3344 BFGS: 2 13:46:27 -16.843956 0.7508 BFGS: 3 13:46:27 -16.904478 0.4877 BFGS: 4 13:46:27 -16.920830 0.3831 BFGS: 5 13:46:27 -16.962607 0.2944 BFGS: 6 13:46:27 -16.973361 0.3020 BFGS: 7 13:46:27 -16.987525 0.3186 BFGS: 8 13:46:27 -17.007888 0.3544 BFGS: 9 13:46:27 -17.028363 0.3469 BFGS: 10 13:46:27 -17.041982 0.2645 BFGS: 11 13:46:27 -17.048601 0.1880 BFGS: 12 13:46:27 -17.054925 0.1972 BFGS: 13 13:46:27 -17.062830 0.1903 BFGS: 14 13:46:27 -17.068876 0.1816 BFGS: 15 13:46:27 -17.073379 0.1676 BFGS: 16 13:46:27 -17.078316 0.1776 BFGS: 17 13:46:27 -17.084150 0.1747 BFGS: 18 13:46:27 -17.089801 0.1631 BFGS: 19 13:46:27 -17.094399 0.1716 BFGS: 20 13:46:27 -17.098299 0.1660 BFGS: 21 13:46:27 -17.102479 0.1637 BFGS: 22 13:46:27 -17.107295 0.1493 BFGS: 23 13:46:27 -17.111294 0.1404 BFGS: 24 13:46:27 -17.114086 0.1203 BFGS: 25 13:46:27 -17.116803 0.1412 BFGS: 26 13:46:27 -17.120430 0.1545 BFGS: 27 13:46:27 -17.125029 0.2228 BFGS: 28 13:46:27 -17.130135 0.2814 BFGS: 29 13:46:27 -17.136575 0.3381 BFGS: 30 13:46:27 -17.147125 0.4213 BFGS: 31 13:46:27 -17.161936 0.4955 BFGS: 32 13:46:27 -17.180563 0.5017 BFGS: 33 13:46:27 -17.204404 0.5346 BFGS: 34 13:46:27 -17.225139 0.4688 BFGS: 35 13:46:27 -17.243907 0.4294 BFGS: 36 13:46:27 -17.260313 0.3754 BFGS: 37 13:46:27 -17.279360 0.3319 BFGS: 38 13:46:27 -17.296092 0.2685 BFGS: 39 13:46:27 -17.312047 0.2640 BFGS: 40 13:46:27 -17.323095 0.2790 BFGS: 41 13:46:27 -17.334407 0.3158 BFGS: 42 13:46:27 -17.347574 0.3182 BFGS: 43 13:46:27 -17.364053 0.2513 BFGS: 44 13:46:27 -17.373585 0.2773 BFGS: 45 13:46:27 -17.383143 0.2263 BFGS: 46 13:46:27 -17.391083 0.2381 BFGS: 47 13:46:27 -17.402455 0.2817 BFGS: 48 13:46:27 -17.411666 0.2427 BFGS: 49 13:46:27 -17.423805 0.3008 BFGS: 50 13:46:28 -17.435046 0.3112 BFGS: 51 13:46:28 -17.448628 0.3223 BFGS: 52 13:46:28 -17.459187 0.2786 BFGS: 53 13:46:28 -17.469342 0.2320 BFGS: 54 13:46:28 -17.477122 0.1785 BFGS: 55 13:46:28 -17.483767 0.1693 BFGS: 56 13:46:28 -17.487572 0.1591 BFGS: 57 13:46:28 -17.492098 0.1479 BFGS: 58 13:46:28 -17.495433 0.1234 BFGS: 59 13:46:28 -17.498959 0.1820 BFGS: 60 13:46:28 -17.502556 0.2036 BFGS: 61 13:46:28 -17.507354 0.1529 BFGS: 62 13:46:28 -17.512772 0.1855 BFGS: 63 13:46:28 -17.518737 0.1815 BFGS: 64 13:46:28 -17.524842 0.2028 BFGS: 65 13:46:28 -17.531618 0.2449 BFGS: 66 13:46:28 -17.538852 0.2672 BFGS: 67 13:46:28 -17.546642 0.2526 BFGS: 68 13:46:28 -17.554316 0.2002 BFGS: 69 13:46:28 -17.560075 0.2037 BFGS: 70 13:46:28 -17.565313 0.2055 BFGS: 71 13:46:28 -17.570189 0.1898 BFGS: 72 13:46:28 -17.574137 0.1844 BFGS: 73 13:46:28 -17.578318 0.1635 BFGS: 74 13:46:28 -17.582408 0.1641 BFGS: 75 13:46:28 -17.585697 0.1240 BFGS: 76 13:46:28 -17.588276 0.1269 BFGS: 77 13:46:28 -17.590382 0.0934 BFGS: 78 13:46:28 -17.592355 0.1046 BFGS: 79 13:46:28 -17.594739 0.1373 BFGS: 80 13:46:28 -17.597519 0.1687 BFGS: 81 13:46:28 -17.600498 0.1592 BFGS: 82 13:46:28 -17.603207 0.1380 BFGS: 83 13:46:28 -17.605661 0.1346 BFGS: 84 13:46:28 -17.607879 0.1288 BFGS: 85 13:46:28 -17.609993 0.1204 BFGS: 86 13:46:28 -17.612095 0.1087 BFGS: 87 13:46:28 -17.614211 0.1128 BFGS: 88 13:46:28 -17.616399 0.1229 BFGS: 89 13:46:28 -17.618474 0.1320 BFGS: 90 13:46:28 -17.620558 0.1408 BFGS: 91 13:46:28 -17.622656 0.1493 BFGS: 92 13:46:28 -17.624775 0.1579 BFGS: 93 13:46:28 -17.627117 0.1662 BFGS: 94 13:46:28 -17.629821 0.1736 BFGS: 95 13:46:28 -17.633082 0.1808 BFGS: 96 13:46:28 -17.636775 0.1861 BFGS: 97 13:46:28 -17.640922 0.1912 BFGS: 98 13:46:28 -17.645515 0.1943 BFGS: 99 13:46:28 -17.650569 0.1975 BFGS: 100 13:46:28 -17.656093 0.1981 BFGS: 101 13:46:28 -17.662051 0.1967 BFGS: 102 13:46:28 -17.668403 0.1950 BFGS: 103 13:46:28 -17.675113 0.1970 BFGS: 104 13:46:28 -17.682127 0.1985 BFGS: 105 13:46:28 -17.689368 0.1998 BFGS: 106 13:46:28 -17.696821 0.1999 BFGS: 107 13:46:28 -17.704403 0.2000 BFGS: 108 13:46:28 -17.712098 0.1978 BFGS: 109 13:46:28 -17.718783 0.2019 BFGS: 110 13:46:28 -17.726788 0.1878 BFGS: 111 13:46:28 -17.734532 0.1879 BFGS: 112 13:46:28 -17.742092 0.1875 BFGS: 113 13:46:28 -17.749396 0.1870 BFGS: 114 13:46:28 -17.756436 0.1852 BFGS: 115 13:46:28 -17.763084 0.1827 BFGS: 116 13:46:28 -17.769410 0.1787 BFGS: 117 13:46:28 -17.775292 0.1744 BFGS: 118 13:46:28 -17.780873 0.1684 BFGS: 119 13:46:28 -17.786021 0.1626 BFGS: 120 13:46:28 -17.790882 0.1554 BFGS: 121 13:46:28 -17.795393 0.1489 BFGS: 122 13:46:28 -17.799578 0.1410 BFGS: 123 13:46:28 -17.803402 0.1347 BFGS: 124 13:46:28 -17.806903 0.1339 BFGS: 125 13:46:28 -17.810102 0.1328 BFGS: 126 13:46:28 -17.813035 0.1321 BFGS: 127 13:46:28 -17.815740 0.1381 BFGS: 128 13:46:28 -17.818226 0.1398 BFGS: 129 13:46:28 -17.820566 0.1452 BFGS: 130 13:46:28 -17.822798 0.1424 BFGS: 131 13:46:28 -17.824993 0.1463 BFGS: 132 13:46:28 -17.827215 0.1400 BFGS: 133 13:46:28 -17.829588 0.1389 BFGS: 134 13:46:28 -17.832196 0.1295 BFGS: 135 13:46:28 -17.835149 0.1231 BFGS: 136 13:46:28 -17.838546 0.1087 BFGS: 137 13:46:28 -17.842456 0.0986 BFGS: 138 13:46:28 -17.846938 0.1170 BFGS: 139 13:46:28 -17.851898 0.1423 BFGS: 140 13:46:28 -17.857239 0.1672 BFGS: 141 13:46:28 -17.861947 0.1757 BFGS: 142 13:46:28 -17.866698 0.1590 BFGS: 143 13:46:28 -17.872287 0.1725 BFGS: 144 13:46:29 -17.878735 0.1754 BFGS: 145 13:46:29 -17.883009 0.1521 BFGS: 146 13:46:29 -17.885765 0.1347 BFGS: 147 13:46:29 -17.888132 0.1183 BFGS: 148 13:46:29 -17.890320 0.1108 BFGS: 149 13:46:29 -17.892396 0.1094 BFGS: 150 13:46:29 -17.894397 0.1078 BFGS: 151 13:46:29 -17.896326 0.1045 BFGS: 152 13:46:29 -17.898225 0.1005 BFGS: 153 13:46:29 -17.900084 0.0965 BFGS: 154 13:46:29 -17.901906 0.0933 BFGS: 155 13:46:29 -17.903757 0.0897 BFGS: 156 13:46:29 -17.905652 0.0873 BFGS: 157 13:46:29 -17.907631 0.0869 BFGS: 158 13:46:29 -17.909756 0.0907 BFGS: 159 13:46:29 -17.912133 0.1006 BFGS: 160 13:46:29 -17.914987 0.1201 BFGS: 161 13:46:29 -17.918013 0.1408 BFGS: 162 13:46:29 -17.920899 0.1397 BFGS: 163 13:46:29 -17.923070 0.1193 BFGS: 164 13:46:29 -17.924895 0.0875 BFGS: 165 13:46:29 -17.926512 0.0700 BFGS: 166 13:46:29 -17.927804 0.0637 BFGS: 167 13:46:29 -17.928713 0.0609 BFGS: 168 13:46:29 -17.929980 0.0835 BFGS: 169 13:46:29 -17.930787 0.0871 BFGS: 170 13:46:29 -17.931489 0.0790 BFGS: 171 13:46:29 -17.932248 0.0659 BFGS: 172 13:46:29 -17.933233 0.0723 BFGS: 173 13:46:29 -17.934490 0.0811 BFGS: 174 13:46:29 -17.936135 0.0894 BFGS: 175 13:46:29 -17.937681 0.1039 BFGS: 176 13:46:29 -17.939115 0.0881 BFGS: 177 13:46:29 -17.940440 0.0701 BFGS: 178 13:46:29 -17.941704 0.0933 BFGS: 179 13:46:29 -17.942509 0.0839 BFGS: 180 13:46:29 -17.943153 0.0733 BFGS: 181 13:46:29 -17.943686 0.0516 BFGS: 182 13:46:29 -17.944092 0.0431 BFGS: 183 13:46:29 -17.944342 0.0377 BFGS: 184 13:46:29 -17.944492 0.0333 BFGS: 185 13:46:29 -17.944705 0.0277 BFGS: 186 13:46:29 -17.944831 0.0259 BFGS: 187 13:46:29 -17.944968 0.0241 BFGS: 188 13:46:29 -17.945140 0.0232 BFGS: 189 13:46:29 -17.945352 0.0228 BFGS: 190 13:46:29 -17.945521 0.0254 BFGS: 191 13:46:29 -17.945642 0.0251 BFGS: 192 13:46:29 -17.945773 0.0255 BFGS: 193 13:46:29 -17.945988 0.0351 BFGS: 194 13:46:29 -17.946355 0.0471 BFGS: 195 13:46:29 -17.946935 0.0667 BFGS: 196 13:46:29 -17.947851 0.0775 BFGS: 197 13:46:29 -17.949008 0.0778 BFGS: 198 13:46:29 -17.950144 0.0721 BFGS: 199 13:46:29 -17.951078 0.0606 BFGS: 200 13:46:29 -17.951729 0.0453 BFGS: 201 13:46:29 -17.952206 0.0443 BFGS: 202 13:46:29 -17.952601 0.0504 BFGS: 203 13:46:29 -17.952993 0.0548 BFGS: 204 13:46:29 -17.953532 0.0564 BFGS: 205 13:46:29 -17.954269 0.0564 BFGS: 206 13:46:29 -17.955085 0.0699 BFGS: 207 13:46:29 -17.956196 0.0807 BFGS: 208 13:46:29 -17.957279 0.0745 BFGS: 209 13:46:29 -17.958463 0.0772 BFGS: 210 13:46:29 -17.959776 0.0626 BFGS: 211 13:46:29 -17.961606 0.0613 BFGS: 212 13:46:29 -17.962987 0.0635 BFGS: 213 13:46:29 -17.963912 0.0620 BFGS: 214 13:46:29 -17.964572 0.0562 BFGS: 215 13:46:29 -17.965201 0.0542 BFGS: 216 13:46:29 -17.965911 0.0594 BFGS: 217 13:46:29 -17.966697 0.0539 BFGS: 218 13:46:29 -17.967592 0.0798 BFGS: 219 13:46:29 -17.968286 0.0732 BFGS: 220 13:46:30 -17.969070 0.0615 BFGS: 221 13:46:30 -17.969745 0.0592 BFGS: 222 13:46:30 -17.970346 0.0543 BFGS: 223 13:46:30 -17.971068 0.0659 BFGS: 224 13:46:30 -17.972089 0.0585 BFGS: 225 13:46:30 -17.972630 0.0553 BFGS: 226 13:46:30 -17.973019 0.0371 BFGS: 227 13:46:30 -17.973261 0.0279 BFGS: 228 13:46:30 -17.973439 0.0308 BFGS: 229 13:46:30 -17.973588 0.0284 BFGS: 230 13:46:30 -17.973764 0.0283 BFGS: 231 13:46:30 -17.973976 0.0279 BFGS: 232 13:46:30 -17.974221 0.0345 BFGS: 233 13:46:30 -17.974488 0.0498 BFGS: 234 13:46:30 -17.974805 0.0606 BFGS: 235 13:46:30 -17.975269 0.0678 BFGS: 236 13:46:30 -17.976047 0.0760 BFGS: 237 13:46:30 -17.977058 0.0830 BFGS: 238 13:46:30 -17.978204 0.0738 BFGS: 239 13:46:30 -17.978829 0.0361 BFGS: 240 13:46:30 -17.978967 0.0177 BFGS: 241 13:46:30 -17.978995 0.0118 BFGS: 242 13:46:30 -17.979005 0.0120 BFGS: 243 13:46:30 -17.979025 0.0121 BFGS: 244 13:46:30 -17.979063 0.0173 BFGS: 245 13:46:30 -17.979128 0.0277 BFGS: 246 13:46:30 -17.979233 0.0348 BFGS: 247 13:46:30 -17.979376 0.0339 BFGS: 248 13:46:30 -17.979532 0.0311 BFGS: 249 13:46:30 -17.979658 0.0221 BFGS: 250 13:46:30 -17.979735 0.0189 BFGS: 251 13:46:30 -17.979773 0.0111 BFGS: 252 13:46:30 -17.979790 0.0061 BFGS: 253 13:46:30 -17.979797 0.0041 BFGS: 254 13:46:30 -17.979801 0.0031 BFGS: 255 13:46:30 -17.979803 0.0023 BFGS: 256 13:46:30 -17.979804 0.0016 BFGS: 257 13:46:30 -17.979804 0.0008 BFGS: 258 13:46:30 -17.979804 0.0003 BFGS: 259 13:46:30 -17.979804 0.0001 BFGS: 260 13:46:30 -17.979804 0.0000 BFGS: 261 13:46:30 -17.979804 0.0000 BFGS: 262 13:46:30 -17.979804 0.0000 BFGS: 263 13:46:30 -17.979804 0.0000 BFGS: 264 13:46:30 -17.979804 0.0000 BFGS: 265 13:46:30 -17.979804 0.0000 BFGS: 266 13:46:30 -17.979804 0.0000 BFGS: 267 13:46:30 -17.979804 0.0000 BFGS: 268 13:46:30 -17.979804 0.0000 BFGS: 269 13:46:30 -17.979804 0.0000 BFGS: 270 13:46:30 -17.979804 0.0000 Minimization converged after 270 steps. Maximum force component: 4.05730818246258e-09 eV/Angstrom Maximum stress component: 3.320478484309368e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.07768898 0.98430244 0.35077697] [0.26557282 0.53196247 0.35447844] [0.35438411 0.90826839 0.72883713] [0.06620093 0.16368532 0.03049103] [0.72857507 0.98807597 0.02306682] [0.40647038 0.33020403 0.04002418] [0.06308642 0.65762364 0.00850322] [0.56444556 0.27694346 0.74670573] [0.97715523 0.95662984 0.09685718] [0.21816329 0.799439 0.49781836] [0.20305663 0.41012416 0.10319439] [0.51540058 0.12802129 0.88531653]] cellpar = Cell([[6.666311895805939, 1.5957421750911196, -0.7264117563784557], [-0.328145321138983, 5.220887884655607, -0.4914902352675305], [-1.7152079118333197, -1.4631019480872376, 6.667776844087164]]) forces = [[-1.33248091e-09 1.74073383e-09 -9.19875286e-10] [ 7.04172684e-10 -9.77209037e-10 1.07691654e-09] [ 1.47739660e-09 1.96406489e-09 -7.29572921e-10] [ 1.29347073e-09 2.24124147e-09 8.89860122e-10] [-3.14730698e-09 -1.58668324e-09 -5.61832292e-10] [ 5.14022402e-10 -4.38711445e-10 -5.60253371e-10] [-1.85217312e-09 1.98809082e-09 9.41601985e-10] [-8.68032850e-10 -1.89904663e-09 -2.17745896e-09] [ 1.28509921e-09 -2.59535133e-09 -2.65115354e-09] [-8.60422493e-11 -1.34723186e-09 4.68064062e-10] [-8.41674820e-10 -1.64095145e-09 1.66396028e-10] [ 2.85354950e-09 2.55105341e-09 4.05730818e-09]] stress = [-1.71157386e-11 -2.74563344e-11 -3.32047848e-11 1.67952293e-12 6.92503435e-12 5.66107019e-12] energy per atom = -1.4983170276163753 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.41459729 0.00821986 0.02949074] [0.58625089 0.9918205 0.50884854] [0.0121485 0.77078629 0.28170374] [0.98828716 0.22919128 0.78031836] [0.20125141 0.28788392 0.28417671] [0.79932241 0.71162227 0.78413436] [0.20658201 0.70532472 0.78417706] [0.79242869 0.29549605 0.27851723] [0.99595039 0.34010478 0.50398068] [0.0044278 0.65861506 0.00501054] [0.00193537 0.66366922 0.56105863] [0.99681808 0.33726605 0.0604834 ]] spacegroup = 1 cell = [[5.8657, 0, 0], [0.10583766879423, 7.2057227699839, 0], [-0.030460242683106, -0.025171762455893, 5.1971497809848]] ========================================= Step Time Energy fmax BFGS: 0 13:46:33 -3.142764 6.0696 BFGS: 1 13:46:33 -4.539749 5.0766 BFGS: 2 13:46:33 -5.736200 3.8878 BFGS: 3 13:46:33 -6.646590 2.3898 BFGS: 4 13:46:33 -7.220819 2.1960 BFGS: 5 13:46:33 -7.506322 2.2869 BFGS: 6 13:46:33 -7.731650 2.2320 BFGS: 7 13:46:33 -7.932425 2.1133 BFGS: 8 13:46:33 -8.106685 1.9746 BFGS: 9 13:46:33 -8.255453 1.8374 BFGS: 10 13:46:33 -8.383524 1.7103 BFGS: 11 13:46:33 -8.496521 1.5961 BFGS: 12 13:46:33 -8.599405 1.4946 BFGS: 13 13:46:33 -8.696203 1.4047 BFGS: 14 13:46:33 -8.790189 1.3248 BFGS: 15 13:46:33 -8.884059 1.2537 BFGS: 16 13:46:33 -8.979777 1.3088 BFGS: 17 13:46:33 -9.076796 1.4703 BFGS: 18 13:46:33 -9.177503 1.6433 BFGS: 19 13:46:33 -9.284066 1.8280 BFGS: 20 13:46:33 -9.398728 2.0253 BFGS: 21 13:46:33 -9.524196 2.2360 BFGS: 22 13:46:33 -9.663942 2.4593 BFGS: 23 13:46:33 -9.822375 2.6894 BFGS: 24 13:46:33 -10.004944 2.9099 BFGS: 25 13:46:33 -10.217739 3.0826 BFGS: 26 13:46:33 -10.465522 3.1338 BFGS: 27 13:46:34 -10.749959 3.0127 BFGS: 28 13:46:34 -11.026960 2.8656 BFGS: 29 13:46:34 -11.256926 2.2372 BFGS: 30 13:46:34 -11.418269 1.4080 BFGS: 31 13:46:34 -11.552381 1.3249 BFGS: 32 13:46:34 -11.689016 1.3573 BFGS: 33 13:46:34 -11.823051 1.4437 BFGS: 34 13:46:34 -11.952934 1.5223 BFGS: 35 13:46:34 -12.078255 1.5915 BFGS: 36 13:46:34 -12.199048 1.6482 BFGS: 37 13:46:34 -12.315504 1.6881 BFGS: 38 13:46:34 -12.428316 1.7036 BFGS: 39 13:46:34 -12.537492 1.6871 BFGS: 40 13:46:34 -12.642293 1.6316 BFGS: 41 13:46:34 -12.741382 1.5837 BFGS: 42 13:46:34 -12.833384 1.5783 BFGS: 43 13:46:34 -12.917624 1.5566 BFGS: 44 13:46:34 -12.994668 1.5230 BFGS: 45 13:46:34 -13.066270 1.4967 BFGS: 46 13:46:34 -13.134787 1.5325 BFGS: 47 13:46:34 -13.202497 1.5358 BFGS: 48 13:46:34 -13.271164 1.5031 BFGS: 49 13:46:34 -13.342005 1.4334 BFGS: 50 13:46:34 -13.415713 1.3256 BFGS: 51 13:46:34 -13.492556 1.1761 BFGS: 52 13:46:34 -13.572218 0.9750 BFGS: 53 13:46:34 -13.654136 0.7222 BFGS: 54 13:46:34 -13.735635 0.6004 BFGS: 55 13:46:34 -13.811440 0.9561 BFGS: 56 13:46:34 -13.891412 1.4519 BFGS: 57 13:46:34 -13.979633 1.8895 BFGS: 58 13:46:34 -14.062671 2.3981 BFGS: 59 13:46:34 -14.151962 2.8514 BFGS: 60 13:46:34 -14.224183 3.2996 BFGS: 61 13:46:34 -14.389596 2.5232 BFGS: 62 13:46:34 -14.501252 2.2352 BFGS: 63 13:46:34 -14.711246 1.3914 BFGS: 64 13:46:34 -14.921254 1.2557 BFGS: 65 13:46:34 -15.080888 1.1577 BFGS: 66 13:46:34 -15.209205 1.1443 BFGS: 67 13:46:34 -15.335206 1.0590 BFGS: 68 13:46:34 -15.423744 0.9609 BFGS: 69 13:46:34 -15.499407 0.9279 BFGS: 70 13:46:34 -15.539381 0.6666 BFGS: 71 13:46:34 -15.571088 0.6130 BFGS: 72 13:46:34 -15.609281 0.5881 BFGS: 73 13:46:35 -15.655771 0.6186 BFGS: 74 13:46:35 -15.705960 0.5937 BFGS: 75 13:46:35 -15.754721 0.5897 BFGS: 76 13:46:35 -15.799190 0.5869 BFGS: 77 13:46:35 -15.838229 0.5789 BFGS: 78 13:46:35 -15.871811 0.5770 BFGS: 79 13:46:35 -15.900559 0.5615 BFGS: 80 13:46:35 -15.925593 0.5363 BFGS: 81 13:46:35 -15.948159 0.5016 BFGS: 82 13:46:35 -15.969480 0.4579 BFGS: 83 13:46:35 -15.990493 0.4089 BFGS: 84 13:46:35 -16.011753 0.3967 BFGS: 85 13:46:35 -16.033492 0.4148 BFGS: 86 13:46:35 -16.055747 0.4537 BFGS: 87 13:46:35 -16.078497 0.5034 BFGS: 88 13:46:35 -16.101717 0.5531 BFGS: 89 13:46:35 -16.125403 0.5952 BFGS: 90 13:46:35 -16.149537 0.6248 BFGS: 91 13:46:35 -16.174093 0.6396 BFGS: 92 13:46:35 -16.198989 0.6391 BFGS: 93 13:46:35 -16.224083 0.6218 BFGS: 94 13:46:35 -16.249243 0.5874 BFGS: 95 13:46:35 -16.274292 0.5352 BFGS: 96 13:46:35 -16.298995 0.4693 BFGS: 97 13:46:35 -16.323127 0.4256 BFGS: 98 13:46:35 -16.346495 0.4170 BFGS: 99 13:46:35 -16.369018 0.4169 BFGS: 100 13:46:35 -16.390968 0.4103 BFGS: 101 13:46:35 -16.413416 0.4066 BFGS: 102 13:46:35 -16.439223 0.4311 BFGS: 103 13:46:35 -16.470906 0.4815 BFGS: 104 13:46:35 -16.507269 0.4909 BFGS: 105 13:46:35 -16.538387 0.4644 BFGS: 106 13:46:35 -16.559084 0.3887 BFGS: 107 13:46:35 -16.577293 0.3347 BFGS: 108 13:46:35 -16.591231 0.3012 BFGS: 109 13:46:35 -16.605136 0.2881 BFGS: 110 13:46:35 -16.618498 0.2681 BFGS: 111 13:46:35 -16.632137 0.2641 BFGS: 112 13:46:35 -16.645073 0.2848 BFGS: 113 13:46:35 -16.654845 0.2614 BFGS: 114 13:46:35 -16.662885 0.1471 BFGS: 115 13:46:35 -16.665860 0.0872 BFGS: 116 13:46:35 -16.666659 0.0745 BFGS: 117 13:46:35 -16.667300 0.0695 BFGS: 118 13:46:35 -16.667909 0.1053 BFGS: 119 13:46:35 -16.668602 0.1363 BFGS: 120 13:46:35 -16.669373 0.1549 BFGS: 121 13:46:35 -16.670322 0.1653 BFGS: 122 13:46:35 -16.671424 0.1609 BFGS: 123 13:46:35 -16.672726 0.1649 BFGS: 124 13:46:35 -16.674336 0.1692 BFGS: 125 13:46:35 -16.676336 0.1389 BFGS: 126 13:46:35 -16.678485 0.1097 BFGS: 127 13:46:35 -16.680349 0.1126 BFGS: 128 13:46:35 -16.681861 0.1398 BFGS: 129 13:46:35 -16.683229 0.1431 BFGS: 130 13:46:35 -16.684523 0.1308 BFGS: 131 13:46:36 -16.685805 0.1821 BFGS: 132 13:46:36 -16.687183 0.1897 BFGS: 133 13:46:36 -16.688661 0.1502 BFGS: 134 13:46:36 -16.690332 0.1485 BFGS: 135 13:46:36 -16.692354 0.1743 BFGS: 136 13:46:36 -16.695104 0.1758 BFGS: 137 13:46:36 -16.699058 0.1707 BFGS: 138 13:46:36 -16.705200 0.2269 BFGS: 139 13:46:36 -16.711945 0.3250 BFGS: 140 13:46:36 -16.719337 0.3959 BFGS: 141 13:46:36 -16.727216 0.4447 BFGS: 142 13:46:36 -16.735445 0.4748 BFGS: 143 13:46:36 -16.745090 0.4705 BFGS: 144 13:46:36 -16.757671 0.3870 BFGS: 145 13:46:36 -16.768640 0.3221 BFGS: 146 13:46:36 -16.779138 0.3488 BFGS: 147 13:46:36 -16.788036 0.3177 BFGS: 148 13:46:36 -16.799923 0.2386 BFGS: 149 13:46:36 -16.815080 0.3529 BFGS: 150 13:46:36 -16.830372 0.4530 BFGS: 151 13:46:36 -16.846392 0.5399 BFGS: 152 13:46:36 -16.881570 0.4785 BFGS: 153 13:46:36 -16.918136 0.4357 BFGS: 154 13:46:36 -16.971461 0.3882 BFGS: 155 13:46:36 -17.025167 0.4673 BFGS: 156 13:46:36 -17.058474 0.5334 BFGS: 157 13:46:36 -17.084187 0.6221 BFGS: 158 13:46:36 -17.108495 0.5400 BFGS: 159 13:46:36 -17.126763 0.4417 BFGS: 160 13:46:36 -17.145551 0.2316 BFGS: 161 13:46:36 -17.154437 0.1955 BFGS: 162 13:46:36 -17.157798 0.1683 BFGS: 163 13:46:36 -17.163757 0.1565 BFGS: 164 13:46:36 -17.166169 0.1439 BFGS: 165 13:46:36 -17.171387 0.1535 BFGS: 166 13:46:36 -17.174922 0.1737 BFGS: 167 13:46:36 -17.177921 0.2048 BFGS: 168 13:46:36 -17.181872 0.2142 BFGS: 169 13:46:36 -17.186425 0.2563 BFGS: 170 13:46:36 -17.191054 0.2395 BFGS: 171 13:46:36 -17.195807 0.2019 BFGS: 172 13:46:36 -17.202204 0.1932 BFGS: 173 13:46:36 -17.210060 0.2114 BFGS: 174 13:46:36 -17.217859 0.2188 BFGS: 175 13:46:36 -17.225719 0.2407 BFGS: 176 13:46:36 -17.233731 0.2684 BFGS: 177 13:46:36 -17.241988 0.3129 BFGS: 178 13:46:36 -17.250115 0.3551 BFGS: 179 13:46:36 -17.258659 0.3924 BFGS: 180 13:46:36 -17.268134 0.4227 BFGS: 181 13:46:36 -17.278631 0.4431 BFGS: 182 13:46:36 -17.290298 0.4505 BFGS: 183 13:46:36 -17.303041 0.4460 BFGS: 184 13:46:36 -17.316385 0.4330 BFGS: 185 13:46:36 -17.331177 0.4133 BFGS: 186 13:46:36 -17.346689 0.4300 BFGS: 187 13:46:36 -17.365311 0.4460 BFGS: 188 13:46:36 -17.382516 0.4877 BFGS: 189 13:46:36 -17.406677 0.5079 BFGS: 190 13:46:36 -17.425779 0.5393 BFGS: 191 13:46:37 -17.453412 0.5303 BFGS: 192 13:46:37 -17.480818 0.4924 BFGS: 193 13:46:37 -17.512838 0.3647 BFGS: 194 13:46:37 -17.529139 0.2649 BFGS: 195 13:46:37 -17.536371 0.2965 BFGS: 196 13:46:37 -17.542090 0.2475 BFGS: 197 13:46:37 -17.546220 0.2476 BFGS: 198 13:46:37 -17.550959 0.2137 BFGS: 199 13:46:37 -17.555496 0.1670 BFGS: 200 13:46:37 -17.559071 0.1609 BFGS: 201 13:46:37 -17.561042 0.1656 BFGS: 202 13:46:37 -17.562477 0.0899 BFGS: 203 13:46:37 -17.563906 0.0792 BFGS: 204 13:46:37 -17.565313 0.0722 BFGS: 205 13:46:37 -17.566397 0.0717 BFGS: 206 13:46:37 -17.567221 0.0671 BFGS: 207 13:46:37 -17.568268 0.0715 BFGS: 208 13:46:37 -17.569253 0.0835 BFGS: 209 13:46:37 -17.570137 0.0869 BFGS: 210 13:46:37 -17.570817 0.0777 BFGS: 211 13:46:37 -17.571411 0.0603 BFGS: 212 13:46:37 -17.572004 0.0686 BFGS: 213 13:46:37 -17.572638 0.0653 BFGS: 214 13:46:37 -17.573238 0.0553 BFGS: 215 13:46:37 -17.573732 0.0493 BFGS: 216 13:46:37 -17.574135 0.0452 BFGS: 217 13:46:37 -17.574498 0.0415 BFGS: 218 13:46:37 -17.574799 0.0328 BFGS: 219 13:46:37 -17.575004 0.0316 BFGS: 220 13:46:37 -17.575151 0.0341 BFGS: 221 13:46:37 -17.575314 0.0402 BFGS: 222 13:46:37 -17.575527 0.0548 BFGS: 223 13:46:37 -17.575768 0.0596 BFGS: 224 13:46:37 -17.575998 0.0513 BFGS: 225 13:46:37 -17.576245 0.0501 BFGS: 226 13:46:37 -17.576611 0.0622 BFGS: 227 13:46:37 -17.577200 0.0754 BFGS: 228 13:46:37 -17.577973 0.0692 BFGS: 229 13:46:37 -17.578657 0.0705 BFGS: 230 13:46:37 -17.579094 0.0674 BFGS: 231 13:46:37 -17.579542 0.0597 BFGS: 232 13:46:37 -17.580178 0.0677 BFGS: 233 13:46:37 -17.581066 0.0771 BFGS: 234 13:46:37 -17.581948 0.0812 BFGS: 235 13:46:37 -17.582885 0.0886 BFGS: 236 13:46:37 -17.584082 0.1032 BFGS: 237 13:46:37 -17.585827 0.1307 BFGS: 238 13:46:37 -17.587842 0.1523 BFGS: 239 13:46:37 -17.590971 0.1558 BFGS: 240 13:46:37 -17.592997 0.1457 BFGS: 241 13:46:37 -17.596201 0.1313 BFGS: 242 13:46:37 -17.598684 0.1032 BFGS: 243 13:46:37 -17.600537 0.1062 BFGS: 244 13:46:37 -17.602247 0.1209 BFGS: 245 13:46:37 -17.604297 0.1175 BFGS: 246 13:46:37 -17.606531 0.0893 BFGS: 247 13:46:37 -17.607586 0.0787 BFGS: 248 13:46:37 -17.608472 0.0779 BFGS: 249 13:46:37 -17.609550 0.0998 BFGS: 250 13:46:37 -17.611024 0.1180 BFGS: 251 13:46:37 -17.613052 0.1306 BFGS: 252 13:46:37 -17.615439 0.1204 BFGS: 253 13:46:37 -17.617666 0.0962 BFGS: 254 13:46:37 -17.619360 0.0660 BFGS: 255 13:46:37 -17.620253 0.0581 BFGS: 256 13:46:37 -17.620827 0.0433 BFGS: 257 13:46:37 -17.621330 0.0470 BFGS: 258 13:46:37 -17.622150 0.0495 BFGS: 259 13:46:37 -17.623127 0.0745 BFGS: 260 13:46:37 -17.624413 0.0869 BFGS: 261 13:46:37 -17.625921 0.0872 BFGS: 262 13:46:37 -17.628215 0.0918 BFGS: 263 13:46:37 -17.631246 0.1068 BFGS: 264 13:46:37 -17.634063 0.1230 BFGS: 265 13:46:37 -17.636628 0.1300 BFGS: 266 13:46:37 -17.639103 0.1331 BFGS: 267 13:46:37 -17.641448 0.1346 BFGS: 268 13:46:37 -17.643731 0.1350 BFGS: 269 13:46:37 -17.645905 0.1350 BFGS: 270 13:46:37 -17.647983 0.1345 BFGS: 271 13:46:37 -17.649938 0.1339 BFGS: 272 13:46:37 -17.651795 0.1334 BFGS: 273 13:46:37 -17.653526 0.1336 BFGS: 274 13:46:37 -17.655220 0.1336 BFGS: 275 13:46:37 -17.656867 0.1332 BFGS: 276 13:46:38 -17.658491 0.1321 BFGS: 277 13:46:38 -17.660022 0.1306 BFGS: 278 13:46:38 -17.661513 0.1288 BFGS: 279 13:46:38 -17.662885 0.1284 BFGS: 280 13:46:38 -17.664338 0.1259 BFGS: 281 13:46:38 -17.665609 0.1259 BFGS: 282 13:46:38 -17.667000 0.1232 BFGS: 283 13:46:38 -17.668286 0.1195 BFGS: 284 13:46:38 -17.669694 0.1131 BFGS: 285 13:46:38 -17.670903 0.1097 BFGS: 286 13:46:38 -17.672100 0.1070 BFGS: 287 13:46:38 -17.673309 0.1048 BFGS: 288 13:46:38 -17.674571 0.1049 BFGS: 289 13:46:38 -17.675995 0.1051 BFGS: 290 13:46:38 -17.677482 0.1044 BFGS: 291 13:46:38 -17.678911 0.1051 BFGS: 292 13:46:38 -17.680354 0.1037 BFGS: 293 13:46:38 -17.681787 0.1219 BFGS: 294 13:46:38 -17.683923 0.0917 BFGS: 295 13:46:38 -17.685743 0.1019 BFGS: 296 13:46:38 -17.687555 0.1013 BFGS: 297 13:46:38 -17.689436 0.1026 BFGS: 298 13:46:38 -17.691195 0.1019 BFGS: 299 13:46:38 -17.692976 0.1003 BFGS: 300 13:46:38 -17.694702 0.1009 BFGS: 301 13:46:38 -17.696416 0.1004 BFGS: 302 13:46:38 -17.698035 0.1043 BFGS: 303 13:46:38 -17.699829 0.1027 BFGS: 304 13:46:38 -17.702105 0.1723 BFGS: 305 13:46:38 -17.704779 0.1452 BFGS: 306 13:46:38 -17.708978 0.1361 BFGS: 307 13:46:38 -17.714559 0.1132 BFGS: 308 13:46:38 -17.720450 0.1561 BFGS: 309 13:46:38 -17.723670 0.1183 BFGS: 310 13:46:38 -17.727256 0.0988 BFGS: 311 13:46:38 -17.729758 0.0751 BFGS: 312 13:46:38 -17.731210 0.0753 BFGS: 313 13:46:38 -17.731778 0.0651 BFGS: 314 13:46:38 -17.732205 0.0608 BFGS: 315 13:46:38 -17.732576 0.0619 BFGS: 316 13:46:38 -17.732972 0.0621 BFGS: 317 13:46:38 -17.733871 0.0626 BFGS: 318 13:46:38 -17.735123 0.1011 BFGS: 319 13:46:38 -17.736976 0.1165 BFGS: 320 13:46:38 -17.739037 0.1279 BFGS: 321 13:46:38 -17.741436 0.1137 BFGS: 322 13:46:38 -17.744013 0.1158 BFGS: 323 13:46:38 -17.746270 0.0882 BFGS: 324 13:46:38 -17.747641 0.0545 BFGS: 325 13:46:38 -17.748195 0.0402 BFGS: 326 13:46:38 -17.748431 0.0401 BFGS: 327 13:46:38 -17.748614 0.0415 BFGS: 328 13:46:38 -17.748842 0.0478 BFGS: 329 13:46:38 -17.749132 0.0482 BFGS: 330 13:46:38 -17.749455 0.0415 BFGS: 331 13:46:38 -17.749706 0.0297 BFGS: 332 13:46:38 -17.749848 0.0207 BFGS: 333 13:46:38 -17.749917 0.0164 BFGS: 334 13:46:38 -17.749961 0.0158 BFGS: 335 13:46:38 -17.750004 0.0153 BFGS: 336 13:46:38 -17.750074 0.0226 BFGS: 337 13:46:38 -17.750223 0.0346 BFGS: 338 13:46:38 -17.750545 0.0488 BFGS: 339 13:46:38 -17.751120 0.0585 BFGS: 340 13:46:38 -17.751791 0.0488 BFGS: 341 13:46:38 -17.752202 0.0205 BFGS: 342 13:46:38 -17.752301 0.0139 BFGS: 343 13:46:39 -17.752318 0.0136 BFGS: 344 13:46:39 -17.752334 0.0133 BFGS: 345 13:46:39 -17.752373 0.0141 BFGS: 346 13:46:39 -17.752458 0.0195 BFGS: 347 13:46:39 -17.752639 0.0258 BFGS: 348 13:46:39 -17.752926 0.0276 BFGS: 349 13:46:39 -17.753208 0.0198 BFGS: 350 13:46:39 -17.753338 0.0093 BFGS: 351 13:46:39 -17.753360 0.0059 BFGS: 352 13:46:39 -17.753364 0.0056 BFGS: 353 13:46:39 -17.753366 0.0055 BFGS: 354 13:46:39 -17.753369 0.0058 BFGS: 355 13:46:39 -17.753372 0.0071 BFGS: 356 13:46:39 -17.753382 0.0087 BFGS: 357 13:46:39 -17.753399 0.0095 BFGS: 358 13:46:39 -17.753423 0.0085 BFGS: 359 13:46:39 -17.753441 0.0051 BFGS: 360 13:46:39 -17.753447 0.0048 BFGS: 361 13:46:39 -17.753448 0.0046 BFGS: 362 13:46:39 -17.753448 0.0044 BFGS: 363 13:46:39 -17.753450 0.0041 BFGS: 364 13:46:39 -17.753453 0.0043 BFGS: 365 13:46:39 -17.753460 0.0059 BFGS: 366 13:46:39 -17.753475 0.0076 BFGS: 367 13:46:39 -17.753500 0.0081 BFGS: 368 13:46:39 -17.753526 0.0057 BFGS: 369 13:46:39 -17.753537 0.0022 BFGS: 370 13:46:39 -17.753540 0.0008 BFGS: 371 13:46:39 -17.753540 0.0008 BFGS: 372 13:46:39 -17.753540 0.0008 BFGS: 373 13:46:39 -17.753540 0.0008 BFGS: 374 13:46:39 -17.753540 0.0008 BFGS: 375 13:46:39 -17.753540 0.0008 BFGS: 376 13:46:39 -17.753540 0.0010 BFGS: 377 13:46:39 -17.753541 0.0012 BFGS: 378 13:46:39 -17.753542 0.0016 BFGS: 379 13:46:39 -17.753544 0.0020 BFGS: 380 13:46:39 -17.753547 0.0020 BFGS: 381 13:46:39 -17.753550 0.0014 BFGS: 382 13:46:39 -17.753551 0.0006 BFGS: 383 13:46:39 -17.753551 0.0007 BFGS: 384 13:46:39 -17.753551 0.0007 BFGS: 385 13:46:39 -17.753551 0.0007 BFGS: 386 13:46:39 -17.753551 0.0007 BFGS: 387 13:46:39 -17.753551 0.0007 BFGS: 388 13:46:39 -17.753551 0.0008 BFGS: 389 13:46:39 -17.753551 0.0008 BFGS: 390 13:46:39 -17.753551 0.0008 BFGS: 391 13:46:39 -17.753551 0.0011 BFGS: 392 13:46:39 -17.753552 0.0016 BFGS: 393 13:46:39 -17.753552 0.0026 BFGS: 394 13:46:39 -17.753554 0.0046 BFGS: 395 13:46:39 -17.753534 0.0093 BFGS: 396 13:46:39 -17.753558 0.0048 BFGS: 397 13:46:39 -17.753559 0.0041 BFGS: 398 13:46:39 -17.753564 0.0002 BFGS: 399 13:46:39 -17.753564 0.0001 BFGS: 400 13:46:39 -17.753564 0.0000 BFGS: 401 13:46:39 -17.753564 0.0000 BFGS: 402 13:46:39 -17.753564 0.0000 BFGS: 403 13:46:39 -17.753564 0.0000 BFGS: 404 13:46:39 -17.753564 0.0000 BFGS: 405 13:46:39 -17.753564 0.0000 BFGS: 406 13:46:39 -17.753564 0.0000 BFGS: 407 13:46:39 -17.753564 0.0000 Minimization converged after 407 steps. Maximum force component: 5.193749605445764e-09 eV/Angstrom Maximum stress component: 7.165192018769594e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.53803103 0.38556623 0.98849167] [0.46196897 0.61443377 0.48849167] [0.96724963 0.75687549 0.24106259] [0.03275037 0.24312451 0.74106259] [0.77669787 0.41947673 0.48849167] [0.22330213 0.58052327 0.98849167] [0.96724963 0.75687549 0.73592074] [0.03275037 0.24312451 0.23592074] [0.96349898 0.30508459 0.48849167] [0.03650102 0.69491541 0.98849167] [0.79211006 0.64475033 0.48849167] [0.20788994 0.35524967 0.98849167]] cellpar = Cell([[4.817451959887942, -1.5736044523322044, 0.003595372043208238], [-1.5092647446343481, 7.2303130760363485, -0.0074463525498527664], [-0.002417739526413362, 0.005155515809039156, 5.495975846551142]]) forces = [[ 3.26706382e-09 -1.75334973e-11 2.91110425e-10] [-1.50138933e-09 7.29953430e-10 -1.74476821e-10] [ 1.58179735e-09 2.26342751e-09 -2.30256244e-09] [-1.96005696e-09 -2.60305907e-09 7.77676518e-11] [ 1.59747893e-09 -4.66284838e-10 5.59528016e-10] [ 1.58668354e-09 -1.62921018e-09 6.43560613e-10] [-1.92505665e-09 3.86364535e-09 -4.03451793e-09] [-1.25285925e-09 2.68655058e-09 5.19374961e-09] [-1.26492520e-09 1.18202592e-09 -3.57555476e-09] [ 7.69517341e-10 -2.17186772e-09 3.44938349e-09] [-3.83226352e-10 -4.13609044e-09 2.26865064e-09] [-5.15025881e-10 2.98442187e-10 -2.39663965e-09]] stress = [-6.84778164e-11 9.29201281e-12 -5.71135866e-11 7.16519202e-11 -3.57423414e-11 -2.99231098e-13] energy per atom = -1.4794636671161108 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.26152311 0.03636325 0.47375313] [0.31276043 0.7767732 0.35014332] [0.91432073 0.44746606 0.523864 ] [0.48075394 0.4523015 0.75993705] [0.72084256 0.97188126 0.73971897] [0.69888876 0.71358261 0.06441617] [0.07649203 0.34730142 0.1688373 ] [0.21668388 0.85548518 0.93675313] [0.9768157 0.5784031 0.99226111] [0.50670267 0.76834979 0.87917566] [0.15030203 0.39754504 0.38406876] [0.78917417 0.35432758 0.72707139]] spacegroup = 1 cell = [[5.1347, 0, 0], [-0.31621055836526, 4.2026207457702, 0], [-0.10337093357701, 0.5671361644154, 7.2337656798588]] ========================================= Step Time Energy fmax BFGS: 0 13:46:41 -6.055834 35.9947 BFGS: 1 13:46:41 -8.942282 21.5609 BFGS: 2 13:46:41 -11.152834 13.5060 BFGS: 3 13:46:41 -12.622411 9.3113 BFGS: 4 13:46:41 -13.649180 6.6635 BFGS: 5 13:46:41 -14.400862 4.7039 BFGS: 6 13:46:41 -14.934168 3.2516 BFGS: 7 13:46:41 -15.295839 2.2336 BFGS: 8 13:46:41 -15.546379 1.5333 BFGS: 9 13:46:41 -15.736847 1.0937 BFGS: 10 13:46:41 -15.894421 0.9227 BFGS: 11 13:46:41 -16.030026 0.9217 BFGS: 12 13:46:41 -16.148357 0.9340 BFGS: 13 13:46:41 -16.252495 0.8985 BFGS: 14 13:46:41 -16.345147 0.8353 BFGS: 15 13:46:41 -16.428633 0.7576 BFGS: 16 13:46:41 -16.504800 0.7423 BFGS: 17 13:46:41 -16.573914 0.6761 BFGS: 18 13:46:41 -16.634625 0.7125 BFGS: 19 13:46:42 -16.695051 0.7822 BFGS: 20 13:46:42 -16.758420 0.8197 BFGS: 21 13:46:42 -16.819825 0.8485 BFGS: 22 13:46:42 -16.885501 0.8730 BFGS: 23 13:46:42 -16.955537 0.8357 BFGS: 24 13:46:42 -17.010506 0.8153 BFGS: 25 13:46:42 -17.057569 0.7204 BFGS: 26 13:46:42 -17.106020 0.6466 BFGS: 27 13:46:42 -17.157942 0.6146 BFGS: 28 13:46:42 -17.209506 0.5885 BFGS: 29 13:46:42 -17.256492 0.5521 BFGS: 30 13:46:42 -17.296712 0.5081 BFGS: 31 13:46:42 -17.330405 0.4590 BFGS: 32 13:46:42 -17.358908 0.4078 BFGS: 33 13:46:42 -17.383511 0.4081 BFGS: 34 13:46:42 -17.405066 0.3975 BFGS: 35 13:46:42 -17.421665 0.3742 BFGS: 36 13:46:42 -17.440779 0.3308 BFGS: 37 13:46:42 -17.460354 0.3331 BFGS: 38 13:46:42 -17.471550 0.3175 BFGS: 39 13:46:42 -17.480419 0.2303 BFGS: 40 13:46:42 -17.489271 0.2724 BFGS: 41 13:46:42 -17.500277 0.3293 BFGS: 42 13:46:42 -17.512288 0.3275 BFGS: 43 13:46:42 -17.523775 0.3120 BFGS: 44 13:46:42 -17.534608 0.2903 BFGS: 45 13:46:42 -17.544426 0.2403 BFGS: 46 13:46:42 -17.552935 0.2122 BFGS: 47 13:46:42 -17.560172 0.2421 BFGS: 48 13:46:42 -17.566597 0.2613 BFGS: 49 13:46:42 -17.572870 0.2585 BFGS: 50 13:46:42 -17.579782 0.2318 BFGS: 51 13:46:42 -17.587617 0.2351 BFGS: 52 13:46:42 -17.594732 0.2063 BFGS: 53 13:46:42 -17.598606 0.1427 BFGS: 54 13:46:42 -17.601573 0.1249 BFGS: 55 13:46:42 -17.603872 0.1197 BFGS: 56 13:46:42 -17.606406 0.1499 BFGS: 57 13:46:43 -17.609149 0.1463 BFGS: 58 13:46:43 -17.612323 0.1618 BFGS: 59 13:46:43 -17.616038 0.1647 BFGS: 60 13:46:43 -17.620524 0.1613 BFGS: 61 13:46:43 -17.625772 0.2006 BFGS: 62 13:46:43 -17.631138 0.2288 BFGS: 63 13:46:43 -17.635327 0.1652 BFGS: 64 13:46:43 -17.640136 0.1404 BFGS: 65 13:46:43 -17.642435 0.1402 BFGS: 66 13:46:43 -17.645614 0.1512 BFGS: 67 13:46:43 -17.648516 0.1827 BFGS: 68 13:46:43 -17.652166 0.1885 BFGS: 69 13:46:43 -17.657106 0.1637 BFGS: 70 13:46:43 -17.663452 0.1934 BFGS: 71 13:46:43 -17.668341 0.2108 BFGS: 72 13:46:43 -17.672282 0.1819 BFGS: 73 13:46:43 -17.674848 0.1173 BFGS: 74 13:46:43 -17.676431 0.0857 BFGS: 75 13:46:43 -17.677497 0.0727 BFGS: 76 13:46:43 -17.678225 0.0592 BFGS: 77 13:46:43 -17.678904 0.0651 BFGS: 78 13:46:43 -17.679587 0.0588 BFGS: 79 13:46:43 -17.680266 0.0673 BFGS: 80 13:46:43 -17.680950 0.0744 BFGS: 81 13:46:43 -17.681749 0.0744 BFGS: 82 13:46:43 -17.682702 0.0714 BFGS: 83 13:46:43 -17.683722 0.0641 BFGS: 84 13:46:43 -17.684627 0.0688 BFGS: 85 13:46:43 -17.685296 0.0525 BFGS: 86 13:46:43 -17.685772 0.0601 BFGS: 87 13:46:43 -17.686220 0.0559 BFGS: 88 13:46:43 -17.686760 0.0530 BFGS: 89 13:46:43 -17.687433 0.0691 BFGS: 90 13:46:43 -17.688136 0.0708 BFGS: 91 13:46:43 -17.688732 0.0659 BFGS: 92 13:46:43 -17.689159 0.0466 BFGS: 93 13:46:43 -17.689449 0.0466 BFGS: 94 13:46:43 -17.689724 0.0454 BFGS: 95 13:46:43 -17.690027 0.0418 BFGS: 96 13:46:43 -17.690349 0.0454 BFGS: 97 13:46:43 -17.690716 0.0531 BFGS: 98 13:46:43 -17.691179 0.0580 BFGS: 99 13:46:43 -17.691755 0.0676 BFGS: 100 13:46:43 -17.692325 0.0696 BFGS: 101 13:46:43 -17.692785 0.0561 BFGS: 102 13:46:43 -17.693142 0.0567 BFGS: 103 13:46:43 -17.693464 0.0532 BFGS: 104 13:46:43 -17.693833 0.0597 BFGS: 105 13:46:43 -17.694273 0.0617 BFGS: 106 13:46:43 -17.694804 0.0600 BFGS: 107 13:46:43 -17.695470 0.0867 BFGS: 108 13:46:43 -17.696514 0.1079 BFGS: 109 13:46:43 -17.697701 0.1171 BFGS: 110 13:46:43 -17.699062 0.1454 BFGS: 111 13:46:43 -17.700779 0.1739 BFGS: 112 13:46:43 -17.702876 0.2014 BFGS: 113 13:46:43 -17.705130 0.2418 BFGS: 114 13:46:43 -17.707780 0.3167 BFGS: 115 13:46:43 -17.711517 0.4045 BFGS: 116 13:46:43 -17.716523 0.4888 BFGS: 117 13:46:43 -17.724144 0.5633 BFGS: 118 13:46:43 -17.741593 0.5963 BFGS: 119 13:46:43 -17.766636 0.6623 BFGS: 120 13:46:43 -17.797723 0.6828 BFGS: 121 13:46:43 -17.828663 0.6708 BFGS: 122 13:46:43 -17.857378 0.6847 BFGS: 123 13:46:43 -17.891230 0.5922 BFGS: 124 13:46:43 -17.919667 0.4859 BFGS: 125 13:46:43 -17.946096 0.3970 BFGS: 126 13:46:43 -17.965200 0.3192 BFGS: 127 13:46:43 -17.982881 0.3016 BFGS: 128 13:46:43 -17.995479 0.3137 BFGS: 129 13:46:43 -18.008978 0.4478 BFGS: 130 13:46:43 -18.024181 0.3950 BFGS: 131 13:46:43 -18.037532 0.3204 BFGS: 132 13:46:43 -18.049628 0.2798 BFGS: 133 13:46:43 -18.056570 0.1697 BFGS: 134 13:46:43 -18.060868 0.1383 BFGS: 135 13:46:44 -18.064227 0.1446 BFGS: 136 13:46:44 -18.067405 0.1494 BFGS: 137 13:46:44 -18.069446 0.1047 BFGS: 138 13:46:44 -18.070827 0.1026 BFGS: 139 13:46:44 -18.071952 0.0769 BFGS: 140 13:46:44 -18.073064 0.0809 BFGS: 141 13:46:44 -18.074007 0.0772 BFGS: 142 13:46:44 -18.075151 0.0732 BFGS: 143 13:46:44 -18.076408 0.0718 BFGS: 144 13:46:44 -18.077518 0.0637 BFGS: 145 13:46:44 -18.078406 0.0639 BFGS: 146 13:46:44 -18.079418 0.0779 BFGS: 147 13:46:44 -18.080850 0.0883 BFGS: 148 13:46:44 -18.082634 0.0900 BFGS: 149 13:46:44 -18.084406 0.1062 BFGS: 150 13:46:44 -18.086004 0.1178 BFGS: 151 13:46:44 -18.087874 0.1039 BFGS: 152 13:46:44 -18.090190 0.1424 BFGS: 153 13:46:44 -18.092767 0.1570 BFGS: 154 13:46:44 -18.095408 0.1562 BFGS: 155 13:46:44 -18.098111 0.1469 BFGS: 156 13:46:44 -18.101089 0.1314 BFGS: 157 13:46:44 -18.104068 0.1298 BFGS: 158 13:46:44 -18.107039 0.1357 BFGS: 159 13:46:44 -18.109850 0.1376 BFGS: 160 13:46:44 -18.112561 0.1352 BFGS: 161 13:46:44 -18.114952 0.1301 BFGS: 162 13:46:44 -18.117335 0.1187 BFGS: 163 13:46:44 -18.119083 0.1229 BFGS: 164 13:46:44 -18.121018 0.1188 BFGS: 165 13:46:44 -18.122429 0.1253 BFGS: 166 13:46:44 -18.123881 0.1274 BFGS: 167 13:46:44 -18.125243 0.1315 BFGS: 168 13:46:44 -18.126570 0.1357 BFGS: 169 13:46:44 -18.127881 0.1387 BFGS: 170 13:46:44 -18.129344 0.1379 BFGS: 171 13:46:44 -18.130870 0.1366 BFGS: 172 13:46:44 -18.132506 0.1334 BFGS: 173 13:46:44 -18.134260 0.1305 BFGS: 174 13:46:44 -18.135891 0.1344 BFGS: 175 13:46:44 -18.137704 0.1381 BFGS: 176 13:46:44 -18.139627 0.1401 BFGS: 177 13:46:44 -18.141769 0.1405 BFGS: 178 13:46:44 -18.144068 0.1383 BFGS: 179 13:46:44 -18.146683 0.1324 BFGS: 180 13:46:44 -18.149134 0.1223 BFGS: 181 13:46:44 -18.152262 0.1028 BFGS: 182 13:46:44 -18.154156 0.0900 BFGS: 183 13:46:44 -18.155882 0.0761 BFGS: 184 13:46:44 -18.156688 0.0802 BFGS: 185 13:46:44 -18.157760 0.0824 BFGS: 186 13:46:44 -18.158546 0.0825 BFGS: 187 13:46:44 -18.159340 0.0780 BFGS: 188 13:46:44 -18.160641 0.0785 BFGS: 189 13:46:44 -18.162289 0.0884 BFGS: 190 13:46:44 -18.163470 0.0977 BFGS: 191 13:46:44 -18.164778 0.0780 BFGS: 192 13:46:44 -18.166328 0.0686 BFGS: 193 13:46:44 -18.168002 0.0782 BFGS: 194 13:46:44 -18.169605 0.0943 BFGS: 195 13:46:44 -18.171465 0.1101 BFGS: 196 13:46:44 -18.173355 0.1166 BFGS: 197 13:46:44 -18.175439 0.0927 BFGS: 198 13:46:44 -18.177684 0.0864 BFGS: 199 13:46:44 -18.179797 0.0718 BFGS: 200 13:46:44 -18.181206 0.0797 BFGS: 201 13:46:44 -18.182098 0.0616 BFGS: 202 13:46:44 -18.182635 0.0595 BFGS: 203 13:46:44 -18.183075 0.0551 BFGS: 204 13:46:44 -18.183390 0.0453 BFGS: 205 13:46:44 -18.183667 0.0362 BFGS: 206 13:46:44 -18.183993 0.0443 BFGS: 207 13:46:44 -18.184408 0.0537 BFGS: 208 13:46:44 -18.184875 0.0535 BFGS: 209 13:46:44 -18.185310 0.0467 BFGS: 210 13:46:44 -18.185639 0.0398 BFGS: 211 13:46:44 -18.185866 0.0308 BFGS: 212 13:46:44 -18.186049 0.0242 BFGS: 213 13:46:44 -18.186241 0.0298 BFGS: 214 13:46:44 -18.186460 0.0338 BFGS: 215 13:46:45 -18.186685 0.0291 BFGS: 216 13:46:45 -18.186871 0.0260 BFGS: 217 13:46:45 -18.186991 0.0201 BFGS: 218 13:46:45 -18.187074 0.0197 BFGS: 219 13:46:45 -18.187156 0.0216 BFGS: 220 13:46:45 -18.187270 0.0203 BFGS: 221 13:46:45 -18.187422 0.0261 BFGS: 222 13:46:45 -18.187596 0.0308 BFGS: 223 13:46:45 -18.187737 0.0212 BFGS: 224 13:46:45 -18.187811 0.0141 BFGS: 225 13:46:45 -18.187839 0.0084 BFGS: 226 13:46:45 -18.187851 0.0087 BFGS: 227 13:46:45 -18.187862 0.0086 BFGS: 228 13:46:45 -18.187884 0.0129 BFGS: 229 13:46:45 -18.187934 0.0226 BFGS: 230 13:46:45 -18.188074 0.0400 BFGS: 231 13:46:45 -18.188488 0.0770 BFGS: 232 13:46:45 -18.188903 0.1079 BFGS: 233 13:46:45 -18.189464 0.1310 BFGS: 234 13:46:45 -18.190209 0.1473 BFGS: 235 13:46:45 -18.191091 0.1598 BFGS: 236 13:46:45 -18.192057 0.1713 BFGS: 237 13:46:45 -18.193126 0.1829 BFGS: 238 13:46:45 -18.194228 0.1962 BFGS: 239 13:46:45 -18.195302 0.2123 BFGS: 240 13:46:45 -18.198273 0.1884 BFGS: 241 13:46:45 -18.200676 0.1863 BFGS: 242 13:46:45 -18.205117 0.2009 BFGS: 243 13:46:45 -18.209499 0.2521 BFGS: 244 13:46:45 -18.215274 0.1422 BFGS: 245 13:46:45 -18.220659 0.1194 BFGS: 246 13:46:45 -18.225876 0.1317 BFGS: 247 13:46:45 -18.231252 0.2097 BFGS: 248 13:46:45 -18.237052 0.2893 BFGS: 249 13:46:45 -18.243260 0.3713 BFGS: 250 13:46:45 -18.248567 0.4401 BFGS: 251 13:46:45 -18.253179 0.5022 BFGS: 252 13:46:45 -18.257991 0.5464 BFGS: 253 13:46:45 -18.263094 0.5849 BFGS: 254 13:46:45 -18.268533 0.6139 BFGS: 255 13:46:45 -18.272967 0.6215 BFGS: 256 13:46:45 -18.281799 0.6352 BFGS: 257 13:46:45 -18.299004 0.6323 BFGS: 258 13:46:45 -18.326566 0.6220 BFGS: 259 13:46:45 -18.365704 0.6245 BFGS: 260 13:46:45 -18.414284 0.6347 BFGS: 261 13:46:45 -18.469010 0.6505 BFGS: 262 13:46:45 -18.522514 0.6588 BFGS: 263 13:46:45 -18.565049 0.5880 BFGS: 264 13:46:45 -18.584119 0.6061 BFGS: 265 13:46:45 -18.604931 0.5533 BFGS: 266 13:46:45 -18.618409 0.5428 BFGS: 267 13:46:45 -18.630406 0.5264 BFGS: 268 13:46:45 -18.640992 0.4985 BFGS: 269 13:46:45 -18.649783 0.4915 BFGS: 270 13:46:45 -18.657395 0.4571 BFGS: 271 13:46:45 -18.663487 0.4366 BFGS: 272 13:46:45 -18.668422 0.3880 BFGS: 273 13:46:45 -18.672704 0.3226 BFGS: 274 13:46:45 -18.676342 0.2302 BFGS: 275 13:46:45 -18.680519 0.1370 BFGS: 276 13:46:45 -18.683012 0.0929 BFGS: 277 13:46:45 -18.684176 0.1037 BFGS: 278 13:46:45 -18.684752 0.0866 BFGS: 279 13:46:45 -18.685401 0.0812 BFGS: 280 13:46:45 -18.686081 0.0600 BFGS: 281 13:46:45 -18.686829 0.0756 BFGS: 282 13:46:45 -18.687607 0.0675 BFGS: 283 13:46:45 -18.688306 0.0778 BFGS: 284 13:46:45 -18.688808 0.0783 BFGS: 285 13:46:45 -18.689208 0.0713 BFGS: 286 13:46:45 -18.689611 0.0586 BFGS: 287 13:46:45 -18.690051 0.0503 BFGS: 288 13:46:45 -18.690485 0.0691 BFGS: 289 13:46:45 -18.690909 0.0783 BFGS: 290 13:46:45 -18.691380 0.0766 BFGS: 291 13:46:45 -18.692014 0.0680 BFGS: 292 13:46:45 -18.692837 0.0760 BFGS: 293 13:46:45 -18.693668 0.0941 BFGS: 294 13:46:46 -18.694574 0.1004 BFGS: 295 13:46:46 -18.695643 0.0989 BFGS: 296 13:46:46 -18.697317 0.1392 BFGS: 297 13:46:46 -18.700280 0.1842 BFGS: 298 13:46:46 -18.704420 0.2194 BFGS: 299 13:46:46 -18.709373 0.2416 BFGS: 300 13:46:46 -18.715577 0.2782 BFGS: 301 13:46:46 -18.720672 0.2938 BFGS: 302 13:46:46 -18.729260 0.2760 BFGS: 303 13:46:46 -18.738405 0.2447 BFGS: 304 13:46:46 -18.749232 0.1378 BFGS: 305 13:46:46 -18.753190 0.0883 BFGS: 306 13:46:46 -18.754522 0.0531 BFGS: 307 13:46:46 -18.755146 0.0359 BFGS: 308 13:46:46 -18.755423 0.0282 BFGS: 309 13:46:46 -18.755605 0.0268 BFGS: 310 13:46:46 -18.755673 0.0177 BFGS: 311 13:46:46 -18.755729 0.0127 BFGS: 312 13:46:46 -18.755768 0.0139 BFGS: 313 13:46:46 -18.755813 0.0134 BFGS: 314 13:46:46 -18.755855 0.0095 BFGS: 315 13:46:46 -18.755886 0.0087 BFGS: 316 13:46:46 -18.755901 0.0045 BFGS: 317 13:46:46 -18.755907 0.0027 BFGS: 318 13:46:46 -18.755909 0.0014 BFGS: 319 13:46:46 -18.755909 0.0006 BFGS: 320 13:46:46 -18.755910 0.0003 BFGS: 321 13:46:46 -18.755910 0.0001 BFGS: 322 13:46:46 -18.755910 0.0000 BFGS: 323 13:46:46 -18.755910 0.0000 BFGS: 324 13:46:46 -18.755910 0.0000 BFGS: 325 13:46:46 -18.755910 0.0000 BFGS: 326 13:46:46 -18.755910 0.0000 BFGS: 327 13:46:46 -18.755910 0.0000 BFGS: 328 13:46:46 -18.755910 0.0000 BFGS: 329 13:46:46 -18.755910 0.0000 BFGS: 330 13:46:46 -18.755910 0.0000 BFGS: 331 13:46:46 -18.755910 0.0000 BFGS: 332 13:46:46 -18.755910 0.0000 Minimization converged after 332 steps. Maximum force component: 8.778527295903254e-09 eV/Angstrom Maximum stress component: 7.490410281078324e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[0.4369151 0.58013549 0.44980392] [0.07184929 0.97469623 0.19479992] [0.9369151 0.47974333 0.55019608] [0.57184929 0.36429607 0.80520008] [0.61236071 0.97469622 0.69479992] [0.7472949 0.47974334 0.05019608] [0.11236071 0.36429607 0.30520008] [0.2472949 0.58013549 0.94980392] [0.04307547 0.3501544 0.12535503] [0.54307547 0.60086447 0.87464497] [0.14113453 0.60086447 0.37464497] [0.64113453 0.3501544 0.62535503]] cellpar = Cell([[5.0120336035292405, 0.1871426693893132, 0.053879105016297696], [-0.19255483872194987, 4.782161009107509, 1.3018954167445769], [-0.19638684474254772, 2.9956390795849175, 7.863634192146083]]) forces = [[-3.11199410e-09 2.26336427e-09 1.40909640e-10] [ 1.03165480e-09 -5.68435230e-09 3.73948564e-09] [-5.00760904e-09 1.92866274e-11 1.43212536e-09] [-2.15276607e-09 1.04902138e-09 2.04023016e-09] [ 1.91228546e-09 5.54614311e-09 -7.80528983e-09] [ 2.24878242e-09 -4.60017601e-09 3.18264504e-09] [ 1.05873113e-10 1.37617621e-10 2.21581296e-09] [ 2.03199431e-09 2.48872330e-09 -6.14841933e-09] [ 9.40678867e-10 -8.58312770e-10 3.60621118e-09] [-8.77852730e-09 1.66478052e-09 -8.34670076e-10] [ 7.34038889e-09 -2.30494123e-09 9.52193044e-10] [ 3.43923930e-09 2.78845092e-10 -2.52123371e-09]] stress = [-2.36846552e-11 3.63669690e-11 -7.49041028e-11 1.80897935e-11 -8.41914586e-12 4.88804119e-11] energy per atom = -1.5629924632942538 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP12_1_8a_4a, while relaxed is A2B_mP12_11_2ef_2e. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [2] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP12_1_8a_4a, while relaxed is A2B_oP12_33_2a_a. Skipping parameter set 2. No parameter sets in this group successfully added a property instance. Skipping this group.