element(s): ['O', 'Si'] AFLOW prototype label: A2B_tI24_82_2g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8464', '0.57415446', '0.7098581', '0.73062541', '0.53483226', '0.50330805', '0.79536838', '0.17467696', '0.17694735', '0.32452774', '0.76675232'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.7098581 0.23062541 0.28483226] [0.50330805 0.29536838 0.92467696] [0.67694735 0.32452774 0.01675232]] spacegroup = 82 cell = [[8.8464, 0, 0], [0, 8.8464, 0], [0, 0, 5.0792]] ========================================= Step Time Energy fmax BFGS: 0 13:23:16 -463.129494 1.5632 BFGS: 1 13:23:16 -463.484058 0.9591 BFGS: 2 13:23:16 -463.709949 0.5652 BFGS: 3 13:23:16 -463.779270 0.3400 BFGS: 4 13:23:16 -463.818071 0.2921 BFGS: 5 13:23:16 -463.837831 0.2167 BFGS: 6 13:23:16 -463.859170 0.2260 BFGS: 7 13:23:16 -463.871004 0.1483 BFGS: 8 13:23:16 -463.877184 0.2034 BFGS: 9 13:23:16 -463.882011 0.2430 BFGS: 10 13:23:16 -463.888807 0.2621 BFGS: 11 13:23:17 -463.895768 0.2571 BFGS: 12 13:23:17 -463.903864 0.2360 BFGS: 13 13:23:17 -463.919080 0.2272 BFGS: 14 13:23:17 -463.933234 0.3224 BFGS: 15 13:23:17 -463.950271 0.3934 BFGS: 16 13:23:17 -463.963232 0.4476 BFGS: 17 13:23:17 -463.979454 0.4900 BFGS: 18 13:23:17 -464.001478 0.5221 BFGS: 19 13:23:18 -464.022791 0.5412 BFGS: 20 13:23:18 -464.046145 0.5399 BFGS: 21 13:23:18 -464.060300 0.4974 BFGS: 22 13:23:18 -464.089262 0.3302 BFGS: 23 13:23:18 -464.099880 0.1794 BFGS: 24 13:23:18 -464.103281 0.0970 BFGS: 25 13:23:18 -464.107186 0.0831 BFGS: 26 13:23:18 -464.107837 0.0768 BFGS: 27 13:23:18 -464.121426 0.0665 BFGS: 28 13:23:18 -464.123662 0.0398 BFGS: 29 13:23:18 -464.125420 0.0308 BFGS: 30 13:23:18 -464.125797 0.0285 BFGS: 31 13:23:18 -464.128874 0.0392 BFGS: 32 13:23:18 -464.131704 0.0589 BFGS: 33 13:23:18 -464.134203 0.0890 BFGS: 34 13:23:19 -464.143329 0.1213 BFGS: 35 13:23:19 -464.150571 0.1541 BFGS: 36 13:23:19 -464.158692 0.1704 BFGS: 37 13:23:19 -464.170382 0.1765 BFGS: 38 13:23:19 -464.179666 0.1742 BFGS: 39 13:23:19 -464.186871 0.1647 BFGS: 40 13:23:19 -464.194107 0.1477 BFGS: 41 13:23:19 -464.203331 0.1237 BFGS: 42 13:23:19 -464.213616 0.1278 BFGS: 43 13:23:19 -464.221061 0.1283 BFGS: 44 13:23:19 -464.227988 0.1283 BFGS: 45 13:23:19 -464.229322 0.1177 BFGS: 46 13:23:19 -464.230365 0.1290 BFGS: 47 13:23:19 -464.233179 0.1177 BFGS: 48 13:23:19 -464.235917 0.1163 BFGS: 49 13:23:19 -464.238013 0.1072 BFGS: 50 13:23:20 -464.241959 0.0999 BFGS: 51 13:23:20 -464.246313 0.0834 BFGS: 52 13:23:20 -464.252961 0.0880 BFGS: 53 13:23:20 -464.257759 0.0949 BFGS: 54 13:23:20 -464.263056 0.1011 BFGS: 55 13:23:20 -464.267114 0.1042 BFGS: 56 13:23:20 -464.282199 0.1043 BFGS: 57 13:23:20 -464.290418 0.0999 BFGS: 58 13:23:20 -464.294776 0.0921 BFGS: 59 13:23:20 -464.299279 0.0795 BFGS: 60 13:23:20 -464.304098 0.0603 BFGS: 61 13:23:20 -464.306239 0.0331 BFGS: 62 13:23:20 -464.306763 0.0182 BFGS: 63 13:23:21 -464.306784 0.0064 BFGS: 64 13:23:21 -464.306831 0.0033 BFGS: 65 13:23:21 -464.306852 0.0005 BFGS: 66 13:23:21 -464.306865 0.0002 BFGS: 67 13:23:21 -464.306855 0.0000 BFGS: 68 13:23:21 -464.306848 0.0000 BFGS: 69 13:23:21 -464.306861 0.0000 BFGS: 70 13:23:21 -464.306873 0.0000 BFGS: 71 13:23:22 -464.306858 0.0000 BFGS: 72 13:23:22 -464.306864 0.0000 BFGS: 73 13:23:22 -464.306860 0.0000 BFGS: 74 13:23:22 -464.306855 0.0001 BFGS: 75 13:23:22 -464.306867 0.0000 BFGS: 76 13:23:22 -464.306860 0.0000 BFGS: 77 13:23:22 -464.306859 0.0000 BFGS: 78 13:23:23 -464.306860 0.0000 BFGS: 79 13:23:23 -464.306842 0.0000 BFGS: 80 13:23:23 -464.306853 0.0000 BFGS: 81 13:23:23 -464.306852 0.0000 BFGS: 82 13:23:23 -464.306854 0.0000 BFGS: 83 13:23:23 -464.306845 0.0000 BFGS: 84 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0.0000 BFGS: 190 13:23:42 -464.306855 0.0000 BFGS: 191 13:23:42 -464.306855 0.0000 BFGS: 192 13:23:42 -464.306855 0.0000 BFGS: 193 13:23:42 -464.306855 0.0000 BFGS: 194 13:23:43 -464.306855 0.0000 BFGS: 195 13:23:43 -464.306855 0.0000 BFGS: 196 13:23:43 -464.306855 0.0000 BFGS: 197 13:23:43 -464.306832 0.0000 BFGS: 198 13:23:43 -464.306855 0.0000 BFGS: 199 13:23:43 -464.306854 0.0000 BFGS: 200 13:23:44 -464.306853 0.0000 BFGS: 201 13:23:44 -464.306853 0.0000 BFGS: 202 13:23:44 -464.306853 0.0000 BFGS: 203 13:23:44 -464.306853 0.0000 BFGS: 204 13:23:44 -464.306853 0.0000 BFGS: 205 13:23:44 -464.306853 0.0000 BFGS: 206 13:23:44 -464.306853 0.0000 BFGS: 207 13:23:44 -464.306853 0.0000 BFGS: 208 13:23:45 -464.306853 0.0000 BFGS: 209 13:23:45 -464.306853 0.0000 BFGS: 210 13:23:45 -464.306853 0.0000 BFGS: 211 13:23:46 -464.306853 0.0000 BFGS: 212 13:23:46 -464.306854 0.0000 BFGS: 213 13:23:46 -464.306853 0.0000 BFGS: 214 13:23:46 -464.306831 0.0000 BFGS: 215 13:23:46 -464.306830 0.0000 BFGS: 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0.0000 BFGS: 269 13:23:51 -464.306825 0.0000 BFGS: 270 13:23:52 -464.306847 0.0000 BFGS: 271 13:23:52 -464.306847 0.0000 BFGS: 272 13:23:52 -464.306848 0.0000 BFGS: 273 13:23:52 -464.306847 0.0000 BFGS: 274 13:23:52 -464.306847 0.0000 BFGS: 275 13:23:52 -464.306847 0.0000 BFGS: 276 13:23:52 -464.306847 0.0000 BFGS: 277 13:23:52 -464.306825 0.0000 BFGS: 278 13:23:52 -464.306847 0.0000 BFGS: 279 13:23:52 -464.306847 0.0000 BFGS: 280 13:23:52 -464.306825 0.0000 BFGS: 281 13:23:53 -464.306847 0.0000 BFGS: 282 13:23:53 -464.306849 0.0000 BFGS: 283 13:23:53 -464.306847 0.0000 BFGS: 284 13:23:53 -464.306825 0.0000 BFGS: 285 13:23:53 -464.306849 0.0000 BFGS: 286 13:23:53 -464.306848 0.0000 BFGS: 287 13:23:53 -464.306826 0.0000 BFGS: 288 13:23:53 -464.306849 0.0000 BFGS: 289 13:23:53 -464.306849 0.0000 BFGS: 290 13:23:53 -464.306848 0.0000 BFGS: 291 13:23:53 -464.306848 0.0000 BFGS: 292 13:23:53 -464.306826 0.0000 BFGS: 293 13:23:54 -464.306849 0.0000 BFGS: 294 13:23:54 -464.306848 0.0000 BFGS: 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0.0000 BFGS: 9753 13:41:58 -464.306849 0.0000 BFGS: 9754 13:41:58 -464.306849 0.0000 BFGS: 9755 13:41:58 -464.306826 0.0000 BFGS: 9756 13:41:58 -464.306850 0.0000 BFGS: 9757 13:41:58 -464.306850 0.0000 BFGS: 9758 13:41:58 -464.306850 0.0000 BFGS: 9759 13:41:58 -464.306850 0.0000 BFGS: 9760 13:41:58 -464.306849 0.0000 BFGS: 9761 13:41:58 -464.306849 0.0000 BFGS: 9762 13:41:58 -464.306849 0.0000 BFGS: 9763 13:41:58 -464.306850 0.0000 BFGS: 9764 13:41:58 -464.306850 0.0000 BFGS: 9765 13:41:58 -464.306850 0.0000 BFGS: 9766 13:41:59 -464.306847 0.0000 BFGS: 9767 13:41:59 -464.306850 0.0000 BFGS: 9768 13:41:59 -464.306849 0.0000 BFGS: 9769 13:41:59 -464.306849 0.0000 BFGS: 9770 13:41:59 -464.306827 0.0000 BFGS: 9771 13:41:59 -464.306850 0.0000 BFGS: 9772 13:41:59 -464.306850 0.0000 BFGS: 9773 13:41:59 -464.306850 0.0000 BFGS: 9774 13:42:00 -464.306850 0.0000 BFGS: 9775 13:42:00 -464.306850 0.0000 BFGS: 9776 13:42:00 -464.306849 0.0000 BFGS: 9777 13:42:00 -464.306849 0.0000 BFGS: 9778 13:42:00 -464.306849 0.0000 BFGS: 9779 13:42:00 -464.306849 0.0000 BFGS: 9780 13:42:00 -464.306849 0.0000 BFGS: 9781 13:42:00 -464.306850 0.0000 BFGS: 9782 13:42:00 -464.306850 0.0000 BFGS: 9783 13:42:00 -464.306850 0.0000 BFGS: 9784 13:42:01 -464.306847 0.0000 BFGS: 9785 13:42:01 -464.306850 0.0000 BFGS: 9786 13:42:01 -464.306849 0.0000 BFGS: 9787 13:42:01 -464.306849 0.0000 BFGS: 9788 13:42:01 -464.306849 0.0000 BFGS: 9789 13:42:01 -464.306849 0.0000 BFGS: 9790 13:42:01 -464.306849 0.0000 BFGS: 9791 13:42:01 -464.306850 0.0000 BFGS: 9792 13:42:01 -464.306828 0.0000 BFGS: 9793 13:42:01 -464.306850 0.0000 BFGS: 9794 13:42:02 -464.306850 0.0000 BFGS: 9795 13:42:02 -464.306850 0.0000 BFGS: 9796 13:42:02 -464.306850 0.0000 BFGS: 9797 13:42:02 -464.306850 0.0000 BFGS: 9798 13:42:02 -464.306849 0.0000 BFGS: 9799 13:42:02 -464.306849 0.0000 BFGS: 9800 13:42:02 -464.306849 0.0000 BFGS: 9801 13:42:02 -464.306849 0.0000 BFGS: 9802 13:42:03 -464.306827 0.0000 BFGS: 9803 13:42:03 -464.306850 0.0000 BFGS: 9804 13:42:03 -464.306850 0.0000 BFGS: 9805 13:42:03 -464.306850 0.0000 BFGS: 9806 13:42:03 -464.306850 0.0000 BFGS: 9807 13:42:03 -464.306850 0.0000 BFGS: 9808 13:42:04 -464.306849 0.0000 BFGS: 9809 13:42:04 -464.306849 0.0000 BFGS: 9810 13:42:04 -464.306849 0.0000 BFGS: 9811 13:42:04 -464.306849 0.0000 BFGS: 9812 13:42:04 -464.306849 0.0000 BFGS: 9813 13:42:04 -464.306850 0.0000 BFGS: 9814 13:42:04 -464.306828 0.0000 BFGS: 9815 13:42:04 -464.306850 0.0000 BFGS: 9816 13:42:04 -464.306850 0.0000 BFGS: 9817 13:42:04 -464.306850 0.0000 BFGS: 9818 13:42:04 -464.306850 0.0000 BFGS: 9819 13:42:05 -464.306850 0.0000 BFGS: 9820 13:42:05 -464.306849 0.0000 BFGS: 9821 13:42:05 -464.306849 0.0000 BFGS: 9822 13:42:05 -464.306849 0.0000 BFGS: 9823 13:42:05 -464.306849 0.0000 BFGS: 9824 13:42:05 -464.306849 0.0000 BFGS: 9825 13:42:05 -464.306849 0.0000 BFGS: 9826 13:42:05 -464.306849 0.0000 BFGS: 9827 13:42:05 -464.306850 0.0000 BFGS: 9828 13:42:05 -464.306850 0.0000 BFGS: 9829 13:42:05 -464.306850 0.0000 BFGS: 9830 13:42:05 -464.306847 0.0000 BFGS: 9831 13:42:06 -464.306828 0.0000 BFGS: 9832 13:42:06 -464.306850 0.0000 BFGS: 9833 13:42:06 -464.306850 0.0000 BFGS: 9834 13:42:06 -464.306850 0.0000 BFGS: 9835 13:42:06 -464.306850 0.0000 BFGS: 9836 13:42:06 -464.306850 0.0000 BFGS: 9837 13:42:06 -464.306849 0.0000 BFGS: 9838 13:42:07 -464.306849 0.0000 BFGS: 9839 13:42:07 -464.306849 0.0000 BFGS: 9840 13:42:07 -464.306849 0.0000 BFGS: 9841 13:42:07 -464.306849 0.0000 BFGS: 9842 13:42:07 -464.306849 0.0000 BFGS: 9843 13:42:07 -464.306849 0.0000 BFGS: 9844 13:42:07 -464.306850 0.0000 BFGS: 9845 13:42:07 -464.306850 0.0000 BFGS: 9846 13:42:08 -464.306850 0.0000 BFGS: 9847 13:42:08 -464.306847 0.0000 BFGS: 9848 13:42:08 -464.306828 0.0000 BFGS: 9849 13:42:08 -464.306850 0.0000 BFGS: 9850 13:42:08 -464.306850 0.0000 BFGS: 9851 13:42:08 -464.306850 0.0000 BFGS: 9852 13:42:09 -464.306850 0.0000 BFGS: 9853 13:42:09 -464.306850 0.0000 BFGS: 9854 13:42:09 -464.306849 0.0000 BFGS: 9855 13:42:09 -464.306849 0.0000 BFGS: 9856 13:42:09 -464.306827 0.0000 BFGS: 9857 13:42:09 -464.306828 0.0000 BFGS: 9858 13:42:10 -464.306850 0.0000 BFGS: 9859 13:42:10 -464.306850 0.0000 BFGS: 9860 13:42:10 -464.306849 0.0000 BFGS: 9861 13:42:10 -464.306850 0.0000 BFGS: 9862 13:42:10 -464.306850 0.0000 BFGS: 9863 13:42:11 -464.306850 0.0000 BFGS: 9864 13:42:11 -464.306850 0.0000 BFGS: 9865 13:42:11 -464.306849 0.0000 BFGS: 9866 13:42:11 -464.306849 0.0000 BFGS: 9867 13:42:12 -464.306849 0.0000 BFGS: 9868 13:42:12 -464.306849 0.0000 BFGS: 9869 13:42:12 -464.306849 0.0000 BFGS: 9870 13:42:12 -464.306850 0.0000 BFGS: 9871 13:42:12 -464.306849 0.0000 BFGS: 9872 13:42:13 -464.306849 0.0000 BFGS: 9873 13:42:13 -464.306849 0.0000 BFGS: 9874 13:42:14 -464.306826 0.0000 BFGS: 9875 13:42:14 -464.306850 0.0000 BFGS: 9876 13:42:14 -464.306850 0.0000 BFGS: 9877 13:42:14 -464.306850 0.0000 BFGS: 9878 13:42:14 -464.306850 0.0000 BFGS: 9879 13:42:14 -464.306850 0.0000 BFGS: 9880 13:42:14 -464.306850 0.0000 BFGS: 9881 13:42:15 -464.306849 0.0000 BFGS: 9882 13:42:15 -464.306849 0.0000 BFGS: 9883 13:42:15 -464.306849 0.0000 BFGS: 9884 13:42:15 -464.306849 0.0000 BFGS: 9885 13:42:15 -464.306849 0.0000 BFGS: 9886 13:42:15 -464.306849 0.0000 BFGS: 9887 13:42:15 -464.306827 0.0000 BFGS: 9888 13:42:15 -464.306850 0.0000 BFGS: 9889 13:42:15 -464.306850 0.0000 BFGS: 9890 13:42:16 -464.306828 0.0000 BFGS: 9891 13:42:16 -464.306850 0.0000 BFGS: 9892 13:42:16 -464.306850 0.0000 BFGS: 9893 13:42:16 -464.306849 0.0000 BFGS: 9894 13:42:16 -464.306850 0.0000 BFGS: 9895 13:42:16 -464.306828 0.0000 BFGS: 9896 13:42:16 -464.306850 0.0000 BFGS: 9897 13:42:16 -464.306850 0.0000 BFGS: 9898 13:42:17 -464.306850 0.0000 BFGS: 9899 13:42:17 -464.306850 0.0000 BFGS: 9900 13:42:17 -464.306850 0.0000 BFGS: 9901 13:42:17 -464.306850 0.0000 BFGS: 9902 13:42:17 -464.306849 0.0000 BFGS: 9903 13:42:17 -464.306849 0.0000 BFGS: 9904 13:42:17 -464.306849 0.0000 BFGS: 9905 13:42:18 -464.306849 0.0000 BFGS: 9906 13:42:18 -464.306849 0.0000 BFGS: 9907 13:42:18 -464.306849 0.0000 BFGS: 9908 13:42:18 -464.306849 0.0000 BFGS: 9909 13:42:18 -464.306850 0.0000 BFGS: 9910 13:42:18 -464.306850 0.0000 BFGS: 9911 13:42:18 -464.306849 0.0000 BFGS: 9912 13:42:18 -464.306848 0.0000 BFGS: 9913 13:42:18 -464.306827 0.0000 BFGS: 9914 13:42:18 -464.306850 0.0000 BFGS: 9915 13:42:18 -464.306850 0.0000 BFGS: 9916 13:42:19 -464.306850 0.0000 BFGS: 9917 13:42:19 -464.306850 0.0000 BFGS: 9918 13:42:19 -464.306850 0.0000 BFGS: 9919 13:42:19 -464.306849 0.0000 BFGS: 9920 13:42:19 -464.306849 0.0000 BFGS: 9921 13:42:19 -464.306849 0.0000 BFGS: 9922 13:42:19 -464.306849 0.0000 BFGS: 9923 13:42:19 -464.306849 0.0000 BFGS: 9924 13:42:19 -464.306849 0.0000 BFGS: 9925 13:42:19 -464.306849 0.0000 BFGS: 9926 13:42:19 -464.306850 0.0000 BFGS: 9927 13:42:19 -464.306850 0.0000 BFGS: 9928 13:42:19 -464.306850 0.0000 BFGS: 9929 13:42:19 -464.306849 0.0000 BFGS: 9930 13:42:20 -464.306849 0.0000 BFGS: 9931 13:42:20 -464.306826 0.0000 BFGS: 9932 13:42:20 -464.306850 0.0000 BFGS: 9933 13:42:20 -464.306850 0.0000 BFGS: 9934 13:42:20 -464.306850 0.0000 BFGS: 9935 13:42:20 -464.306828 0.0000 BFGS: 9936 13:42:20 -464.306850 0.0000 BFGS: 9937 13:42:20 -464.306850 0.0000 BFGS: 9938 13:42:20 -464.306828 0.0000 BFGS: 9939 13:42:20 -464.306850 0.0000 BFGS: 9940 13:42:20 -464.306850 0.0000 BFGS: 9941 13:42:20 -464.306850 0.0000 BFGS: 9942 13:42:21 -464.306850 0.0000 BFGS: 9943 13:42:21 -464.306850 0.0000 BFGS: 9944 13:42:21 -464.306849 0.0000 BFGS: 9945 13:42:21 -464.306849 0.0000 BFGS: 9946 13:42:21 -464.306849 0.0000 BFGS: 9947 13:42:21 -464.306849 0.0000 BFGS: 9948 13:42:21 -464.306849 0.0000 BFGS: 9949 13:42:21 -464.306849 0.0000 BFGS: 9950 13:42:22 -464.306849 0.0000 BFGS: 9951 13:42:22 -464.306850 0.0000 BFGS: 9952 13:42:22 -464.306850 0.0000 BFGS: 9953 13:42:22 -464.306850 0.0000 BFGS: 9954 13:42:22 -464.306848 0.0000 BFGS: 9955 13:42:22 -464.306849 0.0000 BFGS: 9956 13:42:22 -464.306848 0.0000 BFGS: 9957 13:42:22 -464.306849 0.0000 BFGS: 9958 13:42:22 -464.306849 0.0000 BFGS: 9959 13:42:22 -464.306827 0.0000 BFGS: 9960 13:42:23 -464.306850 0.0000 BFGS: 9961 13:42:23 -464.306850 0.0000 BFGS: 9962 13:42:23 -464.306850 0.0000 BFGS: 9963 13:42:23 -464.306828 0.0000 BFGS: 9964 13:42:23 -464.306850 0.0000 BFGS: 9965 13:42:23 -464.306850 0.0000 BFGS: 9966 13:42:23 -464.306850 0.0000 BFGS: 9967 13:42:23 -464.306850 0.0000 BFGS: 9968 13:42:23 -464.306850 0.0000 BFGS: 9969 13:42:23 -464.306827 0.0000 BFGS: 9970 13:42:23 -464.306850 0.0000 BFGS: 9971 13:42:24 -464.306828 0.0000 BFGS: 9972 13:42:24 -464.306850 0.0000 BFGS: 9973 13:42:24 -464.306850 0.0000 BFGS: 9974 13:42:24 -464.306850 0.0000 BFGS: 9975 13:42:24 -464.306850 0.0000 BFGS: 9976 13:42:24 -464.306850 0.0000 BFGS: 9977 13:42:24 -464.306828 0.0000 BFGS: 9978 13:42:24 -464.306850 0.0000 BFGS: 9979 13:42:24 -464.306850 0.0000 BFGS: 9980 13:42:24 -464.306828 0.0000 BFGS: 9981 13:42:24 -464.306850 0.0000 BFGS: 9982 13:42:25 -464.306850 0.0000 BFGS: 9983 13:42:25 -464.306850 0.0000 BFGS: 9984 13:42:25 -464.306850 0.0000 BFGS: 9985 13:42:25 -464.306850 0.0000 BFGS: 9986 13:42:25 -464.306849 0.0000 BFGS: 9987 13:42:25 -464.306849 0.0000 BFGS: 9988 13:42:25 -464.306849 0.0000 BFGS: 9989 13:42:25 -464.306849 0.0000 BFGS: 9990 13:42:25 -464.306849 0.0000 BFGS: 9991 13:42:25 -464.306826 0.0000 BFGS: 9992 13:42:25 -464.306828 0.0000 BFGS: 9993 13:42:26 -464.306850 0.0000 BFGS: 9994 13:42:26 -464.306850 0.0000 BFGS: 9995 13:42:26 -464.306849 0.0000 BFGS: 9996 13:42:26 -464.306850 0.0000 BFGS: 9997 13:42:26 -464.306850 0.0000 BFGS: 9998 13:42:26 -464.306828 0.0000 BFGS: 9999 13:42:26 -464.306850 0.0000 BFGS: 10000 13:42:26 -464.306850 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.28904193745133e-07 eV/Angstrom Maximum stress component: 7.595275426938398e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.16896912e-01 2.83103078e-01 3.76211357e-01] [2.83103088e-01 7.16896922e-01 3.76211357e-01] [2.83103078e-01 2.83103088e-01 6.23788643e-01] [7.16896922e-01 7.16896912e-01 6.23788643e-01] [2.16896912e-01 7.83103078e-01 8.76211357e-01] [7.83103088e-01 2.16896922e-01 8.76211357e-01] [7.83103078e-01 7.83103088e-01 1.23788643e-01] [2.16896922e-01 2.16896912e-01 1.23788643e-01] [5.00000003e-01 2.90673780e-01 9.99999988e-01] [4.99999997e-01 7.09326220e-01 9.99999988e-01] [2.90673780e-01 4.99999997e-01 1.17220350e-08] [7.09326220e-01 5.00000003e-01 1.17220350e-08] [2.99723033e-09 7.90673780e-01 4.99999988e-01] [9.99999997e-01 2.09326220e-01 4.99999988e-01] [7.90673780e-01 9.99999997e-01 5.00000012e-01] [2.09326220e-01 2.99723013e-09 5.00000012e-01] [6.77970076e-01 3.22029926e-01 6.88565055e-02] [3.22029924e-01 6.77970074e-01 6.88565055e-02] [3.22029926e-01 3.22029924e-01 9.31143495e-01] [6.77970074e-01 6.77970076e-01 9.31143495e-01] [1.77970076e-01 8.22029926e-01 5.68856505e-01] [8.22029924e-01 1.77970074e-01 5.68856505e-01] [8.22029926e-01 8.22029924e-01 4.31143495e-01] [1.77970074e-01 1.77970076e-01 4.31143495e-01]] cellpar = Cell([[8.679567371967119, -3.621018383602352e-18, -1.514895913129819e-34], [3.621018383602396e-18, 8.679567371967119, 5.650542629632091e-18], [8.93368782119375e-35, 3.2917763159215723e-18, 4.9576739354245625]]) forces = [[ 8.76245984e-08 -1.01502053e-07 -4.29179046e-08] [-8.76245984e-08 1.01502053e-07 -4.29179046e-08] [-1.01502053e-07 -8.76245984e-08 4.29179046e-08] [ 1.01502053e-07 8.76245984e-08 4.29179046e-08] [ 8.76245984e-08 -1.01502053e-07 -4.29179046e-08] [-8.76245984e-08 1.01502053e-07 -4.29179046e-08] [-1.01502053e-07 -8.76245984e-08 4.29179046e-08] [ 1.01502053e-07 8.76245984e-08 4.29179046e-08] [-8.56977553e-08 2.95319134e-08 -2.35426787e-08] [ 8.56977553e-08 -2.95319134e-08 -2.35426787e-08] [ 2.95319134e-08 8.56977553e-08 2.35426787e-08] [-2.95319134e-08 -8.56977553e-08 2.35426787e-08] [-8.56977553e-08 2.95319134e-08 -2.35426787e-08] [ 8.56977553e-08 -2.95319134e-08 -2.35426787e-08] [ 2.95319134e-08 8.56977553e-08 2.35426787e-08] [-2.95319134e-08 -8.56977553e-08 2.35426787e-08] [ 3.28904194e-07 -2.23766043e-07 2.57703938e-07] [-3.28904194e-07 2.23766043e-07 2.57703938e-07] [-2.23766043e-07 -3.28904194e-07 -2.57703938e-07] [ 2.23766043e-07 3.28904194e-07 -2.57703938e-07] [ 3.28904194e-07 -2.23766043e-07 2.57703938e-07] [-3.28904194e-07 2.23766043e-07 2.57703938e-07] [-2.23766043e-07 -3.28904194e-07 -2.57703938e-07] [ 2.23766043e-07 3.28904194e-07 -2.57703938e-07]] stress = [ 4.96187449e-08 4.96187449e-08 7.59527543e-08 -1.34551958e-25 1.83326140e-32 9.96986870e-43] energy per atom = -19.346118765231036 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_tI24_82_2g_g, while relaxed is A2B_tI24_121_fi_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.