element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_63_def3g_2c2g Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x4', 'y5', 'z5', 'x6', 'y6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.1001', '1.2709342', '0.37459309', '0.38053741', '0.72420645', '0.73276095', '0.32844391', '0.9994081', '0.40656221', '0.93327103', '0.59187686', '0.27839884', '0.22975944', '0.876952', '0.29368312', '0.95204216', '0.7059022', '0.28869502'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.73276095 0. 0. ] [0. 0.32844391 0.9994081 ] [0.40656221 0.93327103 0.25 ] [0.59187686 0.27839884 0.25 ] [0.22975944 0.876952 0.25 ] [0. 0.38053741 0.25 ] [0. 0.72420645 0.25 ] [0.29368312 0.95204216 0.25 ] [0.7059022 0.28869502 0.25 ]] spacegroup = 63 cell = [[14.1001, 0, 0], [0, 17.9203, 0], [0, 0, 5.2818]] ========================================= Step Time Energy fmax BFGS: 0 00:55:34 -472.890167 0.9783 BFGS: 1 00:55:35 -473.192641 0.8101 BFGS: 2 00:55:35 -473.835829 0.5097 BFGS: 3 00:55:35 -473.991129 0.5603 BFGS: 4 00:55:36 -474.079694 0.3253 BFGS: 5 00:55:37 -474.123945 0.2662 BFGS: 6 00:55:37 -474.152974 0.2538 BFGS: 7 00:55:38 -474.177797 0.2491 BFGS: 8 00:55:38 -474.205981 0.2572 BFGS: 9 00:55:38 -474.234906 0.2725 BFGS: 10 00:55:39 -474.273078 0.2901 BFGS: 11 00:55:40 -474.320361 0.2995 BFGS: 12 00:55:40 -474.364972 0.3004 BFGS: 13 00:55:41 -474.406445 0.2897 BFGS: 14 00:55:41 -474.451553 0.3636 BFGS: 15 00:55:41 -474.494274 0.4382 BFGS: 16 00:55:42 -474.539196 0.4466 BFGS: 17 00:55:42 -474.583959 0.3907 BFGS: 18 00:55:42 -474.625859 0.3029 BFGS: 19 00:55:43 -474.663014 0.2760 BFGS: 20 00:55:43 -474.698542 0.2761 BFGS: 21 00:55:43 -474.731755 0.2748 BFGS: 22 00:55:44 -474.764498 0.2722 BFGS: 23 00:55:45 -474.797941 0.2825 BFGS: 24 00:55:45 -474.835049 0.2750 BFGS: 25 00:55:46 -474.869191 0.2704 BFGS: 26 00:55:46 -474.901049 0.2757 BFGS: 27 00:55:47 -474.931434 0.2731 BFGS: 28 00:55:47 -474.960765 0.2648 BFGS: 29 00:55:47 -474.988945 0.2375 BFGS: 30 00:55:47 -475.015050 0.2231 BFGS: 31 00:55:48 -475.041154 0.2087 BFGS: 32 00:55:48 -475.066849 0.1921 BFGS: 33 00:55:49 -475.092654 0.1757 BFGS: 34 00:55:49 -475.122254 0.2102 BFGS: 35 00:55:49 -475.150208 0.1920 BFGS: 36 00:55:50 -475.173873 0.1591 BFGS: 37 00:55:50 -475.193406 0.1416 BFGS: 38 00:55:50 -475.201385 0.1199 BFGS: 39 00:55:51 -475.203379 0.1243 BFGS: 40 00:55:51 -475.206650 0.1267 BFGS: 41 00:55:51 -475.225507 0.2175 BFGS: 42 00:55:51 -475.241639 0.2356 BFGS: 43 00:55:52 -475.257288 0.2229 BFGS: 44 00:55:52 -475.272742 0.1955 BFGS: 45 00:55:53 -475.287504 0.1562 BFGS: 46 00:55:53 -475.300869 0.1297 BFGS: 47 00:55:53 -475.311887 0.0944 BFGS: 48 00:55:54 -475.319487 0.0504 BFGS: 49 00:55:54 -475.318797 0.0483 BFGS: 50 00:55:55 -475.319114 0.0473 BFGS: 51 00:55:55 -475.320366 0.0456 BFGS: 52 00:55:55 -475.319884 0.0456 BFGS: 53 00:55:56 -475.320749 0.0453 BFGS: 54 00:55:56 -475.320171 0.0462 BFGS: 55 00:55:57 -475.322739 0.0433 BFGS: 56 00:55:57 -475.325137 0.0407 BFGS: 57 00:55:57 -475.328112 0.0415 BFGS: 58 00:55:58 -475.330403 0.0471 BFGS: 59 00:55:58 -475.332313 0.0618 BFGS: 60 00:55:59 -475.333492 0.0690 BFGS: 61 00:55:59 -475.336466 0.0667 BFGS: 62 00:55:59 -475.337421 0.0578 BFGS: 63 00:56:00 -475.338008 0.0541 BFGS: 64 00:56:00 -475.338877 0.0629 BFGS: 65 00:56:00 -475.339692 0.0644 BFGS: 66 00:56:01 -475.340769 0.0664 BFGS: 67 00:56:01 -475.340919 0.0485 BFGS: 68 00:56:01 -475.341434 0.0349 BFGS: 69 00:56:02 -475.342215 0.0339 BFGS: 70 00:56:02 -475.342372 0.0458 BFGS: 71 00:56:02 -475.342358 0.0307 BFGS: 72 00:56:03 -475.342173 0.0306 BFGS: 73 00:56:03 -475.342044 0.0309 BFGS: 74 00:56:03 -475.341479 0.0315 BFGS: 75 00:56:04 -475.341053 0.0236 BFGS: 76 00:56:04 -475.340826 0.0129 BFGS: 77 00:56:04 -475.340933 0.0098 BFGS: 78 00:56:05 -475.341020 0.0096 BFGS: 79 00:56:05 -475.341046 0.0096 BFGS: 80 00:56:05 -475.341038 0.0096 BFGS: 81 00:56:06 -475.341009 0.0099 BFGS: 82 00:56:06 -475.340997 0.0099 BFGS: 83 00:56:06 -475.340931 0.0101 BFGS: 84 00:56:07 -475.340870 0.0101 BFGS: 85 00:56:07 -475.340706 0.0094 BFGS: 86 00:56:08 -475.340492 0.0080 BFGS: 87 00:56:08 -475.340285 0.0059 BFGS: 88 00:56:08 -475.340230 0.0048 BFGS: 89 00:56:09 -475.340257 0.0047 BFGS: 90 00:56:09 -475.340273 0.0049 BFGS: 91 00:56:10 -475.340283 0.0050 BFGS: 92 00:56:10 -475.340294 0.0053 BFGS: 93 00:56:11 -475.340303 0.0056 BFGS: 94 00:56:11 -475.340311 0.0062 BFGS: 95 00:56:11 -475.340314 0.0070 BFGS: 96 00:56:12 -475.340306 0.0080 BFGS: 97 00:56:12 -475.340280 0.0087 BFGS: 98 00:56:12 -475.340230 0.0076 BFGS: 99 00:56:13 -475.340184 0.0041 BFGS: 100 00:56:13 -475.340177 0.0009 BFGS: 101 00:56:14 -475.340189 0.0001 BFGS: 102 00:56:14 -475.340194 0.0000 BFGS: 103 00:56:14 -475.340195 0.0000 BFGS: 104 00:56:15 -475.340195 0.0001 BFGS: 105 00:56:15 -475.340197 0.0003 BFGS: 106 00:56:15 -475.340195 0.0000 BFGS: 107 00:56:16 -475.340195 0.0000 BFGS: 108 00:56:16 -475.340195 0.0000 BFGS: 109 00:56:17 -475.340195 0.0000 BFGS: 110 00:56:17 -475.340195 0.0000 BFGS: 111 00:56:18 -475.340195 0.0000 BFGS: 112 00:56:18 -475.340195 0.0000 BFGS: 113 00:56:18 -475.341267 0.0212 BFGS: 114 00:56:19 -475.340195 0.0000 BFGS: 115 00:56:19 -475.340195 0.0000 BFGS: 116 00:56:19 -475.340195 0.0000 BFGS: 117 00:56:20 -475.340195 0.0000 BFGS: 118 00:56:20 -475.340195 0.0000 BFGS: 119 00:56:20 -475.340195 0.0000 BFGS: 120 00:56:21 -475.340195 0.0000 BFGS: 121 00:56:21 -475.340195 0.0000 BFGS: 122 00:56:21 -475.340195 0.0000 BFGS: 123 00:56:22 -475.340195 0.0000 BFGS: 124 00:56:22 -475.340195 0.0001 BFGS: 125 00:56:22 -475.340195 0.0000 BFGS: 126 00:56:22 -475.340195 0.0000 BFGS: 127 00:56:23 -475.340195 0.0000 BFGS: 128 00:56:23 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0.0000 BFGS: 155 00:56:34 -475.340195 0.0000 BFGS: 156 00:56:34 -475.340195 0.0000 BFGS: 157 00:56:35 -475.340195 0.0000 BFGS: 158 00:56:35 -475.340195 0.0000 BFGS: 159 00:56:36 -475.340195 0.0000 BFGS: 160 00:56:36 -475.340195 0.0000 BFGS: 161 00:56:36 -475.340195 0.0000 BFGS: 162 00:56:37 -475.340195 0.0000 BFGS: 163 00:56:37 -475.340195 0.0000 BFGS: 164 00:56:38 -475.340195 0.0000 BFGS: 165 00:56:38 -475.340195 0.0000 BFGS: 166 00:56:39 -475.340195 0.0000 BFGS: 167 00:56:39 -475.340195 0.0000 BFGS: 168 00:56:39 -475.340195 0.0000 BFGS: 169 00:56:40 -475.340195 0.0000 BFGS: 170 00:56:40 -475.340195 0.0000 BFGS: 171 00:56:40 -475.340195 0.0000 BFGS: 172 00:56:41 -475.340195 0.0001 BFGS: 173 00:56:41 -475.340195 0.0000 BFGS: 174 00:56:42 -475.340195 0.0000 BFGS: 175 00:56:42 -475.340195 0.0000 BFGS: 176 00:56:42 -475.340195 0.0001 BFGS: 177 00:56:42 -475.340195 0.0000 BFGS: 178 00:56:43 -475.340195 0.0000 BFGS: 179 00:56:43 -475.340195 0.0000 BFGS: 180 00:56:44 -475.340195 0.0001 BFGS: 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0.0000 BFGS: 234 00:57:08 -475.340195 0.0000 BFGS: 235 00:57:08 -475.340195 0.0000 BFGS: 236 00:57:08 -475.340195 0.0000 BFGS: 237 00:57:09 -475.340195 0.0001 BFGS: 238 00:57:10 -475.340195 0.0000 BFGS: 239 00:57:10 -475.340195 0.0000 BFGS: 240 00:57:11 -475.340195 0.0001 BFGS: 241 00:57:11 -475.340195 0.0000 BFGS: 242 00:57:11 -475.340195 0.0001 BFGS: 243 00:57:12 -475.340195 0.0000 BFGS: 244 00:57:12 -475.340195 0.0000 BFGS: 245 00:57:13 -475.340195 0.0001 BFGS: 246 00:57:13 -475.340195 0.0000 BFGS: 247 00:57:14 -475.340195 0.0000 BFGS: 248 00:57:14 -475.340195 0.0000 BFGS: 249 00:57:15 -475.340195 0.0000 BFGS: 250 00:57:15 -475.340195 0.0000 BFGS: 251 00:57:16 -475.340195 0.0000 BFGS: 252 00:57:16 -475.340195 0.0000 BFGS: 253 00:57:17 -475.340195 0.0000 BFGS: 254 00:57:17 -475.340195 0.0000 BFGS: 255 00:57:18 -475.340195 0.0000 BFGS: 256 00:57:18 -475.340195 0.0000 BFGS: 257 00:57:18 -475.340195 0.0000 BFGS: 258 00:57:18 -475.340195 0.0000 BFGS: 259 00:57:19 -475.340195 0.0000 BFGS: 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01:30:31 -475.340195 0.0000 BFGS: 9745 01:30:31 -475.340195 0.0000 BFGS: 9746 01:30:31 -475.340195 0.0000 BFGS: 9747 01:30:32 -475.340195 0.0001 BFGS: 9748 01:30:32 -475.340195 0.0000 BFGS: 9749 01:30:32 -475.340195 0.0000 BFGS: 9750 01:30:32 -475.340195 0.0000 BFGS: 9751 01:30:32 -475.340195 0.0000 BFGS: 9752 01:30:33 -475.340195 0.0000 BFGS: 9753 01:30:33 -475.340195 0.0001 BFGS: 9754 01:30:33 -475.340195 0.0000 BFGS: 9755 01:30:33 -475.340195 0.0000 BFGS: 9756 01:30:33 -475.340195 0.0000 BFGS: 9757 01:30:33 -475.340195 0.0000 BFGS: 9758 01:30:34 -475.340195 0.0000 BFGS: 9759 01:30:34 -475.340195 0.0001 BFGS: 9760 01:30:34 -475.340195 0.0001 BFGS: 9761 01:30:34 -475.340195 0.0000 BFGS: 9762 01:30:34 -475.340195 0.0000 BFGS: 9763 01:30:35 -475.340195 0.0000 BFGS: 9764 01:30:35 -475.340195 0.0000 BFGS: 9765 01:30:35 -475.340195 0.0001 BFGS: 9766 01:30:35 -475.340195 0.0001 BFGS: 9767 01:30:35 -475.340195 0.0001 BFGS: 9768 01:30:35 -475.340195 0.0000 BFGS: 9769 01:30:36 -475.340195 0.0001 BFGS: 9770 01:30:36 -475.340195 0.0001 BFGS: 9771 01:30:36 -475.340195 0.0000 BFGS: 9772 01:30:36 -475.340195 0.0001 BFGS: 9773 01:30:36 -475.340195 0.0000 BFGS: 9774 01:30:36 -475.340195 0.0000 BFGS: 9775 01:30:36 -475.340195 0.0000 BFGS: 9776 01:30:37 -475.340195 0.0000 BFGS: 9777 01:30:37 -475.340195 0.0000 BFGS: 9778 01:30:37 -475.340195 0.0000 BFGS: 9779 01:30:37 -475.340195 0.0000 BFGS: 9780 01:30:37 -475.340195 0.0000 BFGS: 9781 01:30:38 -475.340195 0.0000 BFGS: 9782 01:30:38 -475.340195 0.0000 BFGS: 9783 01:30:38 -475.340195 0.0000 BFGS: 9784 01:30:38 -475.340195 0.0001 BFGS: 9785 01:30:38 -475.340195 0.0000 BFGS: 9786 01:30:38 -475.340195 0.0001 BFGS: 9787 01:30:39 -475.340195 0.0000 BFGS: 9788 01:30:39 -475.340195 0.0000 BFGS: 9789 01:30:39 -475.340195 0.0000 BFGS: 9790 01:30:39 -475.340195 0.0000 BFGS: 9791 01:30:39 -475.340195 0.0001 BFGS: 9792 01:30:39 -475.340195 0.0000 BFGS: 9793 01:30:40 -475.340195 0.0000 BFGS: 9794 01:30:40 -475.340195 0.0001 BFGS: 9795 01:30:40 -475.340195 0.0001 BFGS: 9796 01:30:40 -475.340195 0.0001 BFGS: 9797 01:30:40 -475.340195 0.0000 BFGS: 9798 01:30:40 -475.340195 0.0001 BFGS: 9799 01:30:40 -475.340195 0.0001 BFGS: 9800 01:30:40 -475.340195 0.0001 BFGS: 9801 01:30:41 -475.340195 0.0000 BFGS: 9802 01:30:41 -475.340195 0.0000 BFGS: 9803 01:30:41 -475.340195 0.0000 BFGS: 9804 01:30:41 -475.340195 0.0000 BFGS: 9805 01:30:41 -475.340195 0.0000 BFGS: 9806 01:30:41 -475.340195 0.0000 BFGS: 9807 01:30:42 -475.340195 0.0000 BFGS: 9808 01:30:42 -475.340195 0.0000 BFGS: 9809 01:30:42 -475.340195 0.0000 BFGS: 9810 01:30:42 -475.340195 0.0000 BFGS: 9811 01:30:42 -475.340195 0.0001 BFGS: 9812 01:30:42 -475.340195 0.0000 BFGS: 9813 01:30:43 -475.340195 0.0001 BFGS: 9814 01:30:43 -475.340195 0.0000 BFGS: 9815 01:30:43 -475.340195 0.0001 BFGS: 9816 01:30:43 -475.340195 0.0000 BFGS: 9817 01:30:43 -475.340195 0.0001 BFGS: 9818 01:30:44 -475.340195 0.0000 BFGS: 9819 01:30:44 -475.340195 0.0000 BFGS: 9820 01:30:44 -475.340195 0.0000 BFGS: 9821 01:30:45 -475.340195 0.0000 BFGS: 9822 01:30:45 -475.340195 0.0000 BFGS: 9823 01:30:45 -475.340195 0.0000 BFGS: 9824 01:30:45 -475.340195 0.0000 BFGS: 9825 01:30:46 -475.340195 0.0001 BFGS: 9826 01:30:46 -475.340195 0.0001 BFGS: 9827 01:30:46 -475.340195 0.0001 BFGS: 9828 01:30:46 -475.340195 0.0001 BFGS: 9829 01:30:46 -475.340195 0.0000 BFGS: 9830 01:30:46 -475.340195 0.0000 BFGS: 9831 01:30:47 -475.340195 0.0000 BFGS: 9832 01:30:47 -475.340195 0.0001 BFGS: 9833 01:30:47 -475.340195 0.0000 BFGS: 9834 01:30:47 -475.340195 0.0000 BFGS: 9835 01:30:47 -475.340195 0.0000 BFGS: 9836 01:30:47 -475.340195 0.0000 BFGS: 9837 01:30:47 -475.340195 0.0001 BFGS: 9838 01:30:47 -475.340195 0.0000 BFGS: 9839 01:30:48 -475.340195 0.0000 BFGS: 9840 01:30:48 -475.340195 0.0000 BFGS: 9841 01:30:48 -475.340195 0.0000 BFGS: 9842 01:30:48 -475.340195 0.0000 BFGS: 9843 01:30:48 -475.340195 0.0000 BFGS: 9844 01:30:49 -475.340195 0.0001 BFGS: 9845 01:30:49 -475.340195 0.0001 BFGS: 9846 01:30:49 -475.340195 0.0000 BFGS: 9847 01:30:49 -475.340195 0.0000 BFGS: 9848 01:30:49 -475.340195 0.0000 BFGS: 9849 01:30:49 -475.340195 0.0000 BFGS: 9850 01:30:49 -475.340195 0.0001 BFGS: 9851 01:30:50 -475.340195 0.0000 BFGS: 9852 01:30:50 -475.340195 0.0000 BFGS: 9853 01:30:50 -475.340195 0.0001 BFGS: 9854 01:30:50 -475.340195 0.0001 BFGS: 9855 01:30:51 -475.340195 0.0000 BFGS: 9856 01:30:51 -475.340195 0.0000 BFGS: 9857 01:30:51 -475.340195 0.0000 BFGS: 9858 01:30:51 -475.340195 0.0000 BFGS: 9859 01:30:52 -475.340195 0.0000 BFGS: 9860 01:30:52 -475.340195 0.0000 BFGS: 9861 01:30:52 -475.340195 0.0000 BFGS: 9862 01:30:52 -475.340195 0.0000 BFGS: 9863 01:30:52 -475.340195 0.0001 BFGS: 9864 01:30:52 -475.340195 0.0000 BFGS: 9865 01:30:53 -475.340195 0.0000 BFGS: 9866 01:30:53 -475.340195 0.0000 BFGS: 9867 01:30:53 -475.340195 0.0001 BFGS: 9868 01:30:53 -475.340195 0.0000 BFGS: 9869 01:30:53 -475.340195 0.0000 BFGS: 9870 01:30:53 -475.340195 0.0000 BFGS: 9871 01:30:54 -475.340195 0.0000 BFGS: 9872 01:30:54 -475.340195 0.0001 BFGS: 9873 01:30:54 -475.340195 0.0000 BFGS: 9874 01:30:54 -475.340195 0.0000 BFGS: 9875 01:30:54 -475.340195 0.0000 BFGS: 9876 01:30:54 -475.340195 0.0000 BFGS: 9877 01:30:54 -475.340195 0.0000 BFGS: 9878 01:30:55 -475.340195 0.0000 BFGS: 9879 01:30:55 -475.340195 0.0000 BFGS: 9880 01:30:55 -475.340195 0.0000 BFGS: 9881 01:30:55 -475.340195 0.0001 BFGS: 9882 01:30:55 -475.340195 0.0000 BFGS: 9883 01:30:55 -475.340195 0.0001 BFGS: 9884 01:30:56 -475.340195 0.0000 BFGS: 9885 01:30:56 -475.340195 0.0001 BFGS: 9886 01:30:56 -475.340195 0.0000 BFGS: 9887 01:30:56 -475.340195 0.0000 BFGS: 9888 01:30:56 -475.340195 0.0001 BFGS: 9889 01:30:56 -475.340195 0.0000 BFGS: 9890 01:30:57 -475.340195 0.0000 BFGS: 9891 01:30:57 -475.340195 0.0000 BFGS: 9892 01:30:57 -475.340195 0.0000 BFGS: 9893 01:30:57 -475.340195 0.0000 BFGS: 9894 01:30:57 -475.340195 0.0000 BFGS: 9895 01:30:58 -475.340195 0.0000 BFGS: 9896 01:30:58 -475.340195 0.0000 BFGS: 9897 01:30:58 -475.340195 0.0001 BFGS: 9898 01:30:58 -475.340195 0.0000 BFGS: 9899 01:30:58 -475.340195 0.0000 BFGS: 9900 01:30:59 -475.340195 0.0001 BFGS: 9901 01:30:59 -475.340195 0.0000 BFGS: 9902 01:30:59 -475.340195 0.0001 BFGS: 9903 01:30:59 -475.340195 0.0000 BFGS: 9904 01:30:59 -475.340195 0.0000 BFGS: 9905 01:30:59 -475.340195 0.0000 BFGS: 9906 01:31:00 -475.340195 0.0001 BFGS: 9907 01:31:00 -475.340195 0.0000 BFGS: 9908 01:31:00 -475.340195 0.0000 BFGS: 9909 01:31:00 -475.340195 0.0000 BFGS: 9910 01:31:00 -475.340195 0.0000 BFGS: 9911 01:31:00 -475.340195 0.0000 BFGS: 9912 01:31:01 -475.340195 0.0000 BFGS: 9913 01:31:01 -475.340195 0.0000 BFGS: 9914 01:31:01 -475.340195 0.0000 BFGS: 9915 01:31:01 -475.340195 0.0000 BFGS: 9916 01:31:01 -475.340195 0.0000 BFGS: 9917 01:31:02 -475.340195 0.0000 BFGS: 9918 01:31:02 -475.340195 0.0001 BFGS: 9919 01:31:02 -475.340195 0.0000 BFGS: 9920 01:31:02 -475.340195 0.0000 BFGS: 9921 01:31:02 -475.340195 0.0000 BFGS: 9922 01:31:02 -475.340195 0.0000 BFGS: 9923 01:31:02 -475.340195 0.0000 BFGS: 9924 01:31:03 -475.340195 0.0001 BFGS: 9925 01:31:03 -475.340195 0.0000 BFGS: 9926 01:31:03 -475.340195 0.0001 BFGS: 9927 01:31:03 -475.340195 0.0000 BFGS: 9928 01:31:03 -475.340195 0.0000 BFGS: 9929 01:31:03 -475.340195 0.0000 BFGS: 9930 01:31:03 -475.340195 0.0000 BFGS: 9931 01:31:04 -475.340195 0.0000 BFGS: 9932 01:31:04 -475.340195 0.0001 BFGS: 9933 01:31:04 -475.340195 0.0000 BFGS: 9934 01:31:04 -475.340195 0.0001 BFGS: 9935 01:31:04 -475.340195 0.0000 BFGS: 9936 01:31:04 -475.340195 0.0000 BFGS: 9937 01:31:05 -475.340195 0.0000 BFGS: 9938 01:31:05 -475.340195 0.0000 BFGS: 9939 01:31:05 -475.340195 0.0000 BFGS: 9940 01:31:05 -475.340195 0.0000 BFGS: 9941 01:31:05 -475.340195 0.0000 BFGS: 9942 01:31:05 -475.340195 0.0001 BFGS: 9943 01:31:06 -475.340195 0.0000 BFGS: 9944 01:31:06 -475.340195 0.0000 BFGS: 9945 01:31:06 -475.340195 0.0000 BFGS: 9946 01:31:06 -475.340195 0.0000 BFGS: 9947 01:31:06 -475.340195 0.0000 BFGS: 9948 01:31:06 -475.340195 0.0000 BFGS: 9949 01:31:06 -475.340195 0.0000 BFGS: 9950 01:31:06 -475.340195 0.0000 BFGS: 9951 01:31:06 -475.340195 0.0000 BFGS: 9952 01:31:06 -475.340195 0.0001 BFGS: 9953 01:31:06 -475.340195 0.0000 BFGS: 9954 01:31:06 -475.340195 0.0000 BFGS: 9955 01:31:06 -475.340195 0.0000 BFGS: 9956 01:31:06 -475.340195 0.0000 BFGS: 9957 01:31:07 -475.340195 0.0000 BFGS: 9958 01:31:07 -475.340195 0.0000 BFGS: 9959 01:31:07 -475.340195 0.0001 BFGS: 9960 01:31:07 -475.340195 0.0000 BFGS: 9961 01:31:07 -475.340195 0.0000 BFGS: 9962 01:31:07 -475.340195 0.0000 BFGS: 9963 01:31:07 -475.340195 0.0000 BFGS: 9964 01:31:07 -475.340195 0.0001 BFGS: 9965 01:31:07 -475.340195 0.0001 BFGS: 9966 01:31:07 -475.340195 0.0001 BFGS: 9967 01:31:07 -475.340195 0.0000 BFGS: 9968 01:31:07 -475.340195 0.0001 BFGS: 9969 01:31:07 -475.340195 0.0001 BFGS: 9970 01:31:07 -475.340195 0.0000 BFGS: 9971 01:31:08 -475.340195 0.0001 BFGS: 9972 01:31:08 -475.340195 0.0000 BFGS: 9973 01:31:08 -475.340195 0.0000 BFGS: 9974 01:31:08 -475.340195 0.0000 BFGS: 9975 01:31:08 -475.340195 0.0000 BFGS: 9976 01:31:08 -475.340195 0.0000 BFGS: 9977 01:31:08 -475.340195 0.0000 BFGS: 9978 01:31:08 -475.340195 0.0000 BFGS: 9979 01:31:08 -475.340195 0.0000 BFGS: 9980 01:31:08 -475.340195 0.0000 BFGS: 9981 01:31:08 -475.340195 0.0000 BFGS: 9982 01:31:08 -475.340195 0.0001 BFGS: 9983 01:31:08 -475.340195 0.0001 BFGS: 9984 01:31:09 -475.340195 0.0000 BFGS: 9985 01:31:09 -475.340195 0.0000 BFGS: 9986 01:31:09 -475.340195 0.0000 BFGS: 9987 01:31:09 -475.340195 0.0000 BFGS: 9988 01:31:09 -475.340195 0.0000 BFGS: 9989 01:31:09 -475.340195 0.0000 BFGS: 9990 01:31:09 -475.340195 0.0000 BFGS: 9991 01:31:09 -475.340195 0.0000 BFGS: 9992 01:31:09 -475.340195 0.0000 BFGS: 9993 01:31:09 -475.340195 0.0000 BFGS: 9994 01:31:09 -475.340195 0.0001 BFGS: 9995 01:31:09 -475.340195 0.0000 BFGS: 9996 01:31:09 -475.340195 0.0000 BFGS: 9997 01:31:10 -475.340195 0.0000 BFGS: 9998 01:31:10 -475.340195 0.0000 BFGS: 9999 01:31:10 -475.340195 0.0000 BFGS: 10000 01:31:10 -475.340195 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 3.59394439167627e-06 eV/Angstrom Maximum stress component: 3.735928444482938e-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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 6.85176641e-35] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 1.40853037e-35] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 4.17614672e-35] [7.26259021e-01 1.00000000e+00 0.00000000e+00] [2.73740979e-01 1.00000000e+00 5.00000000e-01] [2.26259021e-01 5.00000000e-01 0.00000000e+00] [7.73740979e-01 5.00000000e-01 5.00000000e-01] [2.73740979e-01 1.00000000e+00 1.94634462e-36] [7.26259021e-01 1.00000000e+00 5.00000000e-01] [7.73740979e-01 5.00000000e-01 1.56357690e-36] [2.26259021e-01 5.00000000e-01 5.00000000e-01] [5.52594736e-37 3.26840419e-01 9.98279852e-01] [0.00000000e+00 6.73159581e-01 4.98279852e-01] [0.00000000e+00 3.26840419e-01 5.01720148e-01] [0.00000000e+00 6.73159581e-01 1.72014753e-03] [5.00000000e-01 8.26840419e-01 9.98279852e-01] [5.00000000e-01 1.73159581e-01 4.98279852e-01] [5.00000000e-01 8.26840419e-01 5.01720148e-01] [5.00000000e-01 1.73159581e-01 1.72014753e-03] [4.06309312e-01 9.29439498e-01 2.50000000e-01] [5.93690688e-01 7.05605019e-02 7.50000000e-01] [5.93690688e-01 9.29439498e-01 2.50000000e-01] [4.06309312e-01 7.05605019e-02 7.50000000e-01] [9.06309312e-01 4.29439498e-01 2.50000000e-01] [9.36906875e-02 5.70560502e-01 7.50000000e-01] [9.36906875e-02 4.29439498e-01 2.50000000e-01] [9.06309312e-01 5.70560502e-01 7.50000000e-01] [5.93011683e-01 2.78304340e-01 2.50000000e-01] [4.06988317e-01 7.21695660e-01 7.50000000e-01] [4.06988317e-01 2.78304340e-01 2.50000000e-01] [5.93011683e-01 7.21695660e-01 7.50000000e-01] [9.30116828e-02 7.78304340e-01 2.50000000e-01] [9.06988317e-01 2.21695660e-01 7.50000000e-01] [9.06988317e-01 7.78304340e-01 2.50000000e-01] [9.30116828e-02 2.21695660e-01 7.50000000e-01] [2.37225081e-01 8.74828413e-01 2.50000000e-01] [7.62774919e-01 1.25171587e-01 7.50000000e-01] [7.62774919e-01 8.74828413e-01 2.50000000e-01] [2.37225081e-01 1.25171587e-01 7.50000000e-01] [7.37225081e-01 3.74828413e-01 2.50000000e-01] [2.62774919e-01 6.25171587e-01 7.50000000e-01] [2.62774919e-01 3.74828413e-01 2.50000000e-01] [7.37225081e-01 6.25171587e-01 7.50000000e-01] [1.02272060e-36 3.78004673e-01 2.50000000e-01] [0.00000000e+00 6.21995327e-01 7.50000000e-01] [5.00000000e-01 8.78004673e-01 2.50000000e-01] [5.00000000e-01 1.21995327e-01 7.50000000e-01] [5.08154321e-37 7.26551537e-01 2.50000000e-01] [0.00000000e+00 2.73448463e-01 7.50000000e-01] [5.00000000e-01 2.26551537e-01 2.50000000e-01] [5.00000000e-01 7.73448463e-01 7.50000000e-01] [2.95075594e-01 9.51592428e-01 2.50000000e-01] [7.04924406e-01 4.84075725e-02 7.50000000e-01] [7.04924406e-01 9.51592428e-01 2.50000000e-01] [2.95075594e-01 4.84075725e-02 7.50000000e-01] [7.95075594e-01 4.51592428e-01 2.50000000e-01] [2.04924406e-01 5.48407572e-01 7.50000000e-01] [2.04924406e-01 4.51592428e-01 2.50000000e-01] [7.95075594e-01 5.48407572e-01 7.50000000e-01] [7.06255787e-01 2.89093696e-01 2.50000000e-01] [2.93744213e-01 7.10906304e-01 7.50000000e-01] [2.93744213e-01 2.89093696e-01 2.50000000e-01] [7.06255787e-01 7.10906304e-01 7.50000000e-01] [2.06255787e-01 7.89093696e-01 2.50000000e-01] [7.93744213e-01 2.10906304e-01 7.50000000e-01] [7.93744213e-01 7.89093696e-01 2.50000000e-01] [2.06255787e-01 2.10906304e-01 7.50000000e-01]] cellpar = Cell([[13.727199664438814, 1.5646532426388736e-36, 0.0], [-8.029865155619261e-37, 17.763774304772575, 0.0], [0.0, 0.0, 5.145842476062451]]) forces = [[ 2.49807215e-22 -3.23264694e-22 -1.80902998e-23] [ 2.27097469e-23 8.81630983e-23 -1.06413528e-23] [ 1.13548734e-22 -1.17550798e-22 -3.19240585e-24] [ 4.54194937e-23 -5.87753988e-23 0.00000000e+00] [-6.81292406e-23 -2.93876994e-23 3.19240585e-24] [-2.49807215e-22 -3.82040092e-22 -2.12827057e-24] [ 2.27097469e-23 -2.93876994e-22 -7.44894698e-24] [ 1.36258481e-22 4.11427792e-22 2.12827057e-24] [-1.11846761e-06 -1.27485140e-43 0.00000000e+00] [ 1.11846761e-06 1.27485140e-43 0.00000000e+00] [-1.11846761e-06 -1.27485140e-43 0.00000000e+00] [ 1.11846761e-06 1.27485140e-43 0.00000000e+00] [ 1.11846761e-06 1.27485140e-43 0.00000000e+00] [-1.11846761e-06 -1.27485140e-43 0.00000000e+00] [ 1.11846761e-06 1.27485140e-43 0.00000000e+00] [-1.11846761e-06 -1.27485140e-43 0.00000000e+00] [ 1.52727288e-44 -3.37865334e-07 -3.74258273e-07] [-1.52727288e-44 3.37865334e-07 -3.74258273e-07] [ 1.52727288e-44 -3.37865334e-07 3.74258273e-07] [-1.52727288e-44 3.37865334e-07 3.74258273e-07] [ 1.52727288e-44 -3.37865334e-07 -3.74258273e-07] [-1.52727288e-44 3.37865334e-07 -3.74258273e-07] [ 1.52727288e-44 -3.37865334e-07 3.74258273e-07] [-1.52727288e-44 3.37865334e-07 3.74258273e-07] [-1.44149210e-06 2.12323890e-06 0.00000000e+00] [ 1.44149210e-06 -2.12323890e-06 2.53709622e-31] [ 1.44149210e-06 2.12323890e-06 -2.53709622e-31] [-1.44149210e-06 -2.12323890e-06 0.00000000e+00] [-1.44149210e-06 2.12323890e-06 0.00000000e+00] [ 1.44149210e-06 -2.12323890e-06 3.17137028e-31] [ 1.44149210e-06 2.12323890e-06 -3.17137028e-31] [-1.44149210e-06 -2.12323890e-06 0.00000000e+00] [ 1.16408997e-06 2.04539255e-06 -1.26854811e-31] [-1.16408997e-06 -2.04539255e-06 1.26854811e-31] [-1.16408997e-06 2.04539255e-06 -2.53709622e-31] [ 1.16408997e-06 -2.04539255e-06 1.90282217e-31] [ 1.16408997e-06 2.04539255e-06 -8.32484698e-32] [-1.16408997e-06 -2.04539255e-06 0.00000000e+00] [-1.16408997e-06 2.04539255e-06 -6.34274055e-32] [ 1.16408997e-06 -2.04539255e-06 1.26854811e-31] [ 4.68165802e-07 -5.30474986e-07 0.00000000e+00] [-4.68165802e-07 5.30474986e-07 -2.53709622e-31] [-4.68165802e-07 -5.30474986e-07 5.07419244e-31] [ 4.68165802e-07 5.30474986e-07 0.00000000e+00] [ 4.68165802e-07 -5.30474986e-07 0.00000000e+00] [-4.68165802e-07 5.30474986e-07 -1.90282217e-31] [-4.68165802e-07 -5.30474986e-07 5.07419244e-31] [ 4.68165802e-07 5.30474986e-07 1.26854811e-31] [ 1.30968506e-43 -2.89730268e-06 -8.11870791e-30] [-1.30968506e-43 2.89730268e-06 8.11870791e-30] [ 1.30968506e-43 -2.89730268e-06 -1.62374158e-29] [-1.30968506e-43 2.89730268e-06 1.62374158e-29] [ 1.62459218e-43 -3.59394439e-06 -4.05935395e-30] [-1.62459218e-43 3.59394439e-06 3.04451547e-30] [ 1.62459218e-43 -3.59394439e-06 -8.11870791e-30] [-1.62459218e-43 3.59394439e-06 8.11870791e-30] [-3.08103749e-06 -6.49802605e-07 0.00000000e+00] [ 3.08103749e-06 6.49802605e-07 0.00000000e+00] [ 3.08103749e-06 -6.49802605e-07 0.00000000e+00] [-3.08103749e-06 6.49802605e-07 -4.05935395e-30] [-3.08103749e-06 -6.49802605e-07 0.00000000e+00] [ 3.08103749e-06 6.49802605e-07 3.55193471e-30] [ 3.08103749e-06 -6.49802605e-07 0.00000000e+00] [-3.08103749e-06 6.49802605e-07 -1.05289493e-29] [ 3.49050194e-06 7.98728214e-07 -5.19597306e-28] [-3.49050194e-06 -7.98728214e-07 0.00000000e+00] [-3.49050194e-06 7.98728214e-07 0.00000000e+00] [ 3.49050194e-06 -7.98728214e-07 0.00000000e+00] [ 3.49050194e-06 7.98728214e-07 5.19597306e-28] [-3.49050194e-06 -7.98728214e-07 5.19597306e-28] [-3.49050194e-06 7.98728214e-07 5.19597306e-28] [ 3.49050194e-06 -7.98728214e-07 0.00000000e+00]] stress = [-3.73592844e-08 1.89036785e-08 2.26742842e-08 0.00000000e+00 0.00000000e+00 -3.11972890e-45] energy per atom = -6.505934047491099 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0