element(s): ['Ce', 'O', 'Si'] AFLOW prototype label: A2B7C2_mP44_14_2e_7e_2e Parameter names: ['a', 'b/a', 'c/a', 'beta', '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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5008', '1.6080752', '2.6053483', '112.5964', '0.48468123', '0.81001256', '0.23339651', '0.16917243', '0.60854873', '0.41063676', '0.20119699', '0.41943474', '0.93313622', '0.96353047', '0.1539264', '0.94503808', '0.4128099', '0.14348939', '0.91972177', '0.4289415', '0.23838156', '0.092946685', '0.22840711', '0.47269156', '0.75178903', '0.76447458', '0.41100793', '0.75868735', '0.97316683', '0.66896425', '0.82853358', '0.24410548', '0.24417359', '0.97302638', '0.048885256', '0.49283617', '0.82070789'] model name: Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Ce', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.01788821 0.18998744 0.76660349] [0.34789891 0.39145127 0.58936324] [0.33492455 0.58056526 0.06686378] [0.07345431 0.8460736 0.05496192] [0.57336636 0.85651061 0.08027823] [0.24304813 0.76161844 0.90705331] [0.72482905 0.52730844 0.24821097] [0.24709988 0.58899207 0.24131265] [0.31609967 0.33103575 0.17146642] [0.29805272 0.75582641 0.02697362] [0.40746948 0.50716383 0.17929211]] spacegroup = 14 cell = [[5.5008, 0, 0], [0, 8.8457, 0], [-5.49492410974, 0, 13.231354353512]] ========================================= Step Time Energy fmax BFGS: 0 15:56:33 -295.631802 6.0051 BFGS: 1 15:56:33 -296.284396 1.7555 BFGS: 2 15:56:33 -296.897654 1.2544 BFGS: 3 15:56:33 -297.822263 0.9912 BFGS: 4 15:56:33 -298.365739 1.0247 BFGS: 5 15:56:33 -298.652428 0.9961 BFGS: 6 15:56:33 -298.902963 0.9632 BFGS: 7 15:56:34 -299.150503 0.9275 BFGS: 8 15:56:34 -299.387624 0.9172 BFGS: 9 15:56:35 -299.584440 0.9280 BFGS: 10 15:56:35 -299.786010 1.2098 BFGS: 11 15:56:35 -299.964357 1.5134 BFGS: 12 15:56:36 -300.179258 1.0413 BFGS: 13 15:56:36 -300.329841 1.0129 BFGS: 14 15:56:37 -300.493475 1.0144 BFGS: 15 15:56:37 -300.659515 0.8506 BFGS: 16 15:56:37 -300.773394 1.0112 BFGS: 17 15:56:38 -300.913135 0.6688 BFGS: 18 15:56:38 -301.005606 0.9194 BFGS: 19 15:56:38 -301.066079 1.0101 BFGS: 20 15:56:39 -301.129761 0.5895 BFGS: 21 15:56:40 -301.193928 0.3247 BFGS: 22 15:56:40 -301.252463 0.5246 BFGS: 23 15:56:41 -301.360939 0.6016 BFGS: 24 15:56:41 -301.474887 0.5496 BFGS: 25 15:56:42 -301.601571 0.5319 BFGS: 26 15:56:42 -301.724268 0.4566 BFGS: 27 15:56:43 -301.819782 0.4531 BFGS: 28 15:56:43 -301.890241 0.3842 BFGS: 29 15:56:44 -301.942578 0.4808 BFGS: 30 15:56:44 -302.020148 0.6562 BFGS: 31 15:56:45 -302.080060 0.4697 BFGS: 32 15:56:45 -302.142804 0.4388 BFGS: 33 15:56:45 -302.205427 0.3776 BFGS: 34 15:56:46 -302.247702 0.3881 BFGS: 35 15:56:47 -302.294612 0.3758 BFGS: 36 15:56:47 -302.337353 0.3421 BFGS: 37 15:56:48 -302.380034 0.3319 BFGS: 38 15:56:48 -302.413952 0.2942 BFGS: 39 15:56:49 -302.445844 0.2694 BFGS: 40 15:56:49 -302.472000 0.2433 BFGS: 41 15:56:50 -302.497695 0.2482 BFGS: 42 15:56:50 -302.518530 0.2384 BFGS: 43 15:56:51 -302.546615 0.3785 BFGS: 44 15:56:51 -302.567026 0.3438 BFGS: 45 15:56:52 -302.598046 0.2397 BFGS: 46 15:56:53 -302.615798 0.2711 BFGS: 47 15:56:53 -302.630406 0.2738 BFGS: 48 15:56:54 -302.644288 0.2533 BFGS: 49 15:56:54 -302.657881 0.2040 BFGS: 50 15:56:55 -302.669398 0.1685 BFGS: 51 15:56:55 -302.676144 0.1486 BFGS: 52 15:56:56 -302.682157 0.2099 BFGS: 53 15:56:56 -302.689555 0.2183 BFGS: 54 15:56:56 -302.696286 0.1661 BFGS: 55 15:56:56 -302.699722 0.1652 BFGS: 56 15:56:57 -302.702127 0.0794 BFGS: 57 15:56:57 -302.703513 0.1961 BFGS: 58 15:56:58 -302.706906 0.1070 BFGS: 59 15:56:58 -302.708727 0.0912 BFGS: 60 15:56:59 -302.711557 0.0900 BFGS: 61 15:56:59 -302.713955 0.0914 BFGS: 62 15:57:00 -302.716935 0.0952 BFGS: 63 15:57:00 -302.719898 0.1031 BFGS: 64 15:57:00 -302.723258 0.1129 BFGS: 65 15:57:01 -302.726161 0.1223 BFGS: 66 15:57:01 -302.727480 0.1678 BFGS: 67 15:57:01 -302.729771 0.1436 BFGS: 68 15:57:02 -302.733205 0.1180 BFGS: 69 15:57:02 -302.735750 0.1173 BFGS: 70 15:57:03 -302.738995 0.1125 BFGS: 71 15:57:03 -302.742150 0.1130 BFGS: 72 15:57:04 -302.746701 0.1031 BFGS: 73 15:57:04 -302.751092 0.1004 BFGS: 74 15:57:05 -302.755969 0.0919 BFGS: 75 15:57:05 -302.760337 0.0955 BFGS: 76 15:57:06 -302.764572 0.1035 BFGS: 77 15:57:06 -302.768714 0.1082 BFGS: 78 15:57:07 -302.772832 0.1124 BFGS: 79 15:57:07 -302.776641 0.1115 BFGS: 80 15:57:08 -302.780006 0.1105 BFGS: 81 15:57:08 -302.784412 0.1155 BFGS: 82 15:57:08 -302.788366 0.1186 BFGS: 83 15:57:09 -302.793003 0.1260 BFGS: 84 15:57:09 -302.797703 0.1325 BFGS: 85 15:57:09 -302.802673 0.1384 BFGS: 86 15:57:10 -302.807745 0.1430 BFGS: 87 15:57:10 -302.813043 0.1464 BFGS: 88 15:57:11 -302.818521 0.1481 BFGS: 89 15:57:11 -302.824362 0.1478 BFGS: 90 15:57:12 -302.830438 0.1507 BFGS: 91 15:57:12 -302.837225 0.1578 BFGS: 92 15:57:13 -302.844031 0.1598 BFGS: 93 15:57:13 -302.852804 0.1721 BFGS: 94 15:57:13 -302.859998 0.1643 BFGS: 95 15:57:14 -302.871275 0.1760 BFGS: 96 15:57:14 -302.883638 0.1992 BFGS: 97 15:57:14 -302.895080 0.2073 BFGS: 98 15:57:15 -302.907164 0.1830 BFGS: 99 15:57:15 -302.924558 0.1964 BFGS: 100 15:57:16 -302.937413 0.2121 BFGS: 101 15:57:16 -302.953455 0.2092 BFGS: 102 15:57:16 -302.964711 0.1671 BFGS: 103 15:57:17 -302.972891 0.1513 BFGS: 104 15:57:17 -302.980770 0.0957 BFGS: 105 15:57:18 -302.983343 0.0748 BFGS: 106 15:57:18 -302.988567 0.0879 BFGS: 107 15:57:18 -302.992822 0.0836 BFGS: 108 15:57:19 -302.997413 0.0959 BFGS: 109 15:57:19 -303.000928 0.0792 BFGS: 110 15:57:20 -303.004131 0.0847 BFGS: 111 15:57:20 -303.005828 0.0782 BFGS: 112 15:57:20 -303.008791 0.0667 BFGS: 113 15:57:21 -303.010484 0.0642 BFGS: 114 15:57:22 -303.012390 0.2151 BFGS: 115 15:57:22 -303.014225 0.1889 BFGS: 116 15:57:22 -303.015386 0.0730 BFGS: 117 15:57:23 -303.016355 0.0620 BFGS: 118 15:57:23 -303.017165 0.0278 BFGS: 119 15:57:24 -303.017279 0.0259 BFGS: 120 15:57:24 -303.017617 0.0241 BFGS: 121 15:57:24 -303.017790 0.0303 BFGS: 122 15:57:25 -303.017964 0.0208 BFGS: 123 15:57:25 -303.018090 0.0160 BFGS: 124 15:57:26 -303.018266 0.0218 BFGS: 125 15:57:26 -303.018488 0.0290 BFGS: 126 15:57:27 -303.018744 0.0303 BFGS: 127 15:57:27 -303.018983 0.0240 BFGS: 128 15:57:28 -303.019201 0.0167 BFGS: 129 15:57:28 -303.019408 0.0146 BFGS: 130 15:57:29 -303.019575 0.0109 BFGS: 131 15:57:29 -303.019683 0.0088 BFGS: 132 15:57:29 -303.019737 0.0078 BFGS: 133 15:57:30 -303.019754 0.0066 BFGS: 134 15:57:31 -303.019721 0.0056 BFGS: 135 15:57:31 -303.019670 0.0084 BFGS: 136 15:57:32 -303.019633 0.0084 BFGS: 137 15:57:32 -303.019616 0.0088 BFGS: 138 15:57:33 -303.019629 0.0085 BFGS: 139 15:57:33 -303.019688 0.0089 BFGS: 140 15:57:34 -303.019779 0.0168 BFGS: 141 15:57:34 -303.019871 0.0206 BFGS: 142 15:57:34 -303.019944 0.0207 BFGS: 143 15:57:35 -303.019967 0.0145 BFGS: 144 15:57:35 -303.019919 0.0048 BFGS: 145 15:57:36 -303.019839 0.0062 BFGS: 146 15:57:36 -303.019772 0.0097 BFGS: 147 15:57:36 -303.019715 0.0106 BFGS: 148 15:57:37 -303.019683 0.0091 BFGS: 149 15:57:37 -303.019703 0.0066 BFGS: 150 15:57:38 -303.019762 0.0046 BFGS: 151 15:57:38 -303.019820 0.0041 BFGS: 152 15:57:38 -303.019871 0.0050 BFGS: 153 15:57:39 -303.019922 0.0062 BFGS: 154 15:57:39 -303.019954 0.0060 BFGS: 155 15:57:40 -303.019948 0.0057 BFGS: 156 15:57:40 -303.019920 0.0058 BFGS: 157 15:57:41 -303.019899 0.0057 BFGS: 158 15:57:41 -303.019897 0.0049 BFGS: 159 15:57:41 -303.019926 0.0043 BFGS: 160 15:57:42 -303.019969 0.0027 BFGS: 161 15:57:42 -303.019992 0.0023 BFGS: 162 15:57:43 -303.020000 0.0022 BFGS: 163 15:57:43 -303.020005 0.0021 BFGS: 164 15:57:43 -303.020009 0.0018 BFGS: 165 15:57:44 -303.020009 0.0018 BFGS: 166 15:57:44 -303.020006 0.0018 BFGS: 167 15:57:44 -303.020004 0.0021 BFGS: 168 15:57:45 -303.020003 0.0021 BFGS: 169 15:57:45 -303.020003 0.0020 BFGS: 170 15:57:46 -303.020001 0.0019 BFGS: 171 15:57:46 -303.019994 0.0024 BFGS: 172 15:57:47 -303.019980 0.0020 BFGS: 173 15:57:47 -303.019968 0.0008 BFGS: 174 15:57:47 -303.019964 0.0001 BFGS: 175 15:57:48 -303.019964 0.0000 BFGS: 176 15:57:48 -303.019964 0.0000 BFGS: 177 15:57:48 -303.019964 0.0000 BFGS: 178 15:57:50 -303.019964 0.0000 BFGS: 179 15:57:50 -303.019964 0.0000 BFGS: 180 15:57:50 -303.019964 0.0000 BFGS: 181 15:57:51 -303.019964 0.0000 BFGS: 182 15:57:52 -303.019964 0.0000 BFGS: 183 15:57:52 -303.019964 0.0000 BFGS: 184 15:57:52 -303.019964 0.0000 BFGS: 185 15:57:53 -303.019964 0.0000 BFGS: 186 15:57:53 -303.019964 0.0000 BFGS: 187 15:57:54 -303.019964 0.0000 BFGS: 188 15:57:54 -303.019964 0.0000 BFGS: 189 15:57:55 -303.019964 0.0000 BFGS: 190 15:57:55 -303.019964 0.0000 BFGS: 191 15:57:55 -303.019964 0.0000 BFGS: 192 15:57:56 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0.0000 BFGS: 219 15:58:07 -303.019964 0.0000 BFGS: 220 15:58:07 -303.019964 0.0000 BFGS: 221 15:58:08 -303.019964 0.0000 BFGS: 222 15:58:08 -303.019964 0.0000 BFGS: 223 15:58:09 -303.019964 0.0000 BFGS: 224 15:58:09 -303.019964 0.0000 BFGS: 225 15:58:10 -303.019964 0.0000 BFGS: 226 15:58:10 -303.019964 0.0000 BFGS: 227 15:58:11 -303.019964 0.0000 BFGS: 228 15:58:11 -303.019964 0.0000 BFGS: 229 15:58:11 -303.019964 0.0000 BFGS: 230 15:58:12 -303.019964 0.0000 BFGS: 231 15:58:12 -303.019964 0.0000 BFGS: 232 15:58:13 -303.019964 0.0000 BFGS: 233 15:58:13 -303.019964 0.0000 BFGS: 234 15:58:13 -303.019964 0.0000 BFGS: 235 15:58:14 -303.019964 0.0000 BFGS: 236 15:58:14 -303.019964 0.0000 BFGS: 237 15:58:15 -303.019964 0.0000 BFGS: 238 15:58:15 -303.019964 0.0000 BFGS: 239 15:58:16 -303.019964 0.0000 BFGS: 240 15:58:16 -303.019964 0.0000 BFGS: 241 15:58:16 -303.019964 0.0000 BFGS: 242 15:58:17 -303.019964 0.0000 BFGS: 243 15:58:17 -303.019964 0.0000 BFGS: 244 15:58:18 -303.019964 0.0000 BFGS: 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0.0000 BFGS: 298 15:58:42 -303.019964 0.0000 BFGS: 299 15:58:42 -303.019964 0.0000 BFGS: 300 15:58:42 -303.019964 0.0000 BFGS: 301 15:58:42 -303.019964 0.0000 BFGS: 302 15:58:42 -303.019964 0.0000 BFGS: 303 15:58:42 -303.019964 0.0000 BFGS: 304 15:58:42 -303.019964 0.0000 BFGS: 305 15:58:42 -303.019964 0.0000 BFGS: 306 15:58:42 -303.019964 0.0000 BFGS: 307 15:58:42 -303.019964 0.0000 BFGS: 308 15:58:42 -303.019964 0.0000 BFGS: 309 15:58:42 -303.019964 0.0000 BFGS: 310 15:58:42 -303.019964 0.0000 BFGS: 311 15:58:42 -303.019964 0.0000 BFGS: 312 15:58:43 -303.019964 0.0000 BFGS: 313 15:58:43 -303.019964 0.0000 BFGS: 314 15:58:43 -303.019964 0.0000 BFGS: 315 15:58:43 -303.019964 0.0000 BFGS: 316 15:58:43 -303.019964 0.0000 BFGS: 317 15:58:43 -303.019964 0.0000 BFGS: 318 15:58:43 -303.019964 0.0000 BFGS: 319 15:58:43 -303.019964 0.0000 BFGS: 320 15:58:43 -303.019964 0.0000 BFGS: 321 15:58:43 -303.019964 0.0000 BFGS: 322 15:58:43 -303.019964 0.0000 BFGS: 323 15:58:43 -303.019964 0.0000 BFGS: 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16:51:22 -303.019964 0.0000 BFGS: 9705 16:51:22 -303.019964 0.0000 BFGS: 9706 16:51:23 -303.019964 0.0000 BFGS: 9707 16:51:23 -303.019964 0.0000 BFGS: 9708 16:51:23 -303.019964 0.0000 BFGS: 9709 16:51:24 -303.019964 0.0000 BFGS: 9710 16:51:24 -303.019964 0.0000 BFGS: 9711 16:51:24 -303.019964 0.0000 BFGS: 9712 16:51:25 -303.019964 0.0000 BFGS: 9713 16:51:25 -303.019964 0.0000 BFGS: 9714 16:51:25 -303.019964 0.0000 BFGS: 9715 16:51:26 -303.019964 0.0000 BFGS: 9716 16:51:26 -303.019964 0.0000 BFGS: 9717 16:51:27 -303.019964 0.0000 BFGS: 9718 16:51:27 -303.019964 0.0000 BFGS: 9719 16:51:27 -303.019964 0.0000 BFGS: 9720 16:51:28 -303.019964 0.0000 BFGS: 9721 16:51:28 -303.019964 0.0000 BFGS: 9722 16:51:28 -303.019964 0.0000 BFGS: 9723 16:51:28 -303.019964 0.0000 BFGS: 9724 16:51:28 -303.019964 0.0000 BFGS: 9725 16:51:29 -303.019964 0.0000 BFGS: 9726 16:51:29 -303.019964 0.0000 BFGS: 9727 16:51:30 -303.019964 0.0000 BFGS: 9728 16:51:30 -303.019964 0.0000 BFGS: 9729 16:51:30 -303.019964 0.0000 BFGS: 9730 16:51:31 -303.019964 0.0000 BFGS: 9731 16:51:31 -303.019964 0.0000 BFGS: 9732 16:51:31 -303.019964 0.0000 BFGS: 9733 16:51:31 -303.019964 0.0000 BFGS: 9734 16:51:31 -303.019964 0.0000 BFGS: 9735 16:51:32 -303.019964 0.0000 BFGS: 9736 16:51:32 -303.019964 0.0000 BFGS: 9737 16:51:32 -303.019964 0.0000 BFGS: 9738 16:51:33 -303.019964 0.0000 BFGS: 9739 16:51:33 -303.019964 0.0000 BFGS: 9740 16:51:34 -303.019964 0.0000 BFGS: 9741 16:51:34 -303.019964 0.0000 BFGS: 9742 16:51:34 -303.019964 0.0000 BFGS: 9743 16:51:35 -303.019964 0.0000 BFGS: 9744 16:51:35 -303.019964 0.0000 BFGS: 9745 16:51:36 -303.019964 0.0000 BFGS: 9746 16:51:36 -303.019964 0.0000 BFGS: 9747 16:51:37 -303.019964 0.0000 BFGS: 9748 16:51:38 -303.019964 0.0000 BFGS: 9749 16:51:38 -303.019964 0.0000 BFGS: 9750 16:51:38 -303.019964 0.0000 BFGS: 9751 16:51:38 -303.019964 0.0000 BFGS: 9752 16:51:39 -303.019964 0.0000 BFGS: 9753 16:51:39 -303.019964 0.0000 BFGS: 9754 16:51:40 -303.019964 0.0000 BFGS: 9755 16:51:40 -303.019964 0.0000 BFGS: 9756 16:51:40 -303.019964 0.0000 BFGS: 9757 16:51:41 -303.019964 0.0000 BFGS: 9758 16:51:41 -303.019964 0.0000 BFGS: 9759 16:51:42 -303.019964 0.0000 BFGS: 9760 16:51:42 -303.019964 0.0000 BFGS: 9761 16:51:42 -303.019964 0.0000 BFGS: 9762 16:51:43 -303.019964 0.0000 BFGS: 9763 16:51:43 -303.019964 0.0000 BFGS: 9764 16:51:43 -303.019964 0.0000 BFGS: 9765 16:51:43 -303.019964 0.0000 BFGS: 9766 16:51:44 -303.019964 0.0000 BFGS: 9767 16:51:44 -303.019964 0.0000 BFGS: 9768 16:51:44 -303.019964 0.0000 BFGS: 9769 16:51:44 -303.019964 0.0000 BFGS: 9770 16:51:44 -303.019964 0.0000 BFGS: 9771 16:51:45 -303.019964 0.0000 BFGS: 9772 16:51:45 -303.019964 0.0000 BFGS: 9773 16:51:45 -303.019964 0.0000 BFGS: 9774 16:51:45 -303.019964 0.0000 BFGS: 9775 16:51:45 -303.019964 0.0000 BFGS: 9776 16:51:45 -303.019964 0.0000 BFGS: 9777 16:51:45 -303.019964 0.0000 BFGS: 9778 16:51:46 -303.019964 0.0000 BFGS: 9779 16:51:47 -303.019964 0.0000 BFGS: 9780 16:51:47 -303.019964 0.0000 BFGS: 9781 16:51:47 -303.019964 0.0000 BFGS: 9782 16:51:48 -303.019964 0.0000 BFGS: 9783 16:51:49 -303.019964 0.0000 BFGS: 9784 16:51:49 -303.019964 0.0000 BFGS: 9785 16:51:49 -303.019964 0.0000 BFGS: 9786 16:51:50 -303.019964 0.0000 BFGS: 9787 16:51:50 -303.019964 0.0000 BFGS: 9788 16:51:50 -303.019964 0.0000 BFGS: 9789 16:51:51 -303.019964 0.0000 BFGS: 9790 16:51:51 -303.019964 0.0000 BFGS: 9791 16:51:51 -303.019964 0.0000 BFGS: 9792 16:51:52 -303.019964 0.0000 BFGS: 9793 16:51:52 -303.019964 0.0000 BFGS: 9794 16:51:52 -303.019964 0.0000 BFGS: 9795 16:51:53 -303.019964 0.0000 BFGS: 9796 16:51:54 -303.019964 0.0000 BFGS: 9797 16:51:54 -303.019964 0.0000 BFGS: 9798 16:51:54 -303.019964 0.0000 BFGS: 9799 16:51:54 -303.019964 0.0000 BFGS: 9800 16:51:55 -303.019964 0.0000 BFGS: 9801 16:51:55 -303.019964 0.0000 BFGS: 9802 16:51:56 -303.019964 0.0000 BFGS: 9803 16:51:56 -303.019964 0.0000 BFGS: 9804 16:51:57 -303.019964 0.0000 BFGS: 9805 16:51:57 -303.019964 0.0000 BFGS: 9806 16:51:58 -303.019964 0.0000 BFGS: 9807 16:51:58 -303.019964 0.0000 BFGS: 9808 16:51:58 -303.019964 0.0000 BFGS: 9809 16:51:59 -303.019964 0.0000 BFGS: 9810 16:51:59 -303.019964 0.0000 BFGS: 9811 16:51:59 -303.019964 0.0000 BFGS: 9812 16:52:00 -303.019964 0.0000 BFGS: 9813 16:52:00 -303.019964 0.0000 BFGS: 9814 16:52:00 -303.019964 0.0000 BFGS: 9815 16:52:01 -303.019964 0.0000 BFGS: 9816 16:52:01 -303.019964 0.0000 BFGS: 9817 16:52:01 -303.019964 0.0000 BFGS: 9818 16:52:02 -303.019964 0.0000 BFGS: 9819 16:52:02 -303.019964 0.0000 BFGS: 9820 16:52:02 -303.019964 0.0000 BFGS: 9821 16:52:03 -303.019964 0.0000 BFGS: 9822 16:52:03 -303.019964 0.0000 BFGS: 9823 16:52:03 -303.019964 0.0000 BFGS: 9824 16:52:04 -303.019964 0.0000 BFGS: 9825 16:52:04 -303.019964 0.0000 BFGS: 9826 16:52:04 -303.019964 0.0000 BFGS: 9827 16:52:05 -303.019964 0.0000 BFGS: 9828 16:52:05 -303.019964 0.0000 BFGS: 9829 16:52:06 -303.019964 0.0000 BFGS: 9830 16:52:06 -303.019964 0.0000 BFGS: 9831 16:52:06 -303.019964 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16:52:16 -303.019964 0.0000 BFGS: 9858 16:52:16 -303.019964 0.0000 BFGS: 9859 16:52:17 -303.019964 0.0000 BFGS: 9860 16:52:17 -303.019964 0.0000 BFGS: 9861 16:52:17 -303.019964 0.0000 BFGS: 9862 16:52:18 -303.019964 0.0000 BFGS: 9863 16:52:18 -303.019964 0.0000 BFGS: 9864 16:52:18 -303.019964 0.0000 BFGS: 9865 16:52:19 -303.019964 0.0000 BFGS: 9866 16:52:19 -303.019964 0.0000 BFGS: 9867 16:52:20 -303.019964 0.0000 BFGS: 9868 16:52:20 -303.019964 0.0000 BFGS: 9869 16:52:21 -303.019964 0.0000 BFGS: 9870 16:52:21 -303.019964 0.0000 BFGS: 9871 16:52:22 -303.019964 0.0000 BFGS: 9872 16:52:22 -303.019964 0.0000 BFGS: 9873 16:52:22 -303.019964 0.0000 BFGS: 9874 16:52:22 -303.019964 0.0000 BFGS: 9875 16:52:23 -303.019964 0.0000 BFGS: 9876 16:52:23 -303.019964 0.0000 BFGS: 9877 16:52:24 -303.019964 0.0000 BFGS: 9878 16:52:25 -303.019964 0.0000 BFGS: 9879 16:52:25 -303.019964 0.0000 BFGS: 9880 16:52:25 -303.019964 0.0000 BFGS: 9881 16:52:25 -303.019964 0.0000 BFGS: 9882 16:52:26 -303.019964 0.0000 BFGS: 9883 16:52:26 -303.019964 0.0000 BFGS: 9884 16:52:27 -303.019964 0.0000 BFGS: 9885 16:52:27 -303.019964 0.0000 BFGS: 9886 16:52:27 -303.019964 0.0000 BFGS: 9887 16:52:27 -303.019964 0.0000 BFGS: 9888 16:52:28 -303.019964 0.0000 BFGS: 9889 16:52:29 -303.019964 0.0000 BFGS: 9890 16:52:29 -303.019964 0.0000 BFGS: 9891 16:52:30 -303.019964 0.0000 BFGS: 9892 16:52:30 -303.019964 0.0000 BFGS: 9893 16:52:31 -303.019964 0.0000 BFGS: 9894 16:52:31 -303.019964 0.0000 BFGS: 9895 16:52:32 -303.019964 0.0000 BFGS: 9896 16:52:32 -303.019964 0.0000 BFGS: 9897 16:52:32 -303.019964 0.0000 BFGS: 9898 16:52:33 -303.019964 0.0000 BFGS: 9899 16:52:33 -303.019964 0.0000 BFGS: 9900 16:52:34 -303.019964 0.0000 BFGS: 9901 16:52:34 -303.019964 0.0000 BFGS: 9902 16:52:35 -303.019964 0.0000 BFGS: 9903 16:52:35 -303.019964 0.0000 BFGS: 9904 16:52:35 -303.019964 0.0000 BFGS: 9905 16:52:36 -303.019964 0.0000 BFGS: 9906 16:52:36 -303.019964 0.0000 BFGS: 9907 16:52:37 -303.019964 0.0000 BFGS: 9908 16:52:37 -303.019964 0.0000 BFGS: 9909 16:52:37 -303.019964 0.0000 BFGS: 9910 16:52:38 -303.019964 0.0000 BFGS: 9911 16:52:38 -303.019964 0.0000 BFGS: 9912 16:52:38 -303.019964 0.0000 BFGS: 9913 16:52:39 -303.019964 0.0000 BFGS: 9914 16:52:39 -303.019964 0.0000 BFGS: 9915 16:52:39 -303.019964 0.0000 BFGS: 9916 16:52:40 -303.019964 0.0000 BFGS: 9917 16:52:40 -303.019964 0.0000 BFGS: 9918 16:52:41 -303.019964 0.0000 BFGS: 9919 16:52:41 -303.019964 0.0000 BFGS: 9920 16:52:42 -303.019964 0.0000 BFGS: 9921 16:52:42 -303.019964 0.0000 BFGS: 9922 16:52:43 -303.019964 0.0000 BFGS: 9923 16:52:43 -303.019964 0.0000 BFGS: 9924 16:52:43 -303.019964 0.0000 BFGS: 9925 16:52:44 -303.019964 0.0000 BFGS: 9926 16:52:44 -303.019964 0.0000 BFGS: 9927 16:52:44 -303.019964 0.0000 BFGS: 9928 16:52:45 -303.019964 0.0000 BFGS: 9929 16:52:45 -303.019964 0.0000 BFGS: 9930 16:52:45 -303.019964 0.0000 BFGS: 9931 16:52:45 -303.019964 0.0000 BFGS: 9932 16:52:45 -303.019964 0.0000 BFGS: 9933 16:52:45 -303.019964 0.0000 BFGS: 9934 16:52:45 -303.019964 0.0000 BFGS: 9935 16:52:46 -303.019964 0.0000 BFGS: 9936 16:52:46 -303.019964 0.0000 BFGS: 9937 16:52:46 -303.019964 0.0000 BFGS: 9938 16:52:46 -303.019964 0.0000 BFGS: 9939 16:52:46 -303.019964 0.0000 BFGS: 9940 16:52:46 -303.019964 0.0000 BFGS: 9941 16:52:46 -303.019964 0.0000 BFGS: 9942 16:52:46 -303.019964 0.0000 BFGS: 9943 16:52:46 -303.019964 0.0000 BFGS: 9944 16:52:46 -303.019964 0.0000 BFGS: 9945 16:52:46 -303.019964 0.0000 BFGS: 9946 16:52:46 -303.019964 0.0000 BFGS: 9947 16:52:46 -303.019964 0.0000 BFGS: 9948 16:52:47 -303.019964 0.0000 BFGS: 9949 16:52:47 -303.019964 0.0000 BFGS: 9950 16:52:47 -303.019964 0.0000 BFGS: 9951 16:52:47 -303.019964 0.0000 BFGS: 9952 16:52:47 -303.019964 0.0000 BFGS: 9953 16:52:47 -303.019964 0.0000 BFGS: 9954 16:52:47 -303.019964 0.0000 BFGS: 9955 16:52:48 -303.019964 0.0000 BFGS: 9956 16:52:48 -303.019964 0.0000 BFGS: 9957 16:52:48 -303.019964 0.0000 BFGS: 9958 16:52:49 -303.019964 0.0000 BFGS: 9959 16:52:49 -303.019964 0.0000 BFGS: 9960 16:52:49 -303.019964 0.0000 BFGS: 9961 16:52:49 -303.019964 0.0000 BFGS: 9962 16:52:49 -303.019964 0.0000 BFGS: 9963 16:52:50 -303.019964 0.0000 BFGS: 9964 16:52:50 -303.019964 0.0000 BFGS: 9965 16:52:51 -303.019964 0.0000 BFGS: 9966 16:52:51 -303.019964 0.0000 BFGS: 9967 16:52:51 -303.019964 0.0000 BFGS: 9968 16:52:52 -303.019964 0.0000 BFGS: 9969 16:52:52 -303.019964 0.0000 BFGS: 9970 16:52:52 -303.019964 0.0000 BFGS: 9971 16:52:53 -303.019964 0.0000 BFGS: 9972 16:52:53 -303.019964 0.0000 BFGS: 9973 16:52:54 -303.019964 0.0000 BFGS: 9974 16:52:54 -303.019964 0.0000 BFGS: 9975 16:52:54 -303.019964 0.0000 BFGS: 9976 16:52:55 -303.019964 0.0000 BFGS: 9977 16:52:55 -303.019964 0.0000 BFGS: 9978 16:52:56 -303.019964 0.0000 BFGS: 9979 16:52:56 -303.019964 0.0000 BFGS: 9980 16:52:56 -303.019964 0.0000 BFGS: 9981 16:52:56 -303.019964 0.0000 BFGS: 9982 16:52:56 -303.019964 0.0000 BFGS: 9983 16:52:56 -303.019964 0.0000 BFGS: 9984 16:52:56 -303.019964 0.0000 BFGS: 9985 16:52:56 -303.019964 0.0000 BFGS: 9986 16:52:56 -303.019964 0.0000 BFGS: 9987 16:52:56 -303.019964 0.0000 BFGS: 9988 16:52:56 -303.019964 0.0000 BFGS: 9989 16:52:57 -303.019964 0.0000 BFGS: 9990 16:52:57 -303.019964 0.0000 BFGS: 9991 16:52:57 -303.019964 0.0000 BFGS: 9992 16:52:57 -303.019964 0.0000 BFGS: 9993 16:52:57 -303.019964 0.0000 BFGS: 9994 16:52:57 -303.019964 0.0000 BFGS: 9995 16:52:58 -303.019964 0.0000 BFGS: 9996 16:52:58 -303.019964 0.0000 BFGS: 9997 16:52:58 -303.019964 0.0000 BFGS: 9998 16:52:59 -303.019964 0.0000 BFGS: 9999 16:52:59 -303.019964 0.0000 BFGS: 10000 16:52:59 -303.019964 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 9.463985965006048e-07 eV/Angstrom Maximum stress component: 1.0488684965642738e-08 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', 'Ce', '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'] basis = [[0.96365345 0.18260457 0.76184767] [0.03634655 0.68260457 0.73815233] [0.03634655 0.81739543 0.23815233] [0.96365345 0.31739543 0.26184767] [0.27629979 0.36140072 0.58599572] [0.72370021 0.86140072 0.91400428] [0.72370021 0.63859928 0.41400428] [0.27629979 0.13859928 0.08599572] [0.32316981 0.6031229 0.07100444] [0.67683019 0.1031229 0.42899556] [0.67683019 0.3968771 0.92899556] [0.32316981 0.8968771 0.57100444] [0.2367088 0.8948469 0.0426377 ] [0.7632912 0.3948469 0.4573623 ] [0.7632912 0.1051531 0.9573623 ] [0.2367088 0.6051531 0.5426377 ] [0.69791396 0.79768799 0.09231517] [0.30208604 0.29768799 0.40768483] [0.30208604 0.20231201 0.90768483] [0.69791396 0.70231201 0.59231517] [0.34092533 0.75025771 0.91804982] [0.65907467 0.25025771 0.58195018] [0.65907467 0.24974229 0.08195018] [0.34092533 0.74974229 0.41804982] [0.67352611 0.49746437 0.24190712] [0.32647389 0.99746437 0.25809288] [0.32647389 0.50253563 0.75809288] [0.67352611 0.00253563 0.74190712] [0.25929347 0.61410616 0.23360018] [0.74070653 0.11410616 0.26639982] [0.74070653 0.38589384 0.76639982] [0.25929347 0.88589384 0.73360018] [0.24696414 0.35219498 0.15543589] [0.75303586 0.85219498 0.34456411] [0.75303586 0.64780502 0.84456411] [0.24696414 0.14780502 0.65543589] [0.3993645 0.75600667 0.03307635] [0.6006355 0.25600667 0.46692365] [0.6006355 0.24399333 0.96692365] [0.3993645 0.74399333 0.53307635] [0.3704547 0.51705504 0.17234942] [0.6295453 0.01705504 0.32765058] [0.6295453 0.48294496 0.82765058] [0.3704547 0.98294496 0.67234942]] cellpar = Cell([[5.8098937085828855, -6.450852297442631e-18, -0.21544016899362914], [-1.0307354827923361e-17, 8.859341652686993, 1.3435056972387754e-18], [-6.30559764239122, 8.555548343802196e-18, 13.588749565544191]]) forces = [[-6.96300041e-08 3.93389302e-08 -1.94382209e-07] [ 6.96300041e-08 3.93389302e-08 1.94382209e-07] [ 6.96300041e-08 -3.93389302e-08 1.94382209e-07] [-6.96300041e-08 -3.93389302e-08 -1.94382209e-07] [-8.92999090e-08 -1.32951245e-07 1.73766418e-07] [ 8.92999090e-08 -1.32951245e-07 -1.73766418e-07] [ 8.92999090e-08 1.32951245e-07 -1.73766418e-07] [-8.92999090e-08 1.32951245e-07 1.73766418e-07] [-4.08436913e-07 -9.46398597e-07 5.09525332e-07] [ 4.08436913e-07 -9.46398597e-07 -5.09525332e-07] [ 4.08436913e-07 9.46398597e-07 -5.09525332e-07] [-4.08436913e-07 9.46398597e-07 5.09525332e-07] [-5.04858909e-07 5.51019759e-07 8.74479111e-08] [ 5.04858909e-07 5.51019759e-07 -8.74479111e-08] [ 5.04858909e-07 -5.51019759e-07 -8.74479111e-08] [-5.04858909e-07 -5.51019759e-07 8.74479111e-08] [ 7.88598819e-07 1.74643058e-07 2.63770805e-07] [-7.88598819e-07 1.74643058e-07 -2.63770805e-07] [-7.88598819e-07 -1.74643058e-07 -2.63770805e-07] [ 7.88598819e-07 -1.74643058e-07 2.63770805e-07] [ 1.95651798e-07 -1.14183729e-07 -6.64042272e-07] [-1.95651798e-07 -1.14183729e-07 6.64042272e-07] [-1.95651798e-07 1.14183729e-07 6.64042272e-07] [ 1.95651798e-07 1.14183729e-07 -6.64042272e-07] [-4.72770566e-07 6.58177845e-08 -4.00664953e-07] [ 4.72770566e-07 6.58177845e-08 4.00664953e-07] [ 4.72770566e-07 -6.58177845e-08 4.00664953e-07] [-4.72770566e-07 -6.58177845e-08 -4.00664953e-07] [ 4.52682604e-07 -3.57500054e-07 -4.41554381e-07] [-4.52682604e-07 -3.57500054e-07 4.41554381e-07] [-4.52682604e-07 3.57500054e-07 4.41554381e-07] [ 4.52682604e-07 3.57500054e-07 -4.41554381e-07] [ 3.24595046e-07 6.65000087e-07 1.93473463e-08] [-3.24595046e-07 6.65000087e-07 -1.93473463e-08] [-3.24595046e-07 -6.65000087e-07 -1.93473463e-08] [ 3.24595046e-07 -6.65000087e-07 1.93473463e-08] [-2.98635781e-07 -2.21852839e-08 -8.05542130e-08] [ 2.98635781e-07 -2.21852839e-08 8.05542130e-08] [ 2.98635781e-07 2.21852839e-08 8.05542130e-08] [-2.98635781e-07 2.21852839e-08 -8.05542130e-08] [-2.58780432e-07 -1.53039531e-07 4.73920624e-07] [ 2.58780432e-07 -1.53039531e-07 -4.73920624e-07] [ 2.58780432e-07 1.53039531e-07 -4.73920624e-07] [-2.58780432e-07 1.53039531e-07 4.73920624e-07]] stress = [-7.05148973e-09 -6.18468544e-09 -1.04886850e-08 8.15576501e-27 -3.28324790e-09 6.00147231e-27] energy per atom = -6.804813954788992 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0