element(s): ['O', 'Si'] AFLOW prototype label: A2B_mP54_13_ae8g_f4g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', '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', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.4722', '1.1847649', '2.3698375', '116.1632', '0.29340794', '0.49708126', '0.075405634', '0.27699084', '0.971243', '0.71632516', '0.19996534', '0.95436986', '0.022237329', '0.22048636', '0.10810871', '0.68039175', '0.49136786', '0.97763121', '0.63910818', '0.69465284', '0.077027513', '0.95140278', '0.50722618', '0.1370165', '0.69196333', '0.38671742', '0.27510364', '0.47496446', '0.61165034', '0.17485345', '0.95572711', '0.17479778', '0.0098159899', '0.80053151', '0.60394297', '0.055781708', '0.92988295', '0.35145334', '0.32041137', '0.42957401', '0.65424317', '0.079720283'] 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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.29340794 0.25 ] [0.07540563 0.27699084 0.971243 ] [0.71632516 0.19996534 0.95436986] [0.02223733 0.22048636 0.10810871] [0.68039175 0.49136786 0.97763121] [0.63910818 0.69465284 0.07702751] [0.95140278 0.50722618 0.1370165 ] [0.69196333 0.38671742 0.27510364] [0.47496446 0.61165034 0.17485345] [0.5 0.49708126 0.25 ] [0.95572711 0.17479778 0.00981599] [0.80053151 0.60394297 0.05578171] [0.92988295 0.35145334 0.32041137] [0.42957401 0.65424317 0.07972028]] spacegroup = 13 cell = [[7.4722, 0, 0], [0, 8.8528, 0], [-7.8079349549867, 0, 15.893579651818]] ========================================= Step Time Energy fmax BFGS: 0 21:50:35 -352.683301 13.1852 BFGS: 1 21:50:36 -353.350087 3.7448 BFGS: 2 21:50:36 -353.707647 8.3635 BFGS: 3 21:50:36 -354.716882 2.3880 BFGS: 4 21:50:36 -354.391558 15.7275 BFGS: 5 21:50:36 -354.069508 15.5527 BFGS: 6 21:50:36 -354.796129 2.9499 BFGS: 7 21:50:36 -355.231149 1.5698 BFGS: 8 21:50:36 -355.400146 1.2342 BFGS: 9 21:50:36 -355.468237 1.2862 BFGS: 10 21:50:36 -355.500769 4.2065 BFGS: 11 21:50:36 -355.547723 1.0275 BFGS: 12 21:50:36 -355.566919 0.5920 BFGS: 13 21:50:37 -355.588847 2.5077 BFGS: 14 21:50:37 -355.609550 0.7509 BFGS: 15 21:50:37 -355.642683 0.3174 BFGS: 16 21:50:37 -355.689700 0.7252 BFGS: 17 21:50:37 -355.728111 1.0089 BFGS: 18 21:50:37 -355.762122 1.1421 BFGS: 19 21:50:38 -355.794387 1.1374 BFGS: 20 21:50:39 -355.825244 0.9898 BFGS: 21 21:50:40 -355.855816 0.6363 BFGS: 22 21:50:41 -355.884810 0.2745 BFGS: 23 21:50:42 -355.912314 0.3183 BFGS: 24 21:50:42 -355.937733 0.5274 BFGS: 25 21:50:43 -355.963628 0.5223 BFGS: 26 21:50:44 -355.987523 0.3583 BFGS: 27 21:50:45 -356.006665 0.2504 BFGS: 28 21:50:45 -356.021873 0.1874 BFGS: 29 21:50:46 -356.036673 0.1587 BFGS: 30 21:50:47 -356.049704 0.1224 BFGS: 31 21:50:48 -356.062645 0.1180 BFGS: 32 21:50:48 -356.081711 0.1305 BFGS: 33 21:50:49 -356.097906 0.1344 BFGS: 34 21:50:50 -356.113883 0.1509 BFGS: 35 21:50:51 -356.127505 0.1392 BFGS: 36 21:50:51 -356.132680 0.1703 BFGS: 37 21:50:52 -356.136370 0.1833 BFGS: 38 21:50:53 -356.137094 0.1992 BFGS: 39 21:50:54 -356.145220 0.1842 BFGS: 40 21:50:55 -356.159780 0.2208 BFGS: 41 21:50:56 -356.171089 0.1699 BFGS: 42 21:50:57 -356.181033 0.1662 BFGS: 43 21:50:57 -356.189732 0.1300 BFGS: 44 21:50:58 -356.197716 0.1333 BFGS: 45 21:50:58 -356.205077 0.1392 BFGS: 46 21:50:58 -356.211794 0.1408 BFGS: 47 21:50:59 -356.218425 0.1446 BFGS: 48 21:51:00 -356.224648 0.1629 BFGS: 49 21:51:01 -356.230709 0.1802 BFGS: 50 21:51:01 -356.236557 0.1964 BFGS: 51 21:51:02 -356.243423 0.2127 BFGS: 52 21:51:03 -356.250478 0.2280 BFGS: 53 21:51:04 -356.258435 0.2419 BFGS: 54 21:51:05 -356.265605 0.2617 BFGS: 55 21:51:05 -356.273254 0.2840 BFGS: 56 21:51:06 -355.686755 24.4013 BFGS: 57 21:51:06 -356.304751 2.6628 BFGS: 58 21:51:07 -356.307877 2.0713 BFGS: 59 21:51:08 -356.334750 1.2567 BFGS: 60 21:51:08 -356.358883 0.6380 BFGS: 61 21:51:09 -356.373882 1.0654 BFGS: 62 21:51:09 -356.388769 1.2944 BFGS: 63 21:51:10 -356.406040 1.5936 BFGS: 64 21:51:11 -356.426228 1.6390 BFGS: 65 21:51:11 -356.429205 2.2843 BFGS: 66 21:51:12 -356.469025 0.3587 BFGS: 67 21:51:13 -356.475304 0.2653 BFGS: 68 21:51:14 -356.486170 0.3298 BFGS: 69 21:51:14 -356.487990 0.2720 BFGS: 70 21:51:15 -356.491426 0.1902 BFGS: 71 21:51:15 -356.494205 0.1364 BFGS: 72 21:51:16 -356.498630 0.1262 BFGS: 73 21:51:17 -356.502651 0.1130 BFGS: 74 21:51:17 -356.502249 0.1501 BFGS: 75 21:51:18 -356.504602 0.0864 BFGS: 76 21:51:18 -356.505321 0.0980 BFGS: 77 21:51:19 -356.506015 0.1272 BFGS: 78 21:51:20 -356.506637 0.1127 BFGS: 79 21:51:20 -356.507698 0.0685 BFGS: 80 21:51:21 -356.509367 0.0819 BFGS: 81 21:51:22 -356.511754 0.2174 BFGS: 82 21:51:23 -356.514356 0.3182 BFGS: 83 21:51:23 -356.516822 0.3074 BFGS: 84 21:51:24 -356.517676 0.1613 BFGS: 85 21:51:24 -356.517812 0.1441 BFGS: 86 21:51:25 -356.518979 0.1726 BFGS: 87 21:51:26 -356.521741 0.1979 BFGS: 88 21:51:26 -356.523163 0.1492 BFGS: 89 21:51:27 -356.525180 0.0720 BFGS: 90 21:51:28 -356.526917 0.0795 BFGS: 91 21:51:28 -356.529217 0.1126 BFGS: 92 21:51:29 -356.530882 0.1086 BFGS: 93 21:51:30 -356.532235 0.0517 BFGS: 94 21:51:30 -356.532765 0.0348 BFGS: 95 21:51:31 -356.533230 0.0548 BFGS: 96 21:51:32 -356.533946 0.0644 BFGS: 97 21:51:32 -356.534965 0.0432 BFGS: 98 21:51:33 -356.535957 0.0499 BFGS: 99 21:51:33 -356.538723 0.1253 BFGS: 100 21:51:34 -356.537771 0.0416 BFGS: 101 21:51:35 -356.537536 0.0227 BFGS: 102 21:51:35 -356.537299 0.0128 BFGS: 103 21:51:36 -356.537344 0.0125 BFGS: 104 21:51:37 -356.537447 0.0116 BFGS: 105 21:51:38 -356.537453 0.0138 BFGS: 106 21:51:38 -356.537349 0.0158 BFGS: 107 21:51:38 -356.537084 0.0187 BFGS: 108 21:51:39 -356.536774 0.0219 BFGS: 109 21:51:39 -356.536527 0.0198 BFGS: 110 21:51:40 -356.536424 0.0174 BFGS: 111 21:51:41 -356.536458 0.0202 BFGS: 112 21:51:41 -356.536588 0.0155 BFGS: 113 21:51:42 -356.536708 0.0150 BFGS: 114 21:51:43 -356.536797 0.0193 BFGS: 115 21:51:44 -356.536845 0.0264 BFGS: 116 21:51:44 -356.536867 0.0226 BFGS: 117 21:51:45 -356.536894 0.0106 BFGS: 118 21:51:45 -356.536961 0.0094 BFGS: 119 21:51:46 -356.537091 0.0206 BFGS: 120 21:51:47 -356.537285 0.0298 BFGS: 121 21:51:47 -356.537468 0.0246 BFGS: 122 21:51:48 -356.537579 0.0103 BFGS: 123 21:51:49 -356.537649 0.0070 BFGS: 124 21:51:50 -356.537729 0.0155 BFGS: 125 21:51:51 -356.537824 0.0143 BFGS: 126 21:51:52 -356.537904 0.0061 BFGS: 127 21:51:53 -356.537956 0.0032 BFGS: 128 21:51:53 -356.537998 0.0048 BFGS: 129 21:51:54 -356.538035 0.0060 BFGS: 130 21:51:55 -356.538060 0.0041 BFGS: 131 21:51:56 -356.538074 0.0026 BFGS: 132 21:51:56 -356.538082 0.0057 BFGS: 133 21:51:57 -356.538084 0.0101 BFGS: 134 21:51:58 -356.538085 0.0102 BFGS: 135 21:51:59 -356.538087 0.0065 BFGS: 136 21:51:59 -356.538085 0.0030 BFGS: 137 21:52:00 -356.538073 0.0060 BFGS: 138 21:52:01 -356.538042 0.0116 BFGS: 139 21:52:02 -356.537991 0.0136 BFGS: 140 21:52:02 -356.537932 0.0117 BFGS: 141 21:52:02 -356.537863 0.0083 BFGS: 142 21:52:03 -356.537776 0.0083 BFGS: 143 21:52:04 -356.537679 0.0132 BFGS: 144 21:52:05 -356.537616 0.0148 BFGS: 145 21:52:05 -356.537630 0.0099 BFGS: 146 21:52:06 -356.537681 0.0041 BFGS: 147 21:52:07 -356.537725 0.0018 BFGS: 148 21:52:07 -356.537758 0.0025 BFGS: 149 21:52:08 -356.537775 0.0025 BFGS: 150 21:52:09 -356.537777 0.0018 BFGS: 151 21:52:10 -356.537778 0.0012 BFGS: 152 21:52:10 -356.537784 0.0009 BFGS: 153 21:52:11 -356.537793 0.0009 BFGS: 154 21:52:12 -356.537802 0.0007 BFGS: 155 21:52:12 -356.537807 0.0004 BFGS: 156 21:52:13 -356.537808 0.0005 BFGS: 157 21:52:14 -356.537806 0.0008 BFGS: 158 21:52:15 -356.537802 0.0015 BFGS: 159 21:52:15 -356.537793 0.0024 BFGS: 160 21:52:15 -356.537781 0.0031 BFGS: 161 21:52:16 -356.537769 0.0030 BFGS: 162 21:52:17 -356.537767 0.0018 BFGS: 163 21:52:17 -356.537780 0.0015 BFGS: 164 21:52:18 -356.537801 0.0019 BFGS: 165 21:52:19 -356.537816 0.0016 BFGS: 166 21:52:20 -356.537819 0.0007 BFGS: 167 21:52:21 -356.537816 0.0002 BFGS: 168 21:52:22 -356.537813 0.0003 BFGS: 169 21:52:23 -356.537810 0.0003 BFGS: 170 21:52:24 -356.537809 0.0001 BFGS: 171 21:52:25 -356.537809 0.0000 BFGS: 172 21:52:25 -356.537810 0.0000 BFGS: 173 21:52:26 -356.537810 0.0000 BFGS: 174 21:52:26 -356.537810 0.0000 BFGS: 175 21:52:27 -356.537810 0.0000 BFGS: 176 21:52:29 -356.537810 0.0000 BFGS: 177 21:52:29 -356.537810 0.0000 BFGS: 178 21:52:30 -356.537810 0.0000 BFGS: 179 21:52:31 -356.537810 0.0000 BFGS: 180 21:52:32 -356.537810 0.0000 BFGS: 181 21:52:32 -356.537810 0.0000 BFGS: 182 21:52:33 -356.537810 0.0000 BFGS: 183 21:52:35 -356.537810 0.0000 BFGS: 184 21:52:35 -356.537810 0.0000 BFGS: 185 21:52:36 -356.537809 0.0002 BFGS: 186 21:52:36 -356.537810 0.0000 BFGS: 187 21:52:38 -356.537810 0.0000 BFGS: 188 21:52:38 -356.537810 0.0000 BFGS: 189 21:52:39 -356.537810 0.0000 BFGS: 190 21:52:39 -356.537810 0.0000 BFGS: 191 21:52:40 -356.537810 0.0000 BFGS: 192 21:52:41 -356.537810 0.0000 BFGS: 193 21:52:42 -356.537810 0.0000 BFGS: 194 21:52:43 -356.537810 0.0000 BFGS: 195 21:52:44 -356.537810 0.0000 BFGS: 196 21:52:45 -356.537810 0.0000 BFGS: 197 21:52:47 -356.537810 0.0000 BFGS: 198 21:52:47 -356.537810 0.0000 BFGS: 199 21:52:49 -356.537810 0.0000 BFGS: 200 21:52:51 -356.537810 0.0000 BFGS: 201 21:52:52 -356.537810 0.0000 BFGS: 202 21:52:52 -356.537810 0.0000 BFGS: 203 21:52:53 -356.537810 0.0000 BFGS: 204 21:52:54 -356.537810 0.0000 BFGS: 205 21:52:54 -356.537810 0.0000 BFGS: 206 21:52:55 -356.537810 0.0000 BFGS: 207 21:52:56 -356.537810 0.0000 BFGS: 208 21:52:56 -356.537810 0.0000 BFGS: 209 21:52:57 -356.537810 0.0000 BFGS: 210 21:52:57 -356.537810 0.0000 BFGS: 211 21:52:58 -356.537810 0.0000 BFGS: 212 21:52:59 -356.537810 0.0000 BFGS: 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0.0000 BFGS: 266 21:53:40 -356.537810 0.0000 BFGS: 267 21:53:40 -356.537810 0.0000 BFGS: 268 21:53:41 -356.537810 0.0000 BFGS: 269 21:53:42 -356.537810 0.0000 BFGS: 270 21:53:42 -356.537810 0.0000 BFGS: 271 21:53:43 -356.537810 0.0000 BFGS: 272 21:53:44 -356.537810 0.0000 BFGS: 273 21:53:44 -356.537810 0.0000 BFGS: 274 21:53:45 -356.537810 0.0000 BFGS: 275 21:53:46 -356.537810 0.0000 BFGS: 276 21:53:47 -356.537810 0.0000 BFGS: 277 21:53:47 -356.537810 0.0000 BFGS: 278 21:53:48 -356.537810 0.0000 BFGS: 279 21:53:49 -356.537810 0.0000 BFGS: 280 21:53:49 -356.537810 0.0000 BFGS: 281 21:53:50 -356.537810 0.0000 BFGS: 282 21:53:51 -356.537810 0.0000 BFGS: 283 21:53:51 -356.537810 0.0000 BFGS: 284 21:53:52 -356.537810 0.0000 BFGS: 285 21:53:53 -356.537810 0.0000 BFGS: 286 21:53:54 -356.537810 0.0000 BFGS: 287 21:53:55 -356.537810 0.0000 BFGS: 288 21:53:56 -356.537810 0.0000 BFGS: 289 21:53:56 -356.537810 0.0000 BFGS: 290 21:53:57 -356.537810 0.0000 BFGS: 291 21:53:58 -356.537810 0.0000 BFGS: 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0.0000 BFGS: 2916 22:22:57 -356.537810 0.0000 BFGS: 2917 22:22:58 -356.537810 0.0000 BFGS: 2918 22:22:58 -356.537810 0.0000 BFGS: 2919 22:22:59 -356.537810 0.0000 BFGS: 2920 22:22:59 -356.537810 0.0000 BFGS: 2921 22:22:59 -356.537810 0.0000 BFGS: 2922 22:22:59 -356.537810 0.0000 BFGS: 2923 22:22:59 -356.537810 0.0000 BFGS: 2924 22:23:00 -356.537810 0.0000 BFGS: 2925 22:23:00 -356.537810 0.0000 BFGS: 2926 22:23:01 -356.537810 0.0000 BFGS: 2927 22:23:02 -356.537810 0.0000 BFGS: 2928 22:23:02 -356.537810 0.0000 BFGS: 2929 22:23:02 -356.537810 0.0000 BFGS: 2930 22:23:03 -356.537810 0.0000 BFGS: 2931 22:23:04 -356.537810 0.0000 BFGS: 2932 22:23:05 -356.537810 0.0000 BFGS: 2933 22:23:06 -356.537810 0.0000 BFGS: 2934 22:23:06 -356.537810 0.0000 BFGS: 2935 22:23:06 -356.537810 0.0000 BFGS: 2936 22:23:07 -356.537810 0.0000 BFGS: 2937 22:23:07 -356.537810 0.0000 BFGS: 2938 22:23:08 -356.537810 0.0000 BFGS: 2939 22:23:09 -356.537810 0.0000 BFGS: 2940 22:23:09 -356.537810 0.0000 BFGS: 2941 22:23:10 -356.537810 0.0000 BFGS: 2942 22:23:10 -356.537810 0.0000 BFGS: 2943 22:23:11 -356.537810 0.0000 BFGS: 2944 22:23:11 -356.537810 0.0000 BFGS: 2945 22:23:11 -356.537810 0.0000 BFGS: 2946 22:23:13 -356.537810 0.0000 BFGS: 2947 22:23:13 -356.537810 0.0000 BFGS: 2948 22:23:14 -356.537810 0.0000 BFGS: 2949 22:23:15 -356.537810 0.0000 BFGS: 2950 22:23:15 -356.537810 0.0000 BFGS: 2951 22:23:17 -356.537810 0.0000 BFGS: 2952 22:23:18 -356.537810 0.0000 BFGS: 2953 22:23:19 -356.537810 0.0000 BFGS: 2954 22:23:20 -356.537810 0.0000 BFGS: 2955 22:23:20 -356.537810 0.0000 BFGS: 2956 22:23:21 -356.537810 0.0000 BFGS: 2957 22:23:21 -356.537810 0.0000 BFGS: 2958 22:23:22 -356.537810 0.0000 BFGS: 2959 22:23:23 -356.537810 0.0000 BFGS: 2960 22:23:23 -356.537810 0.0000 BFGS: 2961 22:23:25 -356.537810 0.0000 BFGS: 2962 22:23:25 -356.537810 0.0000 BFGS: 2963 22:23:26 -356.537810 0.0000 BFGS: 2964 22:23:26 -356.537810 0.0000 BFGS: 2965 22:23:27 -356.537810 0.0000 BFGS: 2966 22:23:28 -356.537810 0.0000 BFGS: 2967 22:23:28 -356.537810 0.0000 BFGS: 2968 22:23:29 -356.537810 0.0000 BFGS: 2969 22:23:30 -356.537810 0.0000 BFGS: 2970 22:23:31 -356.537810 0.0000 BFGS: 2971 22:23:32 -356.537810 0.0000 BFGS: 2972 22:23:32 -356.537810 0.0000 BFGS: 2973 22:23:33 -356.537810 0.0000 BFGS: 2974 22:23:35 -356.537810 0.0000 BFGS: 2975 22:23:36 -356.537810 0.0000 BFGS: 2976 22:23:36 -356.537810 0.0000 BFGS: 2977 22:23:37 -356.537810 0.0000 BFGS: 2978 22:23:38 -356.537810 0.0000 BFGS: 2979 22:23:39 -356.537810 0.0000 BFGS: 2980 22:23:39 -356.537810 0.0000 BFGS: 2981 22:23:40 -356.537810 0.0000 BFGS: 2982 22:23:41 -356.537810 0.0000 BFGS: 2983 22:23:41 -356.537810 0.0000 BFGS: 2984 22:23:41 -356.537810 0.0000 BFGS: 2985 22:23:42 -356.537810 0.0000 BFGS: 2986 22:23:42 -356.537810 0.0000 BFGS: 2987 22:23:43 -356.537810 0.0000 BFGS: 2988 22:23:44 -356.537810 0.0000 BFGS: 2989 22:23:44 -356.537810 0.0000 BFGS: 2990 22:23:46 -356.537810 0.0000 BFGS: 2991 22:23:46 -356.537810 0.0000 BFGS: 2992 22:23:47 -356.537810 0.0000 BFGS: 2993 22:23:47 -356.537810 0.0000 BFGS: 2994 22:23:48 -356.537810 0.0000 BFGS: 2995 22:23:48 -356.537810 0.0000 BFGS: 2996 22:23:49 -356.537810 0.0000 BFGS: 2997 22:23:50 -356.537810 0.0000 BFGS: 2998 22:23:50 -356.537810 0.0000 BFGS: 2999 22:23:51 -356.537810 0.0000 BFGS: 3000 22:23:51 -356.537810 0.0000 BFGS: 3001 22:23:52 -356.537810 0.0000 BFGS: 3002 22:23:52 -356.537810 0.0000 BFGS: 3003 22:23:52 -356.537810 0.0000 BFGS: 3004 22:23:53 -356.537810 0.0000 BFGS: 3005 22:23:54 -356.537810 0.0000 BFGS: 3006 22:23:54 -356.537810 0.0000 BFGS: 3007 22:23:55 -356.537810 0.0000 BFGS: 3008 22:23:55 -356.537810 0.0000 BFGS: 3009 22:23:56 -356.537810 0.0000 BFGS: 3010 22:23:56 -356.537810 0.0000 BFGS: 3011 22:23:57 -356.537810 0.0000 BFGS: 3012 22:23:58 -356.537810 0.0000 BFGS: 3013 22:23:58 -356.537810 0.0000 BFGS: 3014 22:23:58 -356.537810 0.0000 BFGS: 3015 22:23:59 -356.537810 0.0000 BFGS: 3016 22:23:59 -356.537810 0.0000 BFGS: 3017 22:24:00 -356.537810 0.0000 BFGS: 3018 22:24:01 -356.537810 0.0000 BFGS: 3019 22:24:02 -356.537810 0.0000 BFGS: 3020 22:24:02 -356.537810 0.0000 BFGS: 3021 22:24:03 -356.537810 0.0000 BFGS: 3022 22:24:03 -356.537810 0.0000 BFGS: 3023 22:24:04 -356.537810 0.0000 BFGS: 3024 22:24:05 -356.537810 0.0000 BFGS: 3025 22:24:05 -356.537810 0.0000 BFGS: 3026 22:24:05 -356.537810 0.0000 BFGS: 3027 22:24:05 -356.537810 0.0000 BFGS: 3028 22:24:06 -356.537810 0.0000 BFGS: 3029 22:24:06 -356.537810 0.0000 BFGS: 3030 22:24:07 -356.537810 0.0000 BFGS: 3031 22:24:07 -356.537810 0.0000 BFGS: 3032 22:24:07 -356.537810 0.0000 BFGS: 3033 22:24:08 -356.537810 0.0000 BFGS: 3034 22:24:09 -356.537810 0.0000 BFGS: 3035 22:24:10 -356.537810 0.0000 BFGS: 3036 22:24:10 -356.537810 0.0000 BFGS: 3037 22:24:11 -356.537810 0.0000 BFGS: 3038 22:24:12 -356.537810 0.0000 BFGS: 3039 22:24:12 -356.537810 0.0000 BFGS: 3040 22:24:13 -356.537810 0.0000 BFGS: 3041 22:24:13 -356.537810 0.0000 BFGS: 3042 22:24:14 -356.537810 0.0000 BFGS: 3043 22:24:15 -356.537810 0.0000 BFGS: 3044 22:24:16 -356.537810 0.0000 BFGS: 3045 22:24:17 -356.537810 0.0000 BFGS: 3046 22:24:19 -356.537810 0.0000 BFGS: 3047 22:24:20 -356.537810 0.0000 BFGS: 3048 22:24:21 -356.537810 0.0000 BFGS: 3049 22:24:22 -356.537810 0.0000 BFGS: 3050 22:24:22 -356.537810 0.0000 BFGS: 3051 22:24:24 -356.537810 0.0000 BFGS: 3052 22:24:25 -356.537810 0.0000 BFGS: 3053 22:24:26 -356.537810 0.0000 BFGS: 3054 22:24:27 -356.537810 0.0000 BFGS: 3055 22:24:28 -356.537810 0.0000 BFGS: 3056 22:24:28 -356.537810 0.0000 BFGS: 3057 22:24:29 -356.537810 0.0000 BFGS: 3058 22:24:30 -356.537810 0.0000 BFGS: 3059 22:24:30 -356.537810 0.0000 BFGS: 3060 22:24:31 -356.537810 0.0000 BFGS: 3061 22:24:32 -356.537810 0.0000 BFGS: 3062 22:24:33 -356.537810 0.0000 BFGS: 3063 22:24:33 -356.537810 0.0000 BFGS: 3064 22:24:34 -356.537810 0.0000 BFGS: 3065 22:24:35 -356.537810 0.0000 BFGS: 3066 22:24:36 -356.537810 0.0000 BFGS: 3067 22:24:36 -356.537810 0.0000 BFGS: 3068 22:24:37 -356.537810 0.0000 BFGS: 3069 22:24:38 -356.537810 0.0000 Minimization converged after 3069 steps. Maximum force component: 6.654130758261307e-09 eV/Angstrom Maximum stress component: 1.962547549498176e-11 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [7.97778013e-16 0.00000000e+00 5.00000000e-01] [3.98837524e-16 2.81968632e-01 2.50000000e-01] [1.59542493e-15 7.18031368e-01 7.50000000e-01] [5.76505606e-02 2.88250928e-01 9.69341743e-01] [9.42349439e-01 2.88250928e-01 5.30658257e-01] [9.42349439e-01 7.11749072e-01 3.06582572e-02] [5.76505606e-02 7.11749072e-01 4.69341743e-01] [7.39220311e-01 2.14664692e-01 9.90407652e-01] [2.60779689e-01 2.14664692e-01 5.09592348e-01] [2.60779689e-01 7.85335308e-01 9.59234776e-03] [7.39220311e-01 7.85335308e-01 4.90407652e-01] [1.06385531e-01 2.22777160e-01 1.22729900e-01] [8.93614469e-01 2.22777160e-01 3.77270100e-01] [8.93614469e-01 7.77222840e-01 8.77270100e-01] [1.06385531e-01 7.77222840e-01 6.22729900e-01] [6.58212070e-01 5.06398129e-01 9.70227092e-01] [3.41787930e-01 5.06398129e-01 5.29772908e-01] [3.41787930e-01 4.93601871e-01 2.97729081e-02] [6.58212070e-01 4.93601871e-01 4.70227092e-01] [6.49534209e-01 6.92368316e-01 8.52629839e-02] [3.50465791e-01 6.92368316e-01 4.14737016e-01] [3.50465791e-01 3.07631684e-01 9.14737016e-01] [6.49534209e-01 3.07631684e-01 5.85262984e-01] [9.41456096e-01 4.83546506e-01 1.29289601e-01] [5.85439038e-02 4.83546506e-01 3.70710399e-01] [5.85439038e-02 5.16453494e-01 8.70710399e-01] [9.41456096e-01 5.16453494e-01 6.29289601e-01] [6.84092987e-01 4.28969713e-01 2.54505513e-01] [3.15907013e-01 4.28969713e-01 2.45494487e-01] [3.15907013e-01 5.71030287e-01 7.45494487e-01] [6.84092987e-01 5.71030287e-01 7.54505513e-01] [4.17337218e-01 6.47722191e-01 1.66275219e-01] [5.82662782e-01 6.47722191e-01 3.33724781e-01] [5.82662782e-01 3.52277809e-01 8.33724781e-01] [4.17337218e-01 3.52277809e-01 6.66275219e-01] [5.00000000e-01 5.37239437e-01 2.50000000e-01] [5.00000000e-01 4.62760563e-01 7.50000000e-01] [9.77909100e-01 1.76621540e-01 2.18083728e-02] [2.20909001e-02 1.76621540e-01 4.78191627e-01] [2.20909001e-02 8.23378460e-01 9.78191627e-01] [9.77909100e-01 8.23378460e-01 5.21808373e-01] [8.00462308e-01 6.02088830e-01 5.55717122e-02] [1.99537692e-01 6.02088830e-01 4.44428288e-01] [1.99537692e-01 3.97911170e-01 9.44428288e-01] [8.00462308e-01 3.97911170e-01 5.55571712e-01] [9.06119713e-01 3.51285247e-01 3.11825079e-01] [9.38802865e-02 3.51285247e-01 1.88174921e-01] [9.38802865e-02 6.48714753e-01 6.88174921e-01] [9.06119713e-01 6.48714753e-01 8.11825079e-01] [4.19929582e-01 6.59883955e-01 7.36207344e-02] [5.80070418e-01 6.59883955e-01 4.26379266e-01] [5.80070418e-01 3.40116045e-01 9.26379266e-01] [4.19929582e-01 3.40116045e-01 5.73620734e-01]] cellpar = Cell([[7.236549054135045, 1.0969976718170923e-18, -0.030078694082883734], [1.3212833125647554e-18, 8.584885100944026, 5.762109630825154e-20], [-7.626981228780047, -1.0419925685452574e-18, 15.333395548922061]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.14719069e-24 1.43819883e-09 6.35419367e-24] [ 6.14719069e-24 -1.43819883e-09 -6.35419367e-24] [-5.03141975e-10 -1.26619957e-09 1.71108761e-09] [ 5.03141975e-10 -1.26619957e-09 -1.71108761e-09] [ 5.03141975e-10 1.26619957e-09 -1.71108761e-09] [-5.03141975e-10 1.26619957e-09 1.71108761e-09] [ 1.66168712e-09 -4.30827410e-10 7.30499076e-10] [-1.66168712e-09 -4.30827410e-10 -7.30499076e-10] [-1.66168712e-09 4.30827410e-10 -7.30499076e-10] [ 1.66168712e-09 4.30827410e-10 7.30499076e-10] [-3.57589833e-10 -3.11911099e-10 -1.46674896e-09] [ 3.57589833e-10 -3.11911099e-10 1.46674896e-09] [ 3.57589833e-10 3.11911099e-10 1.46674896e-09] [-3.57589833e-10 3.11911099e-10 -1.46674896e-09] [-1.19756274e-09 9.23958468e-10 -5.53526166e-10] [ 1.19756274e-09 9.23958468e-10 5.53526166e-10] [ 1.19756274e-09 -9.23958468e-10 5.53526166e-10] [-1.19756274e-09 -9.23958468e-10 -5.53526166e-10] [ 3.29716896e-11 7.91078755e-10 7.17131207e-10] [-3.29716896e-11 7.91078755e-10 -7.17131207e-10] [-3.29716896e-11 -7.91078755e-10 -7.17131207e-10] [ 3.29716896e-11 -7.91078755e-10 7.17131207e-10] [-5.44909444e-10 -2.36685687e-10 8.79835133e-10] [ 5.44909444e-10 -2.36685687e-10 -8.79835133e-10] [ 5.44909444e-10 2.36685687e-10 -8.79835133e-10] [-5.44909444e-10 2.36685687e-10 8.79835133e-10] [-3.95779125e-10 2.32842110e-10 -3.97603825e-10] [ 3.95779125e-10 2.32842110e-10 3.97603825e-10] [ 3.95779125e-10 -2.32842110e-10 3.97603825e-10] [-3.95779125e-10 -2.32842110e-10 -3.97603825e-10] [ 3.76072758e-10 -9.85142686e-10 5.48745574e-10] [-3.76072758e-10 -9.85142686e-10 -5.48745574e-10] [-3.76072758e-10 9.85142686e-10 -5.48745574e-10] [ 3.76072758e-10 9.85142686e-10 5.48745574e-10] [ 5.98628935e-24 2.31479512e-09 -2.48649759e-26] [-5.98628935e-24 -2.31479512e-09 2.48649759e-26] [-3.97042742e-10 6.65413076e-09 -7.44706813e-10] [ 3.97042742e-10 6.65413076e-09 7.44706813e-10] [ 3.97042742e-10 -6.65413076e-09 7.44706813e-10] [-3.97042742e-10 -6.65413076e-09 -7.44706813e-10] [ 4.51290562e-09 2.78828018e-09 -1.32270455e-09] [-4.51290562e-09 2.78828018e-09 1.32270455e-09] [-4.51290562e-09 -2.78828018e-09 1.32270455e-09] [ 4.51290562e-09 -2.78828018e-09 -1.32270455e-09] [ 8.80656961e-10 -3.18012962e-09 -8.31852092e-10] [-8.80656961e-10 -3.18012962e-09 8.31852092e-10] [-8.80656961e-10 3.18012962e-09 8.31852092e-10] [ 8.80656961e-10 3.18012962e-09 -8.31852092e-10] [-3.38531228e-09 2.44083893e-09 6.65475139e-10] [ 3.38531228e-09 2.44083893e-09 -6.65475139e-10] [ 3.38531228e-09 -2.44083893e-09 -6.65475139e-10] [-3.38531228e-09 -2.44083893e-09 6.65475139e-10]] stress = [ 2.13897213e-12 -1.96254755e-11 1.03344944e-11 2.96237712e-30 -1.83545846e-11 -5.03704903e-30] energy per atom = -6.506538929557752 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0