element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_8_4a10b_6b Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', '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', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4908', '1.4535879', '0.85881916', '74.5131', '0.24616373', '0.28247793', '0.76543584', '0.69548932', '0.12025346', '0.74263471', '0.87659597', '0.28371303', '0.56039698', '0.62039546', '0.28702385', '0.18159256', '0.11548908', '0.51253531', '0.44394395', '0.62094608', '0.71536991', '0.65735817', '0.66553901', '0.8008207', '0.3120094', '0.16693981', '0.23371115', '0.68927164', '0.16138536', '0.77730289', '0.49671207', '0.77487926', '0.99715436', '0.74402029', '0.24996152', '0.0074115074', '0.82343831', '0.12956118', '0.48985132', '0.34851968', '0.66080169', '0.19405024', '0.35060109', '0.75463974', '0.10727636', '0.80605312', '0.102853', '0.66941363', '0.40261412', '0.60267515', '0.314305', '0.64676481', '0.7570245', '0.89628234', '0.19956881', '0.10065051', '0.32910572', '0.1007455', '0.10064773', '0.69174323'] 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', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.75383627 0. 0.71752207] [0.23456416 0. 0.30451068] [0.87974654 0. 0.25736529] [0.12340403 0. 0.71628697] [0.43960302 0.62039546 0.71297615] [0.81840744 0.11548908 0.48746469] [0.55605605 0.62094608 0.28463009] [0.34264183 0.66553901 0.1991793 ] [0.6879906 0.16693981 0.76628885] [0.31072836 0.16138536 0.22269711] [0.50328793 0.77487926 0.00284564] [0.25597971 0.24996152 0.99258849] [0.17656169 0.12956118 0.51014868] [0.65148032 0.66080169 0.80594976] [0.64939891 0.75463974 0.89272364] [0.19394688 0.102853 0.33058637] [0.59738588 0.60267515 0.685695 ] [0.35323519 0.7570245 0.10371766] [0.80043119 0.10065051 0.67089428] [0.8992545 0.10064773 0.30825677]] spacegroup = 8 cell = [[10.4908, 0, 0], [0, 15.2493, 0], [2.405752492906, 0, 8.6825715679674]] ========================================= Step Time Energy fmax BFGS: 0 15:23:41 -472.146838 2.3273 BFGS: 1 15:23:42 -471.723917 10.9500 BFGS: 2 15:23:42 -473.097230 6.5470 BFGS: 3 15:23:42 -472.833784 8.8627 BFGS: 4 15:23:43 -472.660749 7.9338 BFGS: 5 15:23:44 -472.638019 2.0107 BFGS: 6 15:23:45 -473.249360 1.0471 BFGS: 7 15:23:45 -473.723132 0.7854 BFGS: 8 15:23:45 -473.658420 5.9133 BFGS: 9 15:23:46 -473.814611 0.5890 BFGS: 10 15:23:46 -473.879156 0.7415 BFGS: 11 15:23:47 -473.908517 2.4131 BFGS: 12 15:23:47 -473.914263 1.5290 BFGS: 13 15:23:47 -473.967534 0.9668 BFGS: 14 15:23:47 -474.061348 0.9156 BFGS: 15 15:23:48 -473.889660 8.8854 BFGS: 16 15:23:48 -474.049451 2.9285 BFGS: 17 15:23:48 -473.973907 1.1239 BFGS: 18 15:23:49 -474.098693 1.2752 BFGS: 19 15:23:49 -474.124430 3.0584 BFGS: 20 15:23:49 -474.180412 0.7704 BFGS: 21 15:23:50 -474.210289 0.4430 BFGS: 22 15:23:50 -474.280083 1.0751 BFGS: 23 15:23:51 -474.339000 1.8652 BFGS: 24 15:23:51 -474.402208 1.8643 BFGS: 25 15:23:52 -474.462799 1.6494 BFGS: 26 15:23:52 -474.518858 1.3586 BFGS: 27 15:23:52 -474.570687 1.0662 BFGS: 28 15:23:53 -474.619238 0.8832 BFGS: 29 15:23:54 -474.666317 0.7016 BFGS: 30 15:23:54 -474.711716 0.5408 BFGS: 31 15:23:54 -474.756275 0.4046 BFGS: 32 15:23:55 -474.797672 0.3793 BFGS: 33 15:23:56 -474.839185 0.4161 BFGS: 34 15:23:56 -474.879851 0.4549 BFGS: 35 15:23:56 -474.919206 0.4871 BFGS: 36 15:23:57 -474.957568 0.5074 BFGS: 37 15:23:57 -474.995584 0.5435 BFGS: 38 15:23:58 -475.032839 0.5601 BFGS: 39 15:23:58 -475.068796 0.5662 BFGS: 40 15:23:59 -475.104194 0.5751 BFGS: 41 15:24:00 -475.138946 0.5761 BFGS: 42 15:24:00 -475.173869 0.6049 BFGS: 43 15:24:00 -475.207407 0.5710 BFGS: 44 15:24:01 -475.240033 0.5690 BFGS: 45 15:24:02 -475.271568 0.5436 BFGS: 46 15:24:03 -475.302048 0.5285 BFGS: 47 15:24:03 -475.331490 0.5044 BFGS: 48 15:24:04 -475.360255 0.4944 BFGS: 49 15:24:05 -475.387778 0.4653 BFGS: 50 15:24:05 -475.414028 0.4457 BFGS: 51 15:24:05 -475.439544 0.4212 BFGS: 52 15:24:05 -475.464481 0.4064 BFGS: 53 15:24:06 -475.491019 0.4769 BFGS: 54 15:24:06 -474.955711 25.9475 BFGS: 55 15:24:07 -475.518528 0.5967 BFGS: 56 15:24:07 -475.534067 0.6691 BFGS: 57 15:24:08 -475.563873 0.8730 BFGS: 58 15:24:08 -475.586869 1.2763 BFGS: 59 15:24:09 -475.607071 1.2250 BFGS: 60 15:24:09 -475.620212 0.8821 BFGS: 61 15:24:10 -475.635336 0.5432 BFGS: 62 15:24:11 -475.655259 0.2189 BFGS: 63 15:24:11 -475.661712 0.6105 BFGS: 64 15:24:11 -475.677547 0.7788 BFGS: 65 15:24:12 -475.690631 0.8726 BFGS: 66 15:24:13 -475.704314 0.8007 BFGS: 67 15:24:13 -475.719457 0.9178 BFGS: 68 15:24:13 -475.737964 0.6403 BFGS: 69 15:24:14 -475.747146 0.8320 BFGS: 70 15:24:14 -475.761468 1.7105 BFGS: 71 15:24:14 -475.771718 0.5291 BFGS: 72 15:24:15 -475.773717 0.5865 BFGS: 73 15:24:15 -475.776317 0.2753 BFGS: 74 15:24:16 -475.778374 0.4862 BFGS: 75 15:24:17 -475.787759 1.0211 BFGS: 76 15:24:17 -469.638136 16.5389 BFGS: 77 15:24:18 -475.813991 0.7901 BFGS: 78 15:24:18 -475.823051 0.4109 BFGS: 79 15:24:18 -475.828799 0.3885 BFGS: 80 15:24:19 -475.834596 0.3649 BFGS: 81 15:24:20 -475.839230 0.1638 BFGS: 82 15:24:20 -475.842951 0.0872 BFGS: 83 15:24:21 -475.846550 0.2753 BFGS: 84 15:24:21 -475.849632 0.2265 BFGS: 85 15:24:22 -475.852463 0.1300 BFGS: 86 15:24:23 -475.854911 0.1082 BFGS: 87 15:24:24 -475.857175 0.2255 BFGS: 88 15:24:24 -475.859511 0.2693 BFGS: 89 15:24:24 -475.862809 0.1549 BFGS: 90 15:24:25 -475.863920 0.0871 BFGS: 91 15:24:26 -475.864467 0.1639 BFGS: 92 15:24:26 -475.864695 0.1806 BFGS: 93 15:24:27 -475.865179 0.1265 BFGS: 94 15:24:27 -475.866375 0.1195 BFGS: 95 15:24:28 -475.866598 0.2273 BFGS: 96 15:24:29 -475.868839 0.2607 BFGS: 97 15:24:29 -475.872821 0.2193 BFGS: 98 15:24:30 -475.874623 0.2044 BFGS: 99 15:24:30 -475.876760 0.1818 BFGS: 100 15:24:31 -475.878064 0.2012 BFGS: 101 15:24:32 -475.879890 0.1800 BFGS: 102 15:24:32 -475.881229 0.0823 BFGS: 103 15:24:33 -475.884916 0.1714 BFGS: 104 15:24:33 -475.888226 0.2280 BFGS: 105 15:24:34 -475.892020 0.1951 BFGS: 106 15:24:34 -475.895541 0.0914 BFGS: 107 15:24:35 -475.898701 0.1583 BFGS: 108 15:24:35 -475.900251 0.3281 BFGS: 109 15:24:36 -475.900975 0.2875 BFGS: 110 15:24:37 -475.899563 0.2387 BFGS: 111 15:24:37 -475.900005 0.1707 BFGS: 112 15:24:38 -475.901157 0.2749 BFGS: 113 15:24:38 -475.902286 0.2493 BFGS: 114 15:24:39 -475.902035 0.1060 BFGS: 115 15:24:39 -475.902357 0.1853 BFGS: 116 15:24:40 -475.901819 0.2919 BFGS: 117 15:24:40 -475.901408 0.2437 BFGS: 118 15:24:40 -475.901564 0.0910 BFGS: 119 15:24:41 -475.902672 0.1689 BFGS: 120 15:24:42 -475.904267 0.1740 BFGS: 121 15:24:42 -475.907891 0.0816 BFGS: 122 15:24:43 -475.909641 0.0655 BFGS: 123 15:24:43 -475.911539 0.1904 BFGS: 124 15:24:44 -475.912369 0.2382 BFGS: 125 15:24:45 -475.912993 0.1765 BFGS: 126 15:24:45 -475.913714 0.1343 BFGS: 127 15:24:46 -475.914738 0.1193 BFGS: 128 15:24:46 -475.916006 0.1932 BFGS: 129 15:24:47 -475.916836 0.2501 BFGS: 130 15:24:47 -475.917821 0.1610 BFGS: 131 15:24:48 -475.918644 0.0372 BFGS: 132 15:24:48 -475.919004 0.0906 BFGS: 133 15:24:49 -475.919026 0.1240 BFGS: 134 15:24:50 -475.918850 0.0936 BFGS: 135 15:24:51 -475.918471 0.0617 BFGS: 136 15:24:51 -475.917904 0.0725 BFGS: 137 15:24:52 -475.917236 0.1265 BFGS: 138 15:24:52 -475.916567 0.1293 BFGS: 139 15:24:53 -475.916004 0.0753 BFGS: 140 15:24:53 -475.915634 0.0296 BFGS: 141 15:24:54 -475.915513 0.0891 BFGS: 142 15:24:54 -475.915613 0.1320 BFGS: 143 15:24:55 -475.916044 0.1233 BFGS: 144 15:24:55 -475.916684 0.0556 BFGS: 145 15:24:56 -475.917405 0.0551 BFGS: 146 15:24:57 -475.917862 0.0980 BFGS: 147 15:24:57 -475.918096 0.1193 BFGS: 148 15:24:58 -475.917903 0.0951 BFGS: 149 15:24:58 -475.917631 0.0770 BFGS: 150 15:24:59 -475.917434 0.0487 BFGS: 151 15:25:00 -475.917811 0.0896 BFGS: 152 15:25:00 -475.918723 0.0745 BFGS: 153 15:25:01 -475.920212 0.0366 BFGS: 154 15:25:01 -475.921366 0.0348 BFGS: 155 15:25:02 -475.922008 0.0261 BFGS: 156 15:25:02 -475.922300 0.0258 BFGS: 157 15:25:02 -475.922413 0.0175 BFGS: 158 15:25:03 -475.922326 0.0116 BFGS: 159 15:25:04 -475.922165 0.0205 BFGS: 160 15:25:04 -475.922065 0.0150 BFGS: 161 15:25:05 -475.922040 0.0165 BFGS: 162 15:25:05 -475.922089 0.0148 BFGS: 163 15:25:06 -475.922157 0.0161 BFGS: 164 15:25:06 -475.922218 0.0159 BFGS: 165 15:25:07 -475.922217 0.0176 BFGS: 166 15:25:07 -475.922158 0.0242 BFGS: 167 15:25:07 -475.922048 0.0222 BFGS: 168 15:25:08 -475.921964 0.0131 BFGS: 169 15:25:09 -475.921937 0.0088 BFGS: 170 15:25:09 -475.921998 0.0065 BFGS: 171 15:25:09 -475.922087 0.0075 BFGS: 172 15:25:10 -475.922166 0.0043 BFGS: 173 15:25:10 -475.922210 0.0031 BFGS: 174 15:25:11 -475.922231 0.0043 BFGS: 175 15:25:11 -475.922216 0.0063 BFGS: 176 15:25:12 -475.922182 0.0055 BFGS: 177 15:25:13 -475.922131 0.0036 BFGS: 178 15:25:13 -475.922087 0.0040 BFGS: 179 15:25:13 -475.922044 0.0055 BFGS: 180 15:25:14 -475.922017 0.0070 BFGS: 181 15:25:14 -475.921999 0.0058 BFGS: 182 15:25:15 -475.921991 0.0068 BFGS: 183 15:25:15 -475.921975 0.0068 BFGS: 184 15:25:16 -475.921955 0.0060 BFGS: 185 15:25:17 -475.921928 0.0042 BFGS: 186 15:25:17 -475.921915 0.0020 BFGS: 187 15:25:19 -475.921908 0.0017 BFGS: 188 15:25:19 -475.921909 0.0030 BFGS: 189 15:25:20 -475.921911 0.0035 BFGS: 190 15:25:20 -475.921920 0.0025 BFGS: 191 15:25:21 -475.921929 0.0018 BFGS: 192 15:25:21 -475.921946 0.0044 BFGS: 193 15:25:22 -475.921974 0.0083 BFGS: 194 15:25:22 -475.922027 0.0113 BFGS: 195 15:25:23 -475.922092 0.0103 BFGS: 196 15:25:23 -475.922145 0.0049 BFGS: 197 15:25:24 -475.922169 0.0024 BFGS: 198 15:25:24 -475.922187 0.0049 BFGS: 199 15:25:25 -475.922215 0.0083 BFGS: 200 15:25:25 -475.922259 0.0088 BFGS: 201 15:25:25 -475.922306 0.0055 BFGS: 202 15:25:26 -475.922343 0.0048 BFGS: 203 15:25:27 -475.922363 0.0061 BFGS: 204 15:25:28 -475.922370 0.0095 BFGS: 205 15:25:28 -475.922359 0.0086 BFGS: 206 15:25:29 -475.922344 0.0043 BFGS: 207 15:25:30 -475.922332 0.0023 BFGS: 208 15:25:30 -475.922324 0.0034 BFGS: 209 15:25:30 -475.922316 0.0050 BFGS: 210 15:25:31 -475.922311 0.0045 BFGS: 211 15:25:32 -475.922305 0.0027 BFGS: 212 15:25:32 -475.922299 0.0021 BFGS: 213 15:25:33 -475.922291 0.0022 BFGS: 214 15:25:33 -475.922284 0.0021 BFGS: 215 15:25:33 -475.922277 0.0013 BFGS: 216 15:25:34 -475.922269 0.0014 BFGS: 217 15:25:34 -475.922259 0.0010 BFGS: 218 15:25:35 -475.922252 0.0007 BFGS: 219 15:25:35 -475.922245 0.0003 BFGS: 220 15:25:35 -475.922238 0.0005 BFGS: 221 15:25:35 -475.922229 0.0005 BFGS: 222 15:25:35 -475.922224 0.0002 BFGS: 223 15:25:36 -475.922223 0.0001 BFGS: 224 15:25:36 -475.922223 0.0000 BFGS: 225 15:25:37 -475.922223 0.0001 BFGS: 226 15:25:37 -475.922223 0.0001 BFGS: 227 15:25:38 -475.922222 0.0001 BFGS: 228 15:25:38 -475.922222 0.0000 BFGS: 229 15:25:39 -475.922222 0.0000 BFGS: 230 15:25:39 -475.922222 0.0000 BFGS: 231 15:25:40 -475.922222 0.0000 BFGS: 232 15:25:40 -475.922222 0.0000 BFGS: 233 15:25:41 -475.922222 0.0000 BFGS: 234 15:25:41 -475.922221 0.0000 BFGS: 235 15:25:42 -475.922222 0.0000 BFGS: 236 15:25:42 -475.922221 0.0000 BFGS: 237 15:25:43 -475.922221 0.0000 BFGS: 238 15:25:44 -475.922221 0.0000 BFGS: 239 15:25:44 -475.922221 0.0000 BFGS: 240 15:25:45 -475.922222 0.0000 BFGS: 241 15:25:46 -475.922223 0.0000 BFGS: 242 15:25:46 -475.922224 0.0000 BFGS: 243 15:25:47 -475.922224 0.0000 BFGS: 244 15:25:47 -475.922224 0.0000 BFGS: 245 15:25:47 -475.922224 0.0000 BFGS: 246 15:25:47 -475.922224 0.0000 BFGS: 247 15:25:47 -475.922224 0.0000 BFGS: 248 15:25:47 -475.922224 0.0000 BFGS: 249 15:25:48 -475.922224 0.0000 BFGS: 250 15:25:48 -475.922225 0.0000 BFGS: 251 15:25:48 -475.922224 0.0000 BFGS: 252 15:25:48 -475.922224 0.0000 BFGS: 253 15:25:48 -475.922224 0.0000 BFGS: 254 15:25:49 -475.922224 0.0000 BFGS: 255 15:25:49 -475.922224 0.0000 BFGS: 256 15:25:49 -475.922225 0.0000 BFGS: 257 15:25:50 -475.922224 0.0000 BFGS: 258 15:25:51 -475.922224 0.0000 BFGS: 259 15:25:51 -475.922224 0.0000 BFGS: 260 15:25:52 -475.922224 0.0000 BFGS: 261 15:25:52 -475.922224 0.0000 BFGS: 262 15:25:52 -475.922224 0.0000 BFGS: 263 15:25:53 -475.922224 0.0000 BFGS: 264 15:25:54 -475.922224 0.0000 BFGS: 265 15:25:54 -475.922224 0.0000 BFGS: 266 15:25:54 -475.922224 0.0000 BFGS: 267 15:25:55 -475.922224 0.0000 BFGS: 268 15:25:56 -475.922224 0.0000 BFGS: 269 15:25:56 -475.922224 0.0000 BFGS: 270 15:25:57 -475.922224 0.0000 BFGS: 271 15:25:57 -475.922224 0.0000 BFGS: 272 15:25:58 -475.922224 0.0000 BFGS: 273 15:25:58 -475.922224 0.0000 BFGS: 274 15:25:59 -475.922224 0.0000 BFGS: 275 15:25:59 -475.922224 0.0000 BFGS: 276 15:25:59 -475.922224 0.0000 BFGS: 277 15:26:00 -475.922224 0.0000 BFGS: 278 15:26:00 -475.922224 0.0000 BFGS: 279 15:26:01 -475.922224 0.0000 BFGS: 280 15:26:01 -475.922224 0.0000 BFGS: 281 15:26:01 -475.922224 0.0000 BFGS: 282 15:26:02 -475.922224 0.0000 BFGS: 283 15:26:03 -475.922224 0.0000 BFGS: 284 15:26:03 -475.922224 0.0000 BFGS: 285 15:26:04 -475.922224 0.0000 BFGS: 286 15:26:04 -475.922224 0.0000 BFGS: 287 15:26:05 -475.922224 0.0000 BFGS: 288 15:26:05 -475.922224 0.0000 BFGS: 289 15:26:06 -475.922224 0.0000 BFGS: 290 15:26:06 -475.922224 0.0000 BFGS: 291 15:26:06 -475.922224 0.0000 BFGS: 292 15:26:07 -475.922224 0.0000 BFGS: 293 15:26:07 -475.922224 0.0000 BFGS: 294 15:26:07 -475.922224 0.0000 BFGS: 295 15:26:08 -475.922224 0.0000 BFGS: 296 15:26:08 -475.922224 0.0000 BFGS: 297 15:26:09 -475.922224 0.0000 BFGS: 298 15:26:09 -475.922224 0.0000 BFGS: 299 15:26:09 -475.922224 0.0000 BFGS: 300 15:26:10 -475.922224 0.0000 BFGS: 301 15:26:10 -475.922224 0.0000 BFGS: 302 15:26:11 -475.922224 0.0000 BFGS: 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15:33:34 -475.922224 0.0000 BFGS: 1448 15:33:35 -475.922224 0.0000 BFGS: 1449 15:33:35 -475.922224 0.0000 BFGS: 1450 15:33:35 -475.922224 0.0000 BFGS: 1451 15:33:36 -475.922224 0.0000 BFGS: 1452 15:33:36 -475.922224 0.0000 BFGS: 1453 15:33:36 -475.922224 0.0000 BFGS: 1454 15:33:37 -475.922224 0.0000 BFGS: 1455 15:33:37 -475.922224 0.0000 BFGS: 1456 15:33:37 -475.922224 0.0000 BFGS: 1457 15:33:38 -475.922224 0.0000 BFGS: 1458 15:33:38 -475.922224 0.0000 BFGS: 1459 15:33:39 -475.922224 0.0000 BFGS: 1460 15:33:39 -475.922224 0.0000 BFGS: 1461 15:33:40 -475.922224 0.0000 BFGS: 1462 15:33:40 -475.922224 0.0000 BFGS: 1463 15:33:40 -475.922224 0.0000 BFGS: 1464 15:33:41 -475.922224 0.0000 BFGS: 1465 15:33:41 -475.922224 0.0000 BFGS: 1466 15:33:41 -475.922224 0.0000 BFGS: 1467 15:33:41 -475.922224 0.0000 BFGS: 1468 15:33:41 -475.922224 0.0000 BFGS: 1469 15:33:42 -475.922224 0.0000 BFGS: 1470 15:33:42 -475.922224 0.0000 BFGS: 1471 15:33:42 -475.922224 0.0000 BFGS: 1472 15:33:43 -475.922224 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15:33:52 -475.922224 0.0000 BFGS: 1499 15:33:53 -475.922224 0.0000 BFGS: 1500 15:33:53 -475.922224 0.0000 BFGS: 1501 15:33:54 -475.922224 0.0000 BFGS: 1502 15:33:54 -475.922224 0.0000 BFGS: 1503 15:33:54 -475.922224 0.0000 BFGS: 1504 15:33:54 -475.922224 0.0000 BFGS: 1505 15:33:55 -475.922224 0.0000 BFGS: 1506 15:33:55 -475.922224 0.0000 BFGS: 1507 15:33:56 -475.922224 0.0000 BFGS: 1508 15:33:56 -475.922224 0.0000 BFGS: 1509 15:33:56 -475.922224 0.0000 BFGS: 1510 15:33:56 -475.922224 0.0000 BFGS: 1511 15:33:57 -475.922224 0.0000 BFGS: 1512 15:33:57 -475.922224 0.0000 BFGS: 1513 15:33:57 -475.922224 0.0000 BFGS: 1514 15:33:57 -475.922224 0.0000 BFGS: 1515 15:33:58 -475.922224 0.0000 BFGS: 1516 15:33:58 -475.922224 0.0000 BFGS: 1517 15:33:59 -475.922224 0.0000 BFGS: 1518 15:33:59 -475.922224 0.0000 BFGS: 1519 15:34:00 -475.922224 0.0000 BFGS: 1520 15:34:01 -475.922224 0.0000 BFGS: 1521 15:34:01 -475.922224 0.0000 BFGS: 1522 15:34:02 -475.922224 0.0000 BFGS: 1523 15:34:02 -475.922224 0.0000 BFGS: 1524 15:34:02 -475.922224 0.0000 BFGS: 1525 15:34:03 -475.922224 0.0000 BFGS: 1526 15:34:03 -475.922224 0.0000 BFGS: 1527 15:34:03 -475.922224 0.0000 BFGS: 1528 15:34:04 -475.922224 0.0000 BFGS: 1529 15:34:05 -475.922224 0.0000 BFGS: 1530 15:34:06 -475.922224 0.0000 BFGS: 1531 15:34:06 -475.922224 0.0000 BFGS: 1532 15:34:07 -475.922224 0.0000 BFGS: 1533 15:34:07 -475.922224 0.0000 BFGS: 1534 15:34:07 -475.922224 0.0000 BFGS: 1535 15:34:08 -475.922224 0.0000 BFGS: 1536 15:34:08 -475.922224 0.0000 BFGS: 1537 15:34:08 -475.922224 0.0000 BFGS: 1538 15:34:08 -475.922224 0.0000 BFGS: 1539 15:34:09 -475.922224 0.0000 BFGS: 1540 15:34:09 -475.922224 0.0000 BFGS: 1541 15:34:10 -475.922224 0.0000 BFGS: 1542 15:34:11 -475.922224 0.0000 BFGS: 1543 15:34:11 -475.922224 0.0000 BFGS: 1544 15:34:12 -475.922224 0.0000 BFGS: 1545 15:34:12 -475.922224 0.0000 BFGS: 1546 15:34:13 -475.922224 0.0000 BFGS: 1547 15:34:13 -475.922224 0.0000 BFGS: 1548 15:34:14 -475.922224 0.0000 BFGS: 1549 15:34:14 -475.922224 0.0000 BFGS: 1550 15:34:15 -475.922224 0.0000 BFGS: 1551 15:34:15 -475.922224 0.0000 BFGS: 1552 15:34:15 -475.922224 0.0000 BFGS: 1553 15:34:16 -475.922224 0.0000 BFGS: 1554 15:34:16 -475.922224 0.0000 BFGS: 1555 15:34:17 -475.922224 0.0000 BFGS: 1556 15:34:17 -475.922224 0.0000 BFGS: 1557 15:34:18 -475.922224 0.0000 BFGS: 1558 15:34:18 -475.922224 0.0000 BFGS: 1559 15:34:19 -475.922224 0.0000 BFGS: 1560 15:34:20 -475.922224 0.0000 BFGS: 1561 15:34:20 -475.922224 0.0000 BFGS: 1562 15:34:20 -475.922224 0.0000 BFGS: 1563 15:34:20 -475.922224 0.0000 BFGS: 1564 15:34:20 -475.922224 0.0000 BFGS: 1565 15:34:21 -475.922224 0.0000 BFGS: 1566 15:34:21 -475.922224 0.0000 BFGS: 1567 15:34:21 -475.922224 0.0000 BFGS: 1568 15:34:21 -475.922224 0.0000 BFGS: 1569 15:34:21 -475.922224 0.0000 BFGS: 1570 15:34:21 -475.922224 0.0000 BFGS: 1571 15:34:22 -475.922224 0.0000 BFGS: 1572 15:34:22 -475.922224 0.0000 BFGS: 1573 15:34:22 -475.922224 0.0000 BFGS: 1574 15:34:23 -475.922224 0.0000 BFGS: 1575 15:34:23 -475.922224 0.0000 BFGS: 1576 15:34:23 -475.922224 0.0000 BFGS: 1577 15:34:23 -475.922224 0.0000 BFGS: 1578 15:34:24 -475.922224 0.0000 BFGS: 1579 15:34:24 -475.922224 0.0000 BFGS: 1580 15:34:25 -475.922224 0.0000 BFGS: 1581 15:34:25 -475.922224 0.0000 BFGS: 1582 15:34:25 -475.922224 0.0000 BFGS: 1583 15:34:25 -475.922224 0.0000 BFGS: 1584 15:34:26 -475.922224 0.0000 BFGS: 1585 15:34:26 -475.922224 0.0000 BFGS: 1586 15:34:26 -475.922224 0.0000 BFGS: 1587 15:34:27 -475.922224 0.0000 BFGS: 1588 15:34:27 -475.922224 0.0000 BFGS: 1589 15:34:28 -475.922224 0.0000 BFGS: 1590 15:34:28 -475.922224 0.0000 BFGS: 1591 15:34:28 -475.922224 0.0000 BFGS: 1592 15:34:29 -475.922224 0.0000 BFGS: 1593 15:34:29 -475.922224 0.0000 BFGS: 1594 15:34:30 -475.922224 0.0000 BFGS: 1595 15:34:30 -475.922224 0.0000 BFGS: 1596 15:34:30 -475.922224 0.0000 BFGS: 1597 15:34:31 -475.922224 0.0000 BFGS: 1598 15:34:31 -475.922224 0.0000 BFGS: 1599 15:34:31 -475.922224 0.0000 BFGS: 1600 15:34:32 -475.922224 0.0000 BFGS: 1601 15:34:32 -475.922224 0.0000 BFGS: 1602 15:34:33 -475.922224 0.0000 BFGS: 1603 15:34:33 -475.922224 0.0000 BFGS: 1604 15:34:33 -475.922224 0.0000 BFGS: 1605 15:34:33 -475.922224 0.0000 BFGS: 1606 15:34:34 -475.922224 0.0000 BFGS: 1607 15:34:34 -475.922224 0.0000 BFGS: 1608 15:34:34 -475.922224 0.0000 BFGS: 1609 15:34:35 -475.922224 0.0000 BFGS: 1610 15:34:35 -475.922224 0.0000 BFGS: 1611 15:34:35 -475.922224 0.0000 BFGS: 1612 15:34:35 -475.922224 0.0000 BFGS: 1613 15:34:35 -475.922224 0.0000 BFGS: 1614 15:34:35 -475.922224 0.0000 BFGS: 1615 15:34:36 -475.922224 0.0000 BFGS: 1616 15:34:36 -475.922224 0.0000 BFGS: 1617 15:34:36 -475.922224 0.0000 BFGS: 1618 15:34:36 -475.922224 0.0000 BFGS: 1619 15:34:36 -475.922224 0.0000 BFGS: 1620 15:34:36 -475.922224 0.0000 BFGS: 1621 15:34:36 -475.922224 0.0000 BFGS: 1622 15:34:36 -475.922224 0.0000 BFGS: 1623 15:34:36 -475.922224 0.0000 BFGS: 1624 15:34:36 -475.922224 0.0000 BFGS: 1625 15:34:36 -475.922224 0.0000 BFGS: 1626 15:34:36 -475.922224 0.0000 BFGS: 1627 15:34:36 -475.922224 0.0000 BFGS: 1628 15:34:36 -475.922224 0.0000 BFGS: 1629 15:34:37 -475.922224 0.0000 BFGS: 1630 15:34:37 -475.922224 0.0000 BFGS: 1631 15:34:37 -475.922224 0.0000 BFGS: 1632 15:34:38 -475.922224 0.0000 BFGS: 1633 15:34:38 -475.922224 0.0000 BFGS: 1634 15:34:38 -475.922224 0.0000 BFGS: 1635 15:34:38 -475.922224 0.0000 BFGS: 1636 15:34:39 -475.922224 0.0000 BFGS: 1637 15:34:39 -475.922224 0.0000 BFGS: 1638 15:34:40 -475.922224 0.0000 BFGS: 1639 15:34:40 -475.922224 0.0000 BFGS: 1640 15:34:41 -475.922224 0.0000 BFGS: 1641 15:34:41 -475.922224 0.0000 BFGS: 1642 15:34:41 -475.922224 0.0000 BFGS: 1643 15:34:42 -475.922224 0.0000 BFGS: 1644 15:34:42 -475.922224 0.0000 BFGS: 1645 15:34:42 -475.922224 0.0000 BFGS: 1646 15:34:42 -475.922224 0.0000 BFGS: 1647 15:34:43 -475.922224 0.0000 BFGS: 1648 15:34:43 -475.922224 0.0000 BFGS: 1649 15:34:43 -475.922224 0.0000 BFGS: 1650 15:34:44 -475.922224 0.0000 BFGS: 1651 15:34:44 -475.922224 0.0000 BFGS: 1652 15:34:44 -475.922224 0.0000 BFGS: 1653 15:34:45 -475.922224 0.0000 BFGS: 1654 15:34:45 -475.922224 0.0000 BFGS: 1655 15:34:45 -475.922224 0.0000 BFGS: 1656 15:34:46 -475.922224 0.0000 BFGS: 1657 15:34:46 -475.922224 0.0000 BFGS: 1658 15:34:47 -475.922224 0.0000 BFGS: 1659 15:34:47 -475.922224 0.0000 BFGS: 1660 15:34:48 -475.922224 0.0000 BFGS: 1661 15:34:48 -475.922224 0.0000 BFGS: 1662 15:34:48 -475.922224 0.0000 BFGS: 1663 15:34:49 -475.922224 0.0000 BFGS: 1664 15:34:49 -475.922224 0.0000 BFGS: 1665 15:34:49 -475.922224 0.0000 BFGS: 1666 15:34:50 -475.922224 0.0000 BFGS: 1667 15:34:50 -475.922224 0.0000 BFGS: 1668 15:34:50 -475.922224 0.0000 Minimization converged after 1668 steps. Maximum force component: 6.826662966362054e-09 eV/Angstrom Maximum stress component: 1.1321936193359833e-10 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 = [[7.66278724e-01 6.32418934e-33 7.45496493e-01] [2.66278724e-01 5.00000000e-01 7.45496493e-01] [1.95748352e-01 0.00000000e+00 3.17635370e-01] [6.95748352e-01 5.00000000e-01 3.17635370e-01] [9.10175382e-01 0.00000000e+00 2.34517921e-01] [4.10175382e-01 5.00000000e-01 2.34517921e-01] [9.06941560e-02 0.00000000e+00 6.96210425e-01] [5.90694156e-01 5.00000000e-01 6.96210425e-01] [4.37518303e-01 6.36296544e-01 6.92832552e-01] [4.37518303e-01 3.63703456e-01 6.92832552e-01] [9.37518303e-01 1.36296544e-01 6.92832552e-01] [9.37518303e-01 8.63703456e-01 6.92832552e-01] [8.07577642e-01 9.89140950e-02 4.87436776e-01] [8.07577642e-01 9.01085905e-01 4.87436776e-01] [3.07577642e-01 5.98914095e-01 4.87436776e-01] [3.07577642e-01 4.01085905e-01 4.87436776e-01] [5.44743389e-01 6.37005234e-01 3.04968682e-01] [5.44743389e-01 3.62994766e-01 3.04968682e-01] [4.47433887e-02 1.37005234e-01 3.04968682e-01] [4.47433887e-02 8.62994766e-01 3.04968682e-01] [3.25857807e-01 6.67935082e-01 2.04507052e-01] [3.25857807e-01 3.32064918e-01 2.04507052e-01] [8.25857807e-01 1.67935082e-01 2.04507052e-01] [8.25857807e-01 8.32064918e-01 2.04507052e-01] [6.75483088e-01 1.72751959e-01 7.59708646e-01] [6.75483088e-01 8.27248041e-01 7.59708646e-01] [1.75483088e-01 6.72751959e-01 7.59708646e-01] [1.75483088e-01 3.27248041e-01 7.59708646e-01] [3.11429052e-01 1.56160380e-01 2.09664591e-01] [3.11429052e-01 8.43839620e-01 2.09664591e-01] [8.11429052e-01 6.56160380e-01 2.09664591e-01] [8.11429052e-01 3.43839620e-01 2.09664591e-01] [5.27905486e-01 7.65961787e-01 3.29270001e-02] [5.27905486e-01 2.34038213e-01 3.29270001e-02] [2.79054856e-02 2.65961787e-01 3.29270001e-02] [2.79054856e-02 7.34038213e-01 3.29270001e-02] [2.94440449e-01 2.48816971e-01 9.60064745e-01] [2.94440449e-01 7.51183029e-01 9.60064745e-01] [7.94440449e-01 7.48816971e-01 9.60064745e-01] [7.94440449e-01 2.51183029e-01 9.60064745e-01] [1.84422276e-01 1.35919625e-01 5.11596302e-01] [1.84422276e-01 8.64080375e-01 5.11596302e-01] [6.84422276e-01 6.35919625e-01 5.11596302e-01] [6.84422276e-01 3.64080375e-01 5.11596302e-01] [6.46288392e-01 6.51944870e-01 8.22317141e-01] [6.46288392e-01 3.48055130e-01 8.22317141e-01] [1.46288392e-01 1.51944870e-01 8.22317141e-01] [1.46288392e-01 8.48055130e-01 8.22317141e-01] [6.61948424e-01 7.50312747e-01 8.92158011e-01] [6.61948424e-01 2.49687253e-01 8.92158011e-01] [1.61948424e-01 2.50312747e-01 8.92158011e-01] [1.61948424e-01 7.49687253e-01 8.92158011e-01] [1.88866610e-01 1.07616982e-01 3.33504333e-01] [1.88866610e-01 8.92383018e-01 3.33504333e-01] [6.88866610e-01 6.07616982e-01 3.33504333e-01] [6.88866610e-01 3.92383018e-01 3.33504333e-01] [5.92528909e-01 6.07989320e-01 6.83822840e-01] [5.92528909e-01 3.92010680e-01 6.83822840e-01] [9.25289093e-02 1.07989320e-01 6.83822840e-01] [9.25289093e-02 8.92010680e-01 6.83822840e-01] [3.65807009e-01 7.57794668e-01 1.01621565e-01] [3.65807009e-01 2.42205332e-01 1.01621565e-01] [8.65807009e-01 2.57794668e-01 1.01621565e-01] [8.65807009e-01 7.42205332e-01 1.01621565e-01] [7.91740758e-01 1.01390227e-01 6.73886323e-01] [7.91740758e-01 8.98609773e-01 6.73886323e-01] [2.91740758e-01 6.01390227e-01 6.73886323e-01] [2.91740758e-01 3.98609773e-01 6.73886323e-01] [8.94159100e-01 1.01306916e-01 3.06538323e-01] [8.94159100e-01 8.98693084e-01 3.06538323e-01] [3.94159100e-01 6.01306916e-01 3.06538323e-01] [3.94159100e-01 3.98693084e-01 3.06538323e-01]] cellpar = Cell([[10.055543850225142, -1.911019506949567e-19, -0.03222183260428104], [-3.597432661049998e-19, 14.61762644377863, 2.649344620746588e-17], [2.279376893451251, 1.4866420539734236e-17, 8.46534459640062]]) forces = [[ 1.56979622e-10 7.88430068e-27 4.48154624e-09] [ 1.56979622e-10 7.88430068e-27 4.48154624e-09] [-1.56411124e-09 2.02452047e-27 1.13857966e-09] [-1.56411124e-09 2.02452047e-27 1.13857966e-09] [-1.07507818e-09 -1.08155760e-27 -6.22774314e-10] [-1.07507818e-09 -1.08155760e-27 -6.22774314e-10] [-1.16992153e-11 2.40429482e-27 1.36618219e-09] [-1.16992153e-11 2.40429482e-27 1.36618219e-09] [-3.86238960e-10 4.00344328e-09 1.41425949e-09] [-3.86238960e-10 -4.00344328e-09 1.41425949e-09] [-3.86238960e-10 4.00344328e-09 1.41425949e-09] [-3.86238960e-10 -4.00344328e-09 1.41425949e-09] [ 1.94047380e-09 2.05306673e-09 -8.75615189e-10] [ 1.94047380e-09 -2.05306673e-09 -8.75615189e-10] [ 1.94047380e-09 2.05306673e-09 -8.75615189e-10] [ 1.94047380e-09 -2.05306673e-09 -8.75615189e-10] [ 4.05096669e-10 8.32882875e-10 7.66045257e-10] [ 4.05096669e-10 -8.32882875e-10 7.66045257e-10] [ 4.05096669e-10 8.32882875e-10 7.66045257e-10] [ 4.05096669e-10 -8.32882875e-10 7.66045257e-10] [-5.01527320e-09 -4.65469146e-09 1.36303769e-09] [-5.01527320e-09 4.65469146e-09 1.36303769e-09] [-5.01527320e-09 -4.65469146e-09 1.36303769e-09] [-5.01527320e-09 4.65469146e-09 1.36303769e-09] [-8.88113416e-10 2.89490434e-09 1.51804937e-09] [-8.88113416e-10 -2.89490434e-09 1.51804937e-09] [-8.88113416e-10 2.89490434e-09 1.51804937e-09] [-8.88113416e-10 -2.89490434e-09 1.51804937e-09] [-1.52207011e-09 -1.61402811e-09 3.55546028e-09] [-1.52207011e-09 1.61402811e-09 3.55546028e-09] [-1.52207011e-09 -1.61402811e-09 3.55546028e-09] [-1.52207011e-09 1.61402811e-09 3.55546028e-09] [ 4.89836583e-09 -2.11494425e-09 -2.02980055e-09] [ 4.89836583e-09 2.11494425e-09 -2.02980055e-09] [ 4.89836583e-09 -2.11494425e-09 -2.02980055e-09] [ 4.89836583e-09 2.11494425e-09 -2.02980055e-09] [-1.86243831e-09 3.26561324e-09 -2.98555877e-09] [-1.86243831e-09 -3.26561324e-09 -2.98555877e-09] [-1.86243831e-09 3.26561324e-09 -2.98555877e-09] [-1.86243831e-09 -3.26561324e-09 -2.98555877e-09] [-5.30654861e-11 3.52963983e-10 -2.83752387e-09] [-5.30654861e-11 -3.52963983e-10 -2.83752387e-09] [-5.30654861e-11 3.52963983e-10 -2.83752387e-09] [-5.30654861e-11 -3.52963983e-10 -2.83752387e-09] [-7.96986875e-10 2.77627301e-09 1.55857538e-09] [-7.96986875e-10 -2.77627301e-09 1.55857538e-09] [-7.96986875e-10 2.77627301e-09 1.55857538e-09] [-7.96986875e-10 -2.77627301e-09 1.55857538e-09] [ 1.24958196e-09 2.62670961e-09 -1.72192595e-09] [ 1.24958196e-09 -2.62670961e-09 -1.72192595e-09] [ 1.24958196e-09 2.62670961e-09 -1.72192595e-09] [ 1.24958196e-09 -2.62670961e-09 -1.72192595e-09] [ 4.91744005e-09 -4.35871410e-10 -4.18233682e-09] [ 4.91744005e-09 4.35871410e-10 -4.18233682e-09] [ 4.91744005e-09 -4.35871410e-10 -4.18233682e-09] [ 4.91744005e-09 4.35871410e-10 -4.18233682e-09] [ 3.89044665e-09 6.82666297e-09 2.43333246e-09] [ 3.89044665e-09 -6.82666297e-09 2.43333246e-09] [ 3.89044665e-09 6.82666297e-09 2.43333246e-09] [ 3.89044665e-09 -6.82666297e-09 2.43333246e-09] [ 2.03719611e-09 2.87070837e-09 1.55710410e-09] [ 2.03719611e-09 -2.87070837e-09 1.55710410e-09] [ 2.03719611e-09 2.87070837e-09 1.55710410e-09] [ 2.03719611e-09 -2.87070837e-09 1.55710410e-09] [-5.64209988e-09 5.18775036e-09 -2.74437043e-09] [-5.64209988e-09 -5.18775036e-09 -2.74437043e-09] [-5.64209988e-09 5.18775036e-09 -2.74437043e-09] [-5.64209988e-09 -5.18775036e-09 -2.74437043e-09] [-1.92535383e-09 1.34242707e-09 2.94903585e-11] [-1.92535383e-09 -1.34242707e-09 2.94903585e-11] [-1.92535383e-09 1.34242707e-09 2.94903585e-11] [-1.92535383e-09 -1.34242707e-09 2.94903585e-11]] stress = [-1.13219362e-10 -7.27676267e-11 -3.93296000e-11 -8.34526599e-31 -9.99313958e-12 8.80966187e-31] energy per atom = -6.5140177925159675 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0