element(s): ['O', 'Si'] AFLOW prototype label: A2B_mC72_12_2ghi4j_3j Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'y2', 'y3', 'x4', '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: ['13.375', '1.6462953', '0.96721495', '158.0093', '0.096012446', '0.27123811', '0.56079926', '0.82142989', '0.93387838', '0.17737524', '0.70610318', '0.56443305', '0.69414831', '0.71530866', '0.02531264', '0.59903848', '0.81076724', '0.28787689', '0.88339149', '0.60811302', '0.21326127', '0.4383516', '0.75098676', '0.82270053', '0.031163297', '0.67901558', '0.72181474', '0.76002889', '0.56734201', '0.18842256'] 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', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.09601245 0. ] [0. 0.27123811 0. ] [0. 0.06079926 0.5 ] [0.88755151 0. 0.7089814 ] [0.11294219 0.20610318 0.79031743] [0.16883567 0.21530866 0.36298398] [0.81116159 0.31076724 0.91020007] [0.17013022 0.10811302 0.55352171] [0.11565107 0.25098676 0.05400267] [0.80934856 0.17901558 0.34051185] [0.07160633 0.06734201 0.33163522]] spacegroup = 12 cell = [[14.372, 0, 0], [0, 22.0192, 0], [-2.2464020802873, 0, 4.508107356051]] ========================================= Step Time Energy fmax BFGS: 0 15:51:04 -462.223092 21.518054 BFGS: 1 15:51:05 -465.879650 25.395672 BFGS: 2 15:51:06 -462.691299 48.321679 BFGS: 3 15:51:06 -459.571316 17.992855 BFGS: 4 15:51:06 -467.877463 4.389839 BFGS: 5 15:51:07 -470.633207 6.078646 BFGS: 6 15:51:07 -466.332576 15.506099 BFGS: 7 15:51:08 -471.804108 9.032013 BFGS: 8 15:51:09 -471.135456 3.091843 BFGS: 9 15:51:10 -459.759553 42.051703 BFGS: 10 15:51:10 -471.854313 2.893581 BFGS: 11 15:51:11 -471.994993 2.274333 BFGS: 12 15:51:11 -472.132304 1.404236 BFGS: 13 15:51:12 -472.375539 1.976654 BFGS: 14 15:51:14 -472.470660 1.115703 BFGS: 15 15:51:14 -472.623599 1.002188 BFGS: 16 15:51:15 -472.683253 1.508729 BFGS: 17 15:51:17 -472.794385 1.603796 BFGS: 18 15:51:18 -472.829288 1.993404 BFGS: 19 15:51:19 -472.857103 1.097356 BFGS: 20 15:51:20 -472.874991 0.996367 BFGS: 21 15:51:21 -472.963175 1.681915 BFGS: 22 15:51:22 -472.947071 4.957183 BFGS: 23 15:51:23 -473.007139 1.667680 BFGS: 24 15:51:24 -473.028967 1.550390 BFGS: 25 15:51:25 -473.063605 2.143081 BFGS: 26 15:51:26 -473.076999 0.555176 BFGS: 27 15:51:27 -473.094669 0.585244 BFGS: 28 15:51:29 -473.128329 0.451918 BFGS: 29 15:51:30 -473.139782 0.454476 BFGS: 30 15:51:31 -473.149449 0.538213 BFGS: 31 15:51:32 -473.161815 0.552609 BFGS: 32 15:51:33 -473.172730 0.549045 BFGS: 33 15:51:34 -473.186973 0.525916 BFGS: 34 15:51:36 -473.200007 0.415326 BFGS: 35 15:51:36 -473.211709 0.287355 BFGS: 36 15:51:37 -473.222195 0.204099 BFGS: 37 15:51:37 -473.231843 0.204936 BFGS: 38 15:51:37 -473.241198 0.241973 BFGS: 39 15:51:38 -473.249152 0.230056 BFGS: 40 15:51:38 -473.255889 0.235434 BFGS: 41 15:51:38 -473.262537 0.250837 BFGS: 42 15:51:39 -473.269003 0.288394 BFGS: 43 15:51:40 -473.275264 0.350900 BFGS: 44 15:51:42 -473.281413 0.421760 BFGS: 45 15:51:43 -473.287658 0.483718 BFGS: 46 15:51:44 -473.294549 0.542610 BFGS: 47 15:51:44 -473.300971 0.575908 BFGS: 48 15:51:45 -473.307355 0.581607 BFGS: 49 15:51:46 -473.313956 0.564897 BFGS: 50 15:51:47 -473.320839 0.530447 BFGS: 51 15:51:47 -473.328005 0.482372 BFGS: 52 15:51:47 -473.335387 0.425038 BFGS: 53 15:51:48 -473.342889 0.362964 BFGS: 54 15:51:48 -473.350399 0.301053 BFGS: 55 15:51:49 -473.357814 0.244341 BFGS: 56 15:51:49 -473.365064 0.197233 BFGS: 57 15:51:50 -473.372221 0.160840 BFGS: 58 15:51:50 -473.379119 0.138299 BFGS: 59 15:51:51 -473.385758 0.110513 BFGS: 60 15:51:51 -473.391161 0.090036 BFGS: 61 15:51:51 -473.396795 0.129000 BFGS: 62 15:51:52 -473.400267 0.163403 BFGS: 63 15:51:53 -473.403052 0.157250 BFGS: 64 15:51:54 -473.405236 0.118394 BFGS: 65 15:51:55 -473.406934 0.103313 BFGS: 66 15:51:56 -473.408197 0.119368 BFGS: 67 15:51:57 -473.409318 0.134971 BFGS: 68 15:51:58 -473.410071 0.137511 BFGS: 69 15:51:59 -473.409941 0.125677 BFGS: 70 15:51:59 -473.408986 0.099631 BFGS: 71 15:52:00 -473.407888 0.077335 BFGS: 72 15:52:00 -473.406975 0.072920 BFGS: 73 15:52:02 -473.406541 0.104386 BFGS: 74 15:52:03 -473.407420 0.138983 BFGS: 75 15:52:03 -473.409301 0.149276 BFGS: 76 15:52:04 -473.411893 0.148032 BFGS: 77 15:52:05 -473.414991 0.139407 BFGS: 78 15:52:06 -473.417076 0.126230 BFGS: 79 15:52:07 -473.421006 0.106292 BFGS: 80 15:52:08 -473.425241 0.092710 BFGS: 81 15:52:10 -473.429646 0.093430 BFGS: 82 15:52:11 -473.434202 0.091495 BFGS: 83 15:52:12 -473.438870 0.086713 BFGS: 84 15:52:13 -473.443616 0.080871 BFGS: 85 15:52:15 -473.448385 0.089475 BFGS: 86 15:52:16 -473.453102 0.094446 BFGS: 87 15:52:17 -473.457642 0.109815 BFGS: 88 15:52:18 -473.461820 0.125385 BFGS: 89 15:52:19 -473.465784 0.132368 BFGS: 90 15:52:21 -473.468396 0.141236 BFGS: 91 15:52:22 -473.471066 0.125056 BFGS: 92 15:52:23 -473.472815 0.111303 BFGS: 93 15:52:24 -473.475087 0.115198 BFGS: 94 15:52:25 -473.476852 0.088234 BFGS: 95 15:52:26 -473.479597 0.134497 BFGS: 96 15:52:28 -473.482237 0.121150 BFGS: 97 15:52:28 -473.485907 0.177421 BFGS: 98 15:52:29 -473.489561 0.213281 BFGS: 99 15:52:30 -473.492779 0.252206 BFGS: 100 15:52:31 -473.500360 0.259422 BFGS: 101 15:52:32 -473.503624 0.250336 BFGS: 102 15:52:33 -473.507886 0.219206 BFGS: 103 15:52:34 -473.509977 0.089798 BFGS: 104 15:52:35 -473.512849 0.081344 BFGS: 105 15:52:36 -473.510378 0.041950 BFGS: 106 15:52:37 -473.509366 0.044094 BFGS: 107 15:52:37 -473.508190 0.047191 BFGS: 108 15:52:37 -473.508982 0.046522 BFGS: 109 15:52:37 -473.507310 0.048638 BFGS: 110 15:52:38 -473.508875 0.061788 BFGS: 111 15:52:39 -473.506245 0.187845 BFGS: 112 15:52:39 -473.509621 0.099581 BFGS: 113 15:52:40 -473.511058 0.075391 BFGS: 114 15:52:41 -473.513440 0.042668 BFGS: 115 15:52:42 -473.516189 0.052082 BFGS: 116 15:52:43 -473.518409 0.090222 BFGS: 117 15:52:44 -473.519999 0.115519 BFGS: 118 15:52:45 -473.520749 0.121151 BFGS: 119 15:52:46 -473.521769 0.105147 BFGS: 120 15:52:46 -473.523063 0.088967 BFGS: 121 15:52:47 -473.525085 0.214806 BFGS: 122 15:52:48 -473.277417 16.405487 BFGS: 123 15:52:49 -473.525259 0.176434 BFGS: 124 15:52:50 -473.525475 0.183087 BFGS: 125 15:52:51 -473.530484 0.532485 BFGS: 126 15:52:53 -473.527242 0.829265 BFGS: 127 15:52:53 -473.532862 0.656372 BFGS: 128 15:52:55 -473.535781 0.734442 BFGS: 129 15:52:55 -472.048153 47.682006 BFGS: 130 15:52:56 -473.538414 0.678346 BFGS: 131 15:52:56 -473.543431 0.692524 BFGS: 132 15:52:57 -473.547866 0.645634 BFGS: 133 15:52:57 -473.550431 0.364163 BFGS: 134 15:52:57 -473.552030 0.197209 BFGS: 135 15:52:58 -473.554590 0.045462 BFGS: 136 15:52:59 -473.555411 0.049196 BFGS: 137 15:53:00 -473.556058 0.064553 BFGS: 138 15:53:01 -473.556190 0.067830 BFGS: 139 15:53:03 -473.556257 0.063863 BFGS: 140 15:53:04 -473.556384 0.052394 BFGS: 141 15:53:06 -473.556632 0.034382 BFGS: 142 15:53:08 -473.556901 0.016490 BFGS: 143 15:53:09 -473.557130 0.014768 BFGS: 144 15:53:10 -473.557335 0.014427 BFGS: 145 15:53:12 -473.557546 0.024320 BFGS: 146 15:53:12 -473.557775 0.033954 BFGS: 147 15:53:13 -473.558034 0.041736 BFGS: 148 15:53:14 -473.558334 0.050489 BFGS: 149 15:53:14 -473.558670 0.065007 BFGS: 150 15:53:15 -473.558973 0.083918 BFGS: 151 15:53:15 -473.559094 0.091525 BFGS: 152 15:53:16 -473.558977 0.071270 BFGS: 153 15:53:16 -473.558827 0.035278 BFGS: 154 15:53:17 -473.558812 0.016346 BFGS: 155 15:53:17 -473.558883 0.011105 BFGS: 156 15:53:18 -473.558976 0.007317 BFGS: 157 15:53:18 -473.559044 0.005079 BFGS: 158 15:53:19 -473.559075 0.004959 BFGS: 159 15:53:19 -473.559076 0.004585 BFGS: 160 15:53:20 -473.559064 0.002983 BFGS: 161 15:53:20 -473.559049 0.001198 BFGS: 162 15:53:21 -473.559036 0.000647 BFGS: 163 15:53:21 -473.559028 0.000495 BFGS: 164 15:53:22 -473.559025 0.000322 BFGS: 165 15:53:22 -473.559024 0.000166 BFGS: 166 15:53:23 -473.559024 0.000148 BFGS: 167 15:53:23 -473.559024 0.000151 BFGS: 168 15:53:24 -473.559024 0.000159 BFGS: 169 15:53:24 -473.559024 0.000172 BFGS: 170 15:53:25 -473.559023 0.000234 BFGS: 171 15:53:25 -473.559022 0.000322 BFGS: 172 15:53:26 -473.559019 0.000391 BFGS: 173 15:53:26 -473.559017 0.000411 BFGS: 174 15:53:27 -473.559016 0.000359 BFGS: 175 15:53:27 -473.559017 0.000341 BFGS: 176 15:53:28 -473.559020 0.000258 BFGS: 177 15:53:28 -473.559023 0.000136 BFGS: 178 15:53:29 -473.559025 0.000048 BFGS: 179 15:53:29 -473.559025 0.000014 BFGS: 180 15:53:30 -473.559025 0.000014 BFGS: 181 15:53:30 -473.559025 0.000012 BFGS: 182 15:53:31 -473.559025 0.000005 BFGS: 183 15:53:31 -473.559025 0.000002 BFGS: 184 15:53:32 -473.559025 0.000003 BFGS: 185 15:53:32 -473.559025 0.000001 BFGS: 186 15:53:33 -473.559025 0.000001 BFGS: 187 15:53:33 -473.559025 0.000001 BFGS: 188 15:53:34 -473.559025 0.000002 BFGS: 189 15:53:34 -473.559025 0.000003 BFGS: 190 15:53:35 -473.559025 0.000001 BFGS: 191 15:53:35 -473.559025 0.000001 BFGS: 192 15:53:36 -473.559025 0.000001 BFGS: 193 15:53:36 -473.559025 0.000002 BFGS: 194 15:53:37 -473.559025 0.000000 BFGS: 195 15:53:37 -473.559025 0.000000 BFGS: 196 15:53:38 -473.559025 0.000002 BFGS: 197 15:53:39 -473.559025 0.000000 BFGS: 198 15:53:39 -473.559025 0.000000 BFGS: 199 15:53:40 -473.559025 0.000002 BFGS: 200 15:53:40 -473.559025 0.000001 BFGS: 201 15:53:41 -473.559025 0.000000 BFGS: 202 15:53:41 -473.559025 0.000002 BFGS: 203 15:53:42 -473.559025 0.000002 BFGS: 204 15:53:43 -473.559025 0.000001 BFGS: 205 15:53:43 -473.559025 0.000000 BFGS: 206 15:53:44 -473.559025 0.000000 BFGS: 207 15:53:44 -473.559025 0.000000 BFGS: 208 15:53:45 -473.559025 0.000000 BFGS: 209 15:53:45 -473.559025 0.000002 BFGS: 210 15:53:46 -473.559025 0.000001 BFGS: 211 15:53:46 -473.559025 0.000001 BFGS: 212 15:53:47 -473.559025 0.000001 BFGS: 213 15:53:47 -473.559025 0.000000 BFGS: 214 15:53:48 -473.559025 0.000000 BFGS: 215 15:53:48 -473.559025 0.000002 BFGS: 216 15:53:49 -473.559025 0.000001 BFGS: 217 15:53:50 -473.559025 0.000001 BFGS: 218 15:53:51 -473.559025 0.000000 BFGS: 219 15:53:51 -473.559025 0.000000 BFGS: 220 15:53:52 -473.559025 0.000000 BFGS: 221 15:53:53 -473.559025 0.000001 BFGS: 222 15:53:53 -473.559025 0.000001 BFGS: 223 15:53:54 -473.559025 0.000002 BFGS: 224 15:53:55 -473.559025 0.000001 BFGS: 225 15:53:55 -473.559025 0.000000 BFGS: 226 15:53:56 -473.559025 0.000000 BFGS: 227 15:53:57 -473.559025 0.000000 BFGS: 228 15:53:58 -473.559025 0.000000 BFGS: 229 15:53:59 -473.559025 0.000000 BFGS: 230 15:54:00 -473.559025 0.000000 BFGS: 231 15:54:00 -473.559025 0.000002 BFGS: 232 15:54:01 -473.559025 0.000002 BFGS: 233 15:54:01 -473.559025 0.000001 BFGS: 234 15:54:02 -473.559025 0.000000 BFGS: 235 15:54:02 -473.559025 0.000000 BFGS: 236 15:54:03 -473.559025 0.000000 BFGS: 237 15:54:04 -473.559025 0.000000 BFGS: 238 15:54:05 -473.559025 0.000000 BFGS: 239 15:54:05 -473.559025 0.000000 BFGS: 240 15:54:06 -473.559025 0.000000 BFGS: 241 15:54:06 -473.559025 0.000000 BFGS: 242 15:54:06 -473.559025 0.000000 BFGS: 243 15:54:07 -473.559025 0.000001 BFGS: 244 15:54:08 -473.559025 0.000002 BFGS: 245 15:54:08 -473.559025 0.000001 BFGS: 246 15:54:09 -473.559025 0.000001 BFGS: 247 15:54:09 -473.559025 0.000001 BFGS: 248 15:54:09 -473.559025 0.000000 BFGS: 249 15:54:10 -473.559025 0.000000 BFGS: 250 15:54:11 -473.559025 0.000000 BFGS: 251 15:54:12 -473.559025 0.000000 BFGS: 252 15:54:12 -473.559025 0.000001 BFGS: 253 15:54:13 -473.559025 0.000000 BFGS: 254 15:54:14 -473.559025 0.000000 BFGS: 255 15:54:15 -473.559025 0.000000 BFGS: 256 15:54:16 -473.559025 0.000000 BFGS: 257 15:54:17 -473.559025 0.000000 BFGS: 258 15:54:18 -473.559025 0.000000 BFGS: 259 15:54:19 -473.559025 0.000000 BFGS: 260 15:54:20 -473.559025 0.000000 BFGS: 261 15:54:21 -473.559025 0.000000 BFGS: 262 15:54:22 -473.559025 0.000000 BFGS: 263 15:54:22 -473.559025 0.000000 BFGS: 264 15:54:23 -473.559025 0.000000 BFGS: 265 15:54:23 -473.559025 0.000000 BFGS: 266 15:54:24 -473.559025 0.000000 BFGS: 267 15:54:25 -473.559025 0.000000 BFGS: 268 15:54:26 -473.559025 0.000000 BFGS: 269 15:54:27 -473.559025 0.000000 BFGS: 270 15:54:28 -473.559025 0.000000 BFGS: 271 15:54:29 -473.559025 0.000000 BFGS: 272 15:54:29 -473.559025 0.000000 BFGS: 273 15:54:30 -473.559025 0.000000 BFGS: 274 15:54:31 -473.559025 0.000000 BFGS: 275 15:54:31 -473.559025 0.000000 BFGS: 276 15:54:32 -473.559025 0.000000 BFGS: 277 15:54:33 -473.559025 0.000000 BFGS: 278 15:54:34 -473.559025 0.000000 BFGS: 279 15:54:35 -473.559025 0.000000 BFGS: 280 15:54:35 -473.559025 0.000000 BFGS: 281 15:54:36 -473.559025 0.000000 BFGS: 282 15:54:36 -473.559025 0.000000 BFGS: 283 15:54:36 -473.559025 0.000000 BFGS: 284 15:54:37 -473.559025 0.000000 BFGS: 285 15:54:37 -473.559025 0.000000 BFGS: 286 15:54:38 -473.559025 0.000000 BFGS: 287 15:54:38 -473.559025 0.000000 BFGS: 288 15:54:39 -473.559025 0.000000 BFGS: 289 15:54:40 -473.559025 0.000000 BFGS: 290 15:54:41 -473.559025 0.000000 BFGS: 291 15:54:41 -473.559025 0.000001 BFGS: 292 15:54:42 -473.559025 0.000000 BFGS: 293 15:54:43 -473.559025 0.000000 BFGS: 294 15:54:43 -473.559025 0.000000 BFGS: 295 15:54:44 -473.559025 0.000000 BFGS: 296 15:54:45 -473.559025 0.000000 BFGS: 297 15:54:46 -473.559025 0.000000 BFGS: 298 15:54:47 -473.559025 0.000000 BFGS: 299 15:54:48 -473.559025 0.000000 BFGS: 300 15:54:48 -473.559025 0.000000 BFGS: 301 15:54:49 -473.559025 0.000000 BFGS: 302 15:54:49 -473.559025 0.000000 BFGS: 303 15:54:50 -473.559025 0.000000 BFGS: 304 15:54:50 -473.559025 0.000000 BFGS: 305 15:54:50 -473.559025 0.000000 BFGS: 306 15:54:51 -473.559025 0.000000 BFGS: 307 15:54:51 -473.559025 0.000000 BFGS: 308 15:54:52 -473.559025 0.000000 BFGS: 309 15:54:52 -473.559025 0.000000 BFGS: 310 15:54:53 -473.559025 0.000000 BFGS: 311 15:54:53 -473.559025 0.000000 BFGS: 312 15:54:54 -473.559025 0.000000 BFGS: 313 15:54:54 -473.559025 0.000000 BFGS: 314 15:54:54 -473.559025 0.000000 BFGS: 315 15:54:55 -473.559025 0.000000 BFGS: 316 15:54:55 -473.559025 0.000001 BFGS: 317 15:54:55 -473.559025 0.000000 BFGS: 318 15:54:56 -473.559025 0.000000 BFGS: 319 15:54:56 -473.559025 0.000000 BFGS: 320 15:54:56 -473.559025 0.000000 BFGS: 321 15:54:57 -473.559025 0.000000 BFGS: 322 15:54:57 -473.559025 0.000000 BFGS: 323 15:54:57 -473.559025 0.000000 BFGS: 324 15:54:58 -473.559025 0.000000 BFGS: 325 15:54:58 -473.559025 0.000000 BFGS: 326 15:54:59 -473.559025 0.000000 BFGS: 327 15:54:59 -473.559025 0.000001 BFGS: 328 15:54:59 -473.559025 0.000000 BFGS: 329 15:55:00 -473.559025 0.000000 BFGS: 330 15:55:00 -473.559025 0.000000 BFGS: 331 15:55:01 -473.559025 0.000000 BFGS: 332 15:55:02 -473.559025 0.000000 BFGS: 333 15:55:02 -473.559025 0.000001 BFGS: 334 15:55:03 -473.559025 0.000000 BFGS: 335 15:55:04 -473.559025 0.000000 BFGS: 336 15:55:04 -473.559025 0.000000 BFGS: 337 15:55:05 -473.559025 0.000000 BFGS: 338 15:55:05 -473.559025 0.000001 BFGS: 339 15:55:05 -473.559025 0.000000 BFGS: 340 15:55:06 -473.559025 0.000000 BFGS: 341 15:55:06 -473.559025 0.000000 BFGS: 342 15:55:07 -473.559025 0.000000 BFGS: 343 15:55:07 -473.559025 0.000000 BFGS: 344 15:55:08 -473.559025 0.000000 BFGS: 345 15:55:08 -473.559025 0.000000 BFGS: 346 15:55:09 -473.559025 0.000000 BFGS: 347 15:55:10 -473.559025 0.000000 BFGS: 348 15:55:11 -473.559025 0.000000 BFGS: 349 15:55:12 -473.559025 0.000000 BFGS: 350 15:55:13 -473.559025 0.000000 BFGS: 351 15:55:13 -473.559025 0.000001 BFGS: 352 15:55:14 -473.559025 0.000000 BFGS: 353 15:55:15 -473.559025 0.000000 BFGS: 354 15:55:15 -473.559025 0.000000 BFGS: 355 15:55:16 -473.559025 0.000000 BFGS: 356 15:55:17 -473.559025 0.000000 BFGS: 357 15:55:17 -473.559025 0.000000 BFGS: 358 15:55:18 -473.559025 0.000000 BFGS: 359 15:55:19 -473.559025 0.000000 BFGS: 360 15:55:20 -473.559025 0.000000 BFGS: 361 15:55:20 -473.559025 0.000000 BFGS: 362 15:55:21 -473.559025 0.000000 BFGS: 363 15:55:22 -473.559025 0.000001 BFGS: 364 15:55:22 -473.559025 0.000000 BFGS: 365 15:55:23 -473.559025 0.000000 BFGS: 366 15:55:23 -473.559025 0.000000 BFGS: 367 15:55:24 -473.559025 0.000000 BFGS: 368 15:55:24 -473.559025 0.000000 BFGS: 369 15:55:25 -473.559025 0.000000 BFGS: 370 15:55:25 -473.559025 0.000000 BFGS: 371 15:55:26 -473.559025 0.000000 BFGS: 372 15:55:27 -473.559025 0.000000 BFGS: 373 15:55:27 -473.559025 0.000000 BFGS: 374 15:55:28 -473.559025 0.000000 BFGS: 375 15:55:28 -473.559025 0.000001 BFGS: 376 15:55:29 -473.559025 0.000002 BFGS: 377 15:55:29 -473.559025 0.000001 BFGS: 378 15:55:30 -473.559025 0.000001 BFGS: 379 15:55:30 -473.559025 0.000000 BFGS: 380 15:55:31 -473.559025 0.000000 BFGS: 381 15:55:32 -473.559025 0.000001 BFGS: 382 15:55:33 -473.559025 0.000000 BFGS: 383 15:55:34 -473.559025 0.000000 BFGS: 384 15:55:34 -473.559025 0.000000 BFGS: 385 15:55:35 -473.559025 0.000000 BFGS: 386 15:55:36 -473.559025 0.000000 BFGS: 387 15:55:37 -473.559025 0.000000 BFGS: 388 15:55:37 -473.559025 0.000000 BFGS: 389 15:55:38 -473.559025 0.000000 BFGS: 390 15:55:39 -473.559025 0.000000 BFGS: 391 15:55:40 -473.559025 0.000000 BFGS: 392 15:55:41 -473.559025 0.000000 BFGS: 393 15:55:42 -473.559025 0.000000 BFGS: 394 15:55:42 -473.559025 0.000000 BFGS: 395 15:55:43 -473.559025 0.000000 BFGS: 396 15:55:44 -473.559025 0.000000 BFGS: 397 15:55:44 -473.559025 0.000000 BFGS: 398 15:55:44 -473.559025 0.000000 BFGS: 399 15:55:45 -473.559025 0.000000 BFGS: 400 15:55:45 -473.559025 0.000000 BFGS: 401 15:55:46 -473.559025 0.000000 BFGS: 402 15:55:47 -473.559025 0.000000 BFGS: 403 15:55:48 -473.559025 0.000000 BFGS: 404 15:55:49 -473.559025 0.000000 BFGS: 405 15:55:49 -473.559025 0.000000 BFGS: 406 15:55:50 -473.559025 0.000000 BFGS: 407 15:55:51 -473.559025 0.000000 BFGS: 408 15:55:51 -473.559025 0.000000 BFGS: 409 15:55:52 -473.559025 0.000000 BFGS: 410 15:55:53 -473.559025 0.000000 BFGS: 411 15:55:53 -473.559025 0.000000 BFGS: 412 15:55:54 -473.559025 0.000000 BFGS: 413 15:55:55 -473.559025 0.000000 BFGS: 414 15:55:56 -473.559025 0.000000 BFGS: 415 15:55:57 -473.559025 0.000000 BFGS: 416 15:55:57 -473.559025 0.000000 BFGS: 417 15:55:58 -473.559025 0.000000 BFGS: 418 15:55:59 -473.559025 0.000000 BFGS: 419 15:55:59 -473.559025 0.000000 BFGS: 420 15:56:00 -473.559025 0.000000 BFGS: 421 15:56:00 -473.559025 0.000000 BFGS: 422 15:56:01 -473.559025 0.000000 BFGS: 423 15:56:01 -473.559025 0.000000 BFGS: 424 15:56:02 -473.559025 0.000000 BFGS: 425 15:56:02 -473.559025 0.000000 BFGS: 426 15:56:03 -473.559025 0.000000 BFGS: 427 15:56:04 -473.559025 0.000000 BFGS: 428 15:56:04 -473.559025 0.000000 BFGS: 429 15:56:05 -473.559025 0.000000 BFGS: 430 15:56:06 -473.559025 0.000000 BFGS: 431 15:56:06 -473.559025 0.000000 BFGS: 432 15:56:06 -473.559025 0.000000 BFGS: 433 15:56:06 -473.559025 0.000000 BFGS: 434 15:56:07 -473.559025 0.000000 BFGS: 435 15:56:08 -473.559025 0.000000 BFGS: 436 15:56:08 -473.559025 0.000000 BFGS: 437 15:56:08 -473.559025 0.000000 BFGS: 438 15:56:09 -473.559025 0.000000 BFGS: 439 15:56:09 -473.559025 0.000000 BFGS: 440 15:56:10 -473.559025 0.000000 BFGS: 441 15:56:10 -473.559025 0.000000 BFGS: 442 15:56:11 -473.559025 0.000000 BFGS: 443 15:56:11 -473.559025 0.000001 BFGS: 444 15:56:12 -473.559025 0.000000 BFGS: 445 15:56:12 -473.559025 0.000000 BFGS: 446 15:56:13 -473.559025 0.000000 BFGS: 447 15:56:13 -473.559025 0.000000 BFGS: 448 15:56:13 -473.559025 0.000001 BFGS: 449 15:56:14 -473.559025 0.000000 BFGS: 450 15:56:14 -473.559025 0.000000 BFGS: 451 15:56:15 -473.559025 0.000001 BFGS: 452 15:56:15 -473.559025 0.000000 BFGS: 453 15:56:16 -473.559025 0.000000 BFGS: 454 15:56:16 -473.559025 0.000000 BFGS: 455 15:56:17 -473.559025 0.000000 BFGS: 456 15:56:17 -473.559025 0.000000 BFGS: 457 15:56:17 -473.559025 0.000000 BFGS: 458 15:56:18 -473.559025 0.000000 BFGS: 459 15:56:18 -473.559025 0.000000 BFGS: 460 15:56:19 -473.559025 0.000000 BFGS: 461 15:56:19 -473.559025 0.000000 BFGS: 462 15:56:20 -473.559025 0.000000 BFGS: 463 15:56:21 -473.559025 0.000000 BFGS: 464 15:56:21 -473.559025 0.000000 BFGS: 465 15:56:22 -473.559025 0.000000 BFGS: 466 15:56:22 -473.559025 0.000000 BFGS: 467 15:56:23 -473.559025 0.000001 BFGS: 468 15:56:23 -473.559025 0.000000 BFGS: 469 15:56:24 -473.559025 0.000000 BFGS: 470 15:56:25 -473.559025 0.000000 BFGS: 471 15:56:25 -473.559025 0.000000 BFGS: 472 15:56:26 -473.559025 0.000000 BFGS: 473 15:56:27 -473.559025 0.000000 BFGS: 474 15:56:27 -473.559025 0.000000 BFGS: 475 15:56:28 -473.559025 0.000000 BFGS: 476 15:56:29 -473.559025 0.000000 BFGS: 477 15:56:30 -473.559025 0.000000 BFGS: 478 15:56:30 -473.559025 0.000000 BFGS: 479 15:56:31 -473.559025 0.000000 BFGS: 480 15:56:31 -473.559025 0.000000 BFGS: 481 15:56:32 -473.559025 0.000000 BFGS: 482 15:56:33 -473.559025 0.000000 BFGS: 483 15:56:34 -473.559025 0.000000 BFGS: 484 15:56:34 -473.559025 0.000000 BFGS: 485 15:56:34 -473.559025 0.000000 BFGS: 486 15:56:34 -473.559025 0.000001 BFGS: 487 15:56:35 -473.559025 0.000000 BFGS: 488 15:56:35 -473.559025 0.000000 BFGS: 489 15:56:36 -473.559025 0.000001 BFGS: 490 15:56:37 -473.559025 0.000000 BFGS: 491 15:56:38 -473.559025 0.000000 BFGS: 492 15:56:38 -473.559025 0.000000 BFGS: 493 15:56:39 -473.559025 0.000000 BFGS: 494 15:56:39 -473.559025 0.000000 BFGS: 495 15:56:40 -473.559025 0.000000 BFGS: 496 15:56:41 -473.559025 0.000000 BFGS: 497 15:56:41 -473.559025 0.000000 BFGS: 498 15:56:42 -473.559025 0.000000 BFGS: 499 15:56:42 -473.559025 0.000000 BFGS: 500 15:56:43 -473.559025 0.000001 BFGS: 501 15:56:44 -473.559025 0.000001 BFGS: 502 15:56:44 -473.559025 0.000000 BFGS: 503 15:56:45 -473.559025 0.000000 BFGS: 504 15:56:45 -473.559025 0.000000 BFGS: 505 15:56:46 -473.559025 0.000000 BFGS: 506 15:56:47 -473.559025 0.000000 BFGS: 507 15:56:48 -473.559025 0.000000 BFGS: 508 15:56:49 -473.559025 0.000000 BFGS: 509 15:56:50 -473.559025 0.000000 BFGS: 510 15:56:50 -473.559025 0.000000 BFGS: 511 15:56:51 -473.559025 0.000001 BFGS: 512 15:56:51 -473.559025 0.000000 BFGS: 513 15:56:51 -473.559025 0.000000 BFGS: 514 15:56:52 -473.559025 0.000000 BFGS: 515 15:56:53 -473.559025 0.000000 BFGS: 516 15:56:54 -473.559025 0.000000 BFGS: 517 15:56:55 -473.559025 0.000000 BFGS: 518 15:56:55 -473.559025 0.000000 BFGS: 519 15:56:56 -473.559025 0.000001 BFGS: 520 15:56:56 -473.559025 0.000000 BFGS: 521 15:56:57 -473.559025 0.000000 BFGS: 522 15:56:58 -473.559025 0.000000 BFGS: 523 15:56:58 -473.559025 0.000000 BFGS: 524 15:56:59 -473.559025 0.000000 Minimization converged after 524 steps. Maximum force component: 7.614970812869739e-09 eV/Angstrom Maximum stress component: 5.429336228896139e-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', '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 = [[0.00000000e+00 9.67944756e-02 0.00000000e+00] [5.00000000e-01 5.96794476e-01 1.80960098e-16] [0.00000000e+00 9.03205524e-01 0.00000000e+00] [5.00000000e-01 4.03205524e-01 1.84191528e-16] [0.00000000e+00 2.58236180e-01 0.00000000e+00] [5.00000000e-01 7.58236180e-01 1.80960098e-16] [6.98099014e-34 7.41763820e-01 4.30513001e-33] [5.00000000e-01 2.41763820e-01 1.84191528e-16] [1.00000000e+00 6.13441086e-02 5.00000000e-01] [5.00000000e-01 5.61344109e-01 5.00000000e-01] [1.00000000e+00 9.38655891e-01 5.00000000e-01] [5.00000000e-01 4.38655891e-01 5.00000000e-01] [8.92104740e-01 8.06730871e-17 7.12244448e-01] [1.07895260e-01 8.06730871e-17 2.87755552e-01] [3.92104740e-01 5.00000000e-01 7.12244448e-01] [6.07895260e-01 5.00000000e-01 2.87755552e-01] [1.13873150e-01 2.08053798e-01 7.46097037e-01] [8.86126850e-01 2.08053798e-01 2.53902963e-01] [6.13873150e-01 7.08053798e-01 7.46097037e-01] [3.86126850e-01 7.08053798e-01 2.53902963e-01] [8.86126850e-01 7.91946202e-01 2.53902963e-01] [1.13873150e-01 7.91946202e-01 7.46097037e-01] [3.86126850e-01 2.91946202e-01 2.53902963e-01] [6.13873150e-01 2.91946202e-01 7.46097037e-01] [1.76782920e-01 2.03399573e-01 3.25300779e-01] [8.23217080e-01 2.03399573e-01 6.74699221e-01] [6.76782920e-01 7.03399573e-01 3.25300779e-01] [3.23217080e-01 7.03399573e-01 6.74699221e-01] [8.23217080e-01 7.96600427e-01 6.74699221e-01] [1.76782920e-01 7.96600427e-01 3.25300779e-01] [3.23217080e-01 2.96600427e-01 6.74699221e-01] [6.76782920e-01 2.96600427e-01 3.25300779e-01] [8.14655104e-01 3.05456653e-01 9.10043231e-01] [1.85344896e-01 3.05456653e-01 8.99567688e-02] [3.14655104e-01 8.05456653e-01 9.10043231e-01] [6.85344896e-01 8.05456653e-01 8.99567688e-02] [1.85344896e-01 6.94543347e-01 8.99567688e-02] [8.14655104e-01 6.94543347e-01 9.10043231e-01] [6.85344896e-01 1.94543347e-01 8.99567688e-02] [3.14655104e-01 1.94543347e-01 9.10043231e-01] [1.73583866e-01 1.05666005e-01 5.82740529e-01] [8.26416134e-01 1.05666005e-01 4.17259471e-01] [6.73583866e-01 6.05666005e-01 5.82740529e-01] [3.26416134e-01 6.05666005e-01 4.17259471e-01] [8.26416134e-01 8.94333995e-01 4.17259471e-01] [1.73583866e-01 8.94333995e-01 5.82740529e-01] [3.26416134e-01 3.94333995e-01 4.17259471e-01] [6.73583866e-01 3.94333995e-01 5.82740529e-01] [1.14622392e-01 2.45323514e-01 2.90913451e-02] [8.85377608e-01 2.45323514e-01 9.70908655e-01] [6.14622392e-01 7.45323514e-01 2.90913451e-02] [3.85377608e-01 7.45323514e-01 9.70908655e-01] [8.85377608e-01 7.54676486e-01 9.70908655e-01] [1.14622392e-01 7.54676486e-01 2.90913451e-02] [3.85377608e-01 2.54676486e-01 9.70908655e-01] [6.14622392e-01 2.54676486e-01 2.90913451e-02] [8.04737134e-01 1.76523565e-01 3.50778908e-01] [1.95262866e-01 1.76523565e-01 6.49221092e-01] [3.04737134e-01 6.76523565e-01 3.50778908e-01] [6.95262866e-01 6.76523565e-01 6.49221092e-01] [1.95262866e-01 8.23476435e-01 6.49221092e-01] [8.04737134e-01 8.23476435e-01 3.50778908e-01] [6.95262866e-01 3.23476435e-01 6.49221092e-01] [3.04737134e-01 3.23476435e-01 3.50778908e-01] [7.33788982e-02 6.66747794e-02 3.38411736e-01] [9.26621102e-01 6.66747794e-02 6.61588264e-01] [5.73378898e-01 5.66674779e-01 3.38411736e-01] [4.26621102e-01 5.66674779e-01 6.61588264e-01] [9.26621102e-01 9.33325221e-01 6.61588264e-01] [7.33788982e-02 9.33325221e-01 3.38411736e-01] [4.26621102e-01 4.33325221e-01 6.61588264e-01] [5.73378898e-01 4.33325221e-01 3.38411736e-01]] cellpar = Cell([[14.32000320589439, -7.389098035069992e-20, -0.18838217429960535], [-3.84915464164874e-20, 22.127950482674155, 1.0525659709544643e-17], [-2.2978818636351472, 2.0678274905309266e-18, 4.324856020267384]]) forces = [[-1.02853272e-29 5.91281028e-09 2.81256183e-27] [-1.02853272e-29 5.91281028e-09 2.81256183e-27] [ 1.02853272e-29 -5.91281028e-09 -2.81256183e-27] [ 1.02853272e-29 -5.91281028e-09 -2.81256183e-27] [ 4.65489234e-30 -2.67599607e-09 -1.27289801e-27] [ 4.65489234e-30 -2.67599607e-09 -1.27289801e-27] [-4.65489234e-30 2.67599607e-09 1.27289801e-27] [-4.65489234e-30 2.67599607e-09 1.27289801e-27] [-1.34191326e-30 7.71436664e-10 3.66951283e-28] [-1.34191326e-30 7.71436664e-10 3.66951283e-28] [ 1.34191326e-30 -7.71436664e-10 -3.66951283e-28] [ 1.34191326e-30 -7.71436664e-10 -3.66951283e-28] [-3.30512851e-09 9.26061281e-28 1.94226434e-09] [ 3.30512851e-09 -9.26061281e-28 -1.94226434e-09] [-3.30512851e-09 9.26061281e-28 1.94226434e-09] [ 3.30512851e-09 -9.26061281e-28 -1.94226434e-09] [-1.62860761e-09 -7.14118071e-11 -1.03248276e-09] [ 1.62860761e-09 -7.14118071e-11 1.03248276e-09] [-1.62860761e-09 -7.14118071e-11 -1.03248276e-09] [ 1.62860761e-09 -7.14118071e-11 1.03248276e-09] [ 1.62860761e-09 7.14118071e-11 1.03248276e-09] [-1.62860761e-09 7.14118071e-11 -1.03248276e-09] [ 1.62860761e-09 7.14118071e-11 1.03248276e-09] [-1.62860761e-09 7.14118071e-11 -1.03248276e-09] [-6.52578492e-10 -6.49512933e-11 -8.26113263e-10] [ 6.52578492e-10 -6.49512933e-11 8.26113263e-10] [-6.52578492e-10 -6.49512933e-11 -8.26113263e-10] [ 6.52578492e-10 -6.49512933e-11 8.26113263e-10] [ 6.52578492e-10 6.49512933e-11 8.26113263e-10] [-6.52578492e-10 6.49512933e-11 -8.26113263e-10] [ 6.52578492e-10 6.49512933e-11 8.26113263e-10] [-6.52578492e-10 6.49512933e-11 -8.26113263e-10] [-1.38592324e-09 -3.61227455e-09 -2.41734024e-09] [ 1.38592324e-09 -3.61227455e-09 2.41734024e-09] [-1.38592324e-09 -3.61227455e-09 -2.41734024e-09] [ 1.38592324e-09 -3.61227455e-09 2.41734024e-09] [ 1.38592324e-09 3.61227455e-09 2.41734024e-09] [-1.38592324e-09 3.61227455e-09 -2.41734024e-09] [ 1.38592324e-09 3.61227455e-09 2.41734024e-09] [-1.38592324e-09 3.61227455e-09 -2.41734024e-09] [-4.36992974e-10 1.25129236e-09 -8.76707365e-10] [ 4.36992974e-10 1.25129236e-09 8.76707365e-10] [-4.36992974e-10 1.25129236e-09 -8.76707365e-10] [ 4.36992974e-10 1.25129236e-09 8.76707365e-10] [ 4.36992974e-10 -1.25129236e-09 8.76707365e-10] [-4.36992974e-10 -1.25129236e-09 -8.76707365e-10] [ 4.36992974e-10 -1.25129236e-09 8.76707365e-10] [-4.36992974e-10 -1.25129236e-09 -8.76707365e-10] [ 3.03266405e-09 7.61497081e-09 8.55001657e-10] [-3.03266405e-09 7.61497081e-09 -8.55001657e-10] [ 3.03266405e-09 7.61497081e-09 8.55001657e-10] [-3.03266405e-09 7.61497081e-09 -8.55001657e-10] [-3.03266405e-09 -7.61497081e-09 -8.55001657e-10] [ 3.03266405e-09 -7.61497081e-09 8.55001657e-10] [-3.03266405e-09 -7.61497081e-09 -8.55001657e-10] [ 3.03266405e-09 -7.61497081e-09 8.55001657e-10] [-5.06305236e-09 -3.04958889e-09 -5.58827558e-09] [ 5.06305236e-09 -3.04958889e-09 5.58827558e-09] [-5.06305236e-09 -3.04958889e-09 -5.58827558e-09] [ 5.06305236e-09 -3.04958889e-09 5.58827558e-09] [ 5.06305236e-09 3.04958889e-09 5.58827558e-09] [-5.06305236e-09 3.04958889e-09 -5.58827558e-09] [ 5.06305236e-09 3.04958889e-09 5.58827558e-09] [-5.06305236e-09 3.04958889e-09 -5.58827558e-09] [ 4.30332228e-11 2.76022365e-09 7.57319867e-09] [-4.30332228e-11 2.76022365e-09 -7.57319867e-09] [ 4.30332228e-11 2.76022365e-09 7.57319867e-09] [-4.30332228e-11 2.76022365e-09 -7.57319867e-09] [-4.30332228e-11 -2.76022365e-09 -7.57319867e-09] [ 4.30332228e-11 -2.76022365e-09 7.57319867e-09] [-4.30332228e-11 -2.76022365e-09 -7.57319867e-09] [ 4.30332228e-11 -2.76022365e-09 7.57319867e-09]] stress = [ 1.66120293e-11 -3.08416008e-11 -5.42933623e-11 8.56628618e-32 2.76731974e-11 1.54059215e-31] energy per atom = -6.481195574233302 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0