element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC72_36_2a5b_2a2b Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3', '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: 2 Parameter values for parameter set 0: ['14.0669', '1.2555645', '0.36251768', '0.65380127', '0.076896279', '0.69604197', '0.5771532', '0.72626998', '0.27567464', '0.62365751', '0.77482174', '0.72757319', '0.98080995', '0.54113515', '0.77204815', '0.12088756', '0.68234935', '0.59305535', '0.071862971', '0.72132696', '0.72895015', '0.25693278', '0.87809698', '0.59318281', '0.27843408', '0.22910884', '0.70459424', '0.048861868', '0.7462678', '0.29456277', '0.71077861', '0.66944199'] Parameter values for parameter set 1: ['14.1557', '1.2501819', '0.36594446', '0.66018274', '0.38902952', '0.68950304', '0.88944865', '0.72727407', '0.17510359', '0.62259511', '0.67482077', '0.72861335', '0.98472657', '0.50349747', '0.76846371', '0.12257334', '0.6647878', '0.592348', '0.069434709', '0.70638341', '0.24578123', '0.76372163', '0.49500808', '0.59221949', '0.28071631', '0.20777804', '0.70402684', '0.048424607', '0.71906753', '0.29379793', '0.71065653', '0.7142764'] 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', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.65380127 0.07689628] [0. 0.69604197 0.5771532 ] [0.72757319 0.98080995 0.54113515] [0.77204815 0.12088756 0.68234935] [0.59305535 0.07186297 0.72132696] [0.72895015 0.25693278 0.87809698] [0.59318281 0.27843408 0.22910884] [0. 0.72626998 0.27567464] [0. 0.62365751 0.77482174] [0.70459424 0.04886187 0.7462678 ] [0.29456277 0.71077861 0.66944199]] spacegroup = 36 cell = [[14.0669, 0, 0], [0, 17.6619, 0], [0, 0, 5.0995]] ========================================= Step Time Energy fmax BFGS: 0 15:07:03 -473.224568 1.711054 BFGS: 1 15:07:03 -473.940848 0.814331 BFGS: 2 15:07:03 -470.464671 29.234315 BFGS: 3 15:07:04 -474.828465 0.823805 BFGS: 4 15:07:04 -474.947410 2.683675 BFGS: 5 15:07:04 -474.891234 1.477539 BFGS: 6 15:07:04 -475.156912 1.106187 BFGS: 7 15:07:04 -475.199614 0.374555 BFGS: 8 15:07:04 -475.241149 1.011461 BFGS: 9 15:07:04 -475.306268 0.670878 BFGS: 10 15:07:04 -475.339670 0.308769 BFGS: 11 15:07:04 -475.370295 0.329150 BFGS: 12 15:07:04 -475.411573 0.384317 BFGS: 13 15:07:04 -475.449071 0.554193 BFGS: 14 15:07:04 -475.485915 0.518376 BFGS: 15 15:07:04 -475.522974 0.353535 BFGS: 16 15:07:04 -475.561002 0.307163 BFGS: 17 15:07:04 -475.597523 0.380211 BFGS: 18 15:07:04 -475.634732 0.571895 BFGS: 19 15:07:04 -475.672382 0.651347 BFGS: 20 15:07:04 -475.710357 0.652158 BFGS: 21 15:07:04 -475.747883 0.619657 BFGS: 22 15:07:05 -475.785871 0.565475 BFGS: 23 15:07:05 -475.825081 0.501508 BFGS: 24 15:07:05 -475.862300 0.496937 BFGS: 25 15:07:05 -475.897800 0.418852 BFGS: 26 15:07:05 -475.932512 0.396067 BFGS: 27 15:07:05 -475.966472 0.305768 BFGS: 28 15:07:06 -475.999397 0.275975 BFGS: 29 15:07:06 -476.031590 0.268319 BFGS: 30 15:07:07 -476.062865 0.255773 BFGS: 31 15:07:08 -476.092962 0.237434 BFGS: 32 15:07:09 -476.121284 0.214791 BFGS: 33 15:07:10 -476.148858 0.229450 BFGS: 34 15:07:10 -476.174314 0.222230 BFGS: 35 15:07:10 -476.198848 0.263442 BFGS: 36 15:07:10 -476.222496 0.243136 BFGS: 37 15:07:11 -476.246983 0.290894 BFGS: 38 15:07:11 -476.267577 0.237371 BFGS: 39 15:07:11 -476.287550 0.267237 BFGS: 40 15:07:11 -476.306435 0.222660 BFGS: 41 15:07:11 -476.320056 0.187383 BFGS: 42 15:07:12 -476.336200 0.700671 BFGS: 43 15:07:12 -476.352330 0.300776 BFGS: 44 15:07:12 -476.375045 0.466131 BFGS: 45 15:07:12 -476.395450 0.271459 BFGS: 46 15:07:12 -476.408169 0.172945 BFGS: 47 15:07:12 -476.418002 0.112267 BFGS: 48 15:07:12 -476.425657 0.105303 BFGS: 49 15:07:12 -476.433606 0.100671 BFGS: 50 15:07:13 -476.441125 0.137427 BFGS: 51 15:07:14 -476.448419 0.190579 BFGS: 52 15:07:14 -476.455825 0.220215 BFGS: 53 15:07:14 -476.464983 0.252164 BFGS: 54 15:07:15 -476.472569 0.293785 BFGS: 55 15:07:15 -476.482754 0.223844 BFGS: 56 15:07:16 -476.495570 0.195454 BFGS: 57 15:07:16 -476.505974 0.335338 BFGS: 58 15:07:16 -476.514000 0.633338 BFGS: 59 15:07:17 -476.523482 0.128086 BFGS: 60 15:07:17 -476.529869 0.172248 BFGS: 61 15:07:17 -476.537946 0.069139 BFGS: 62 15:07:17 -476.543328 0.086515 BFGS: 63 15:07:18 -476.548662 0.075428 BFGS: 64 15:07:18 -476.552046 0.087624 BFGS: 65 15:07:18 -476.555875 0.102952 BFGS: 66 15:07:19 -476.558871 0.164130 BFGS: 67 15:07:19 -476.562051 0.158681 BFGS: 68 15:07:19 -476.564903 0.103696 BFGS: 69 15:07:20 -476.567558 0.125574 BFGS: 70 15:07:20 -476.570509 0.160137 BFGS: 71 15:07:20 -476.572975 0.131925 BFGS: 72 15:07:21 -476.577572 0.062985 BFGS: 73 15:07:21 -476.579108 0.060187 BFGS: 74 15:07:21 -476.584546 0.114767 BFGS: 75 15:07:21 -476.589931 0.134188 BFGS: 76 15:07:22 -476.597853 0.152359 BFGS: 77 15:07:22 -476.608735 0.149020 BFGS: 78 15:07:22 -476.622638 0.169048 BFGS: 79 15:07:23 -476.639136 0.209911 BFGS: 80 15:07:23 -476.656504 0.246233 BFGS: 81 15:07:23 -476.676689 0.269950 BFGS: 82 15:07:23 -476.692478 0.344016 BFGS: 83 15:07:24 -476.718967 0.329476 BFGS: 84 15:07:24 -476.733528 0.343519 BFGS: 85 15:07:24 -476.757678 0.220134 BFGS: 86 15:07:25 -476.774307 0.348808 BFGS: 87 15:07:25 -476.789952 0.118532 BFGS: 88 15:07:25 -476.807197 0.346298 BFGS: 89 15:07:26 -476.813050 0.244642 BFGS: 90 15:07:26 -476.811917 0.140677 BFGS: 91 15:07:26 -476.813369 0.034089 BFGS: 92 15:07:26 -476.815471 0.031524 BFGS: 93 15:07:27 -476.816628 0.032307 BFGS: 94 15:07:27 -476.817564 0.028216 BFGS: 95 15:07:27 -476.817653 0.027978 BFGS: 96 15:07:28 -476.817755 0.026527 BFGS: 97 15:07:28 -476.817707 0.026391 BFGS: 98 15:07:28 -476.817880 0.025077 BFGS: 99 15:07:28 -476.818144 0.023952 BFGS: 100 15:07:28 -476.818647 0.021708 BFGS: 101 15:07:29 -476.819279 0.019510 BFGS: 102 15:07:29 -476.820151 0.020891 BFGS: 103 15:07:29 -476.820991 0.024411 BFGS: 104 15:07:29 -476.821467 0.023901 BFGS: 105 15:07:29 -476.821473 0.024288 BFGS: 106 15:07:29 -476.821328 0.024032 BFGS: 107 15:07:29 -476.821086 0.023037 BFGS: 108 15:07:30 -476.820805 0.033299 BFGS: 109 15:07:30 -476.820525 0.034206 BFGS: 110 15:07:31 -476.820346 0.021369 BFGS: 111 15:07:32 -476.820234 0.015442 BFGS: 112 15:07:32 -476.820071 0.013424 BFGS: 113 15:07:33 -476.819740 0.012821 BFGS: 114 15:07:33 -476.819389 0.007399 BFGS: 115 15:07:33 -476.819190 0.006587 BFGS: 116 15:07:34 -476.819092 0.006543 BFGS: 117 15:07:34 -476.819026 0.013201 BFGS: 118 15:07:35 -476.819080 0.021386 BFGS: 119 15:07:35 -476.819395 0.027683 BFGS: 120 15:07:36 -476.820019 0.025414 BFGS: 121 15:07:36 -476.820630 0.015462 BFGS: 122 15:07:37 -476.820861 0.009381 BFGS: 123 15:07:37 -476.820797 0.007004 BFGS: 124 15:07:37 -476.820647 0.006231 BFGS: 125 15:07:38 -476.820555 0.003024 BFGS: 126 15:07:38 -476.820536 0.001115 BFGS: 127 15:07:39 -476.820538 0.000403 BFGS: 128 15:07:39 -476.820542 0.000392 BFGS: 129 15:07:39 -476.820544 0.000406 BFGS: 130 15:07:40 -476.820544 0.000412 BFGS: 131 15:07:40 -476.820544 0.000416 BFGS: 132 15:07:40 -476.820545 0.000417 BFGS: 133 15:07:41 -476.820545 0.000577 BFGS: 134 15:07:41 -476.820547 0.000859 BFGS: 135 15:07:41 -476.820550 0.001190 BFGS: 136 15:07:42 -476.820554 0.001155 BFGS: 137 15:07:42 -476.820558 0.000619 BFGS: 138 15:07:43 -476.820559 0.000165 BFGS: 139 15:07:43 -476.820560 0.000058 BFGS: 140 15:07:44 -476.820560 0.000025 BFGS: 141 15:07:44 -476.820560 0.000008 BFGS: 142 15:07:45 -476.820560 0.000001 BFGS: 143 15:07:46 -476.820560 0.000001 BFGS: 144 15:07:46 -476.820560 0.000001 BFGS: 145 15:07:47 -476.820560 0.000000 BFGS: 146 15:07:47 -476.820560 0.000000 BFGS: 147 15:07:47 -476.820560 0.000000 BFGS: 148 15:07:48 -476.820560 0.000000 BFGS: 149 15:07:48 -476.820560 0.000000 BFGS: 150 15:07:48 -476.820560 0.000000 BFGS: 151 15:07:49 -476.820560 0.000000 BFGS: 152 15:07:49 -476.820560 0.000000 BFGS: 153 15:07:49 -476.820560 0.000001 BFGS: 154 15:07:50 -476.820560 0.000001 BFGS: 155 15:07:50 -476.820560 0.000000 BFGS: 156 15:07:51 -476.820560 0.000001 BFGS: 157 15:07:51 -476.820560 0.000008 BFGS: 158 15:07:51 -476.820560 0.000000 BFGS: 159 15:07:52 -476.820560 0.000000 BFGS: 160 15:07:52 -476.820560 0.000000 BFGS: 161 15:07:52 -476.820560 0.000002 BFGS: 162 15:07:53 -476.820560 0.000002 BFGS: 163 15:07:53 -476.820560 0.000001 BFGS: 164 15:07:53 -476.820560 0.000001 BFGS: 165 15:07:53 -476.820560 0.000002 BFGS: 166 15:07:53 -476.820560 0.000001 BFGS: 167 15:07:54 -476.820560 0.000000 BFGS: 168 15:07:54 -476.820560 0.000000 BFGS: 169 15:07:54 -476.820560 0.000000 BFGS: 170 15:07:54 -476.820560 0.000000 BFGS: 171 15:07:54 -476.820560 0.000000 BFGS: 172 15:07:54 -476.820560 0.000003 BFGS: 173 15:07:55 -476.820560 0.000002 BFGS: 174 15:07:55 -476.820560 0.000001 BFGS: 175 15:07:55 -476.820560 0.000000 BFGS: 176 15:07:55 -476.820560 0.000000 BFGS: 177 15:07:55 -476.820560 0.000000 BFGS: 178 15:07:56 -476.820560 0.000000 BFGS: 179 15:07:56 -476.820560 0.000000 BFGS: 180 15:07:56 -476.820560 0.000000 BFGS: 181 15:07:56 -476.820560 0.000000 BFGS: 182 15:07:57 -476.820560 0.000000 BFGS: 183 15:07:57 -476.820560 0.000001 BFGS: 184 15:07:57 -476.820560 0.000000 BFGS: 185 15:07:57 -476.820560 0.000000 BFGS: 186 15:07:57 -476.820560 0.000000 BFGS: 187 15:07:58 -476.820560 0.000000 BFGS: 188 15:07:58 -476.820560 0.000000 BFGS: 189 15:07:58 -476.820560 0.000000 BFGS: 190 15:07:58 -476.820560 0.000000 BFGS: 191 15:07:58 -476.820560 0.000000 BFGS: 192 15:07:58 -476.820560 0.000000 BFGS: 193 15:07:59 -476.820560 0.000000 BFGS: 194 15:07:59 -476.820560 0.000000 BFGS: 195 15:07:59 -476.820560 0.000000 BFGS: 196 15:07:59 -476.820560 0.000000 BFGS: 197 15:07:59 -476.820560 0.000000 BFGS: 198 15:07:59 -476.820560 0.000000 BFGS: 199 15:08:00 -476.820560 0.000000 BFGS: 200 15:08:00 -476.820560 0.000000 BFGS: 201 15:08:00 -476.820560 0.000000 BFGS: 202 15:08:00 -476.820560 0.000000 BFGS: 203 15:08:00 -476.820560 0.000000 BFGS: 204 15:08:00 -476.820560 0.000002 BFGS: 205 15:08:01 -476.820560 0.000002 BFGS: 206 15:08:01 -476.820560 0.000001 BFGS: 207 15:08:01 -476.820560 0.000000 BFGS: 208 15:08:01 -476.820560 0.000001 BFGS: 209 15:08:02 -476.820560 0.000001 BFGS: 210 15:08:02 -476.820560 0.000002 BFGS: 211 15:08:03 -476.820560 0.000001 BFGS: 212 15:08:03 -476.820560 0.000000 BFGS: 213 15:08:03 -476.820560 0.000000 BFGS: 214 15:08:04 -476.820560 0.000001 BFGS: 215 15:08:04 -476.820560 0.000000 BFGS: 216 15:08:04 -476.820560 0.000000 BFGS: 217 15:08:05 -476.820560 0.000000 BFGS: 218 15:08:05 -476.820560 0.000000 BFGS: 219 15:08:05 -476.820560 0.000000 BFGS: 220 15:08:06 -476.820560 0.000000 BFGS: 221 15:08:06 -476.820560 0.000000 BFGS: 222 15:08:06 -476.820560 0.000001 BFGS: 223 15:08:06 -476.820560 0.000000 BFGS: 224 15:08:07 -476.820560 0.000000 BFGS: 225 15:08:07 -476.820560 0.000000 BFGS: 226 15:08:07 -476.820560 0.000000 BFGS: 227 15:08:07 -476.820560 0.000000 BFGS: 228 15:08:08 -476.820560 0.000000 BFGS: 229 15:08:08 -476.820560 0.000000 BFGS: 230 15:08:08 -476.820560 0.000000 BFGS: 231 15:08:09 -476.820560 0.000000 BFGS: 232 15:08:09 -476.820560 0.000000 BFGS: 233 15:08:09 -476.820560 0.000000 BFGS: 234 15:08:10 -476.820560 0.000002 BFGS: 235 15:08:10 -476.820560 0.000001 BFGS: 236 15:08:10 -476.820560 0.000000 BFGS: 237 15:08:10 -476.820560 0.000000 BFGS: 238 15:08:11 -476.820560 0.000000 BFGS: 239 15:08:11 -476.820560 0.000000 BFGS: 240 15:08:11 -476.820560 0.000000 BFGS: 241 15:08:12 -476.820560 0.000001 BFGS: 242 15:08:12 -476.820560 0.000000 BFGS: 243 15:08:12 -476.820560 0.000000 BFGS: 244 15:08:12 -476.820560 0.000000 BFGS: 245 15:08:13 -476.820560 0.000000 BFGS: 246 15:08:13 -476.820560 0.000001 BFGS: 247 15:08:13 -476.820560 0.000000 BFGS: 248 15:08:13 -476.820560 0.000000 BFGS: 249 15:08:14 -476.820560 0.000001 BFGS: 250 15:08:14 -476.820560 0.000000 BFGS: 251 15:08:14 -476.820560 0.000000 BFGS: 252 15:08:14 -476.820560 0.000000 BFGS: 253 15:08:15 -476.820560 0.000000 BFGS: 254 15:08:15 -476.820560 0.000000 BFGS: 255 15:08:15 -476.820560 0.000001 BFGS: 256 15:08:15 -476.820560 0.000001 BFGS: 257 15:08:16 -476.820560 0.000000 BFGS: 258 15:08:16 -476.820560 0.000000 BFGS: 259 15:08:16 -476.820560 0.000001 BFGS: 260 15:08:17 -476.820560 0.000001 BFGS: 261 15:08:17 -476.820560 0.000000 BFGS: 262 15:08:17 -476.820560 0.000001 BFGS: 263 15:08:17 -476.820560 0.000001 BFGS: 264 15:08:18 -476.820560 0.000000 BFGS: 265 15:08:18 -476.820560 0.000000 BFGS: 266 15:08:18 -476.820560 0.000000 BFGS: 267 15:08:19 -476.820560 0.000000 BFGS: 268 15:08:19 -476.820560 0.000000 BFGS: 269 15:08:19 -476.820560 0.000000 BFGS: 270 15:08:20 -476.820560 0.000000 BFGS: 271 15:08:20 -476.820560 0.000000 BFGS: 272 15:08:20 -476.820560 0.000000 BFGS: 273 15:08:20 -476.820560 0.000000 BFGS: 274 15:08:21 -476.820560 0.000000 BFGS: 275 15:08:21 -476.820560 0.000000 BFGS: 276 15:08:21 -476.820560 0.000000 BFGS: 277 15:08:21 -476.820560 0.000000 BFGS: 278 15:08:22 -476.820560 0.000000 BFGS: 279 15:08:22 -476.820560 0.000000 BFGS: 280 15:08:22 -476.820560 0.000000 BFGS: 281 15:08:22 -476.820560 0.000000 BFGS: 282 15:08:22 -476.820560 0.000002 BFGS: 283 15:08:23 -476.820560 0.000001 BFGS: 284 15:08:23 -476.820560 0.000001 BFGS: 285 15:08:23 -476.820560 0.000002 BFGS: 286 15:08:23 -476.820560 0.000000 BFGS: 287 15:08:24 -476.820560 0.000000 BFGS: 288 15:08:24 -476.820560 0.000000 BFGS: 289 15:08:24 -476.820560 0.000000 BFGS: 290 15:08:24 -476.820560 0.000000 BFGS: 291 15:08:25 -476.820560 0.000000 BFGS: 292 15:08:25 -476.820560 0.000000 BFGS: 293 15:08:25 -476.820560 0.000000 BFGS: 294 15:08:25 -476.820560 0.000000 BFGS: 295 15:08:26 -476.820560 0.000000 BFGS: 296 15:08:26 -476.820560 0.000000 BFGS: 297 15:08:26 -476.820560 0.000000 BFGS: 298 15:08:26 -476.820560 0.000000 BFGS: 299 15:08:27 -476.820560 0.000000 BFGS: 300 15:08:27 -476.820560 0.000000 BFGS: 301 15:08:27 -476.820560 0.000000 BFGS: 302 15:08:27 -476.820560 0.000000 BFGS: 303 15:08:28 -476.820560 0.000001 BFGS: 304 15:08:28 -476.820560 0.000000 BFGS: 305 15:08:28 -476.820560 0.000001 BFGS: 306 15:08:28 -476.820560 0.000000 BFGS: 307 15:08:28 -476.820560 0.000000 BFGS: 308 15:08:28 -476.820560 0.000000 BFGS: 309 15:08:28 -476.820560 0.000000 BFGS: 310 15:08:29 -476.820560 0.000002 BFGS: 311 15:08:29 -476.820560 0.000000 BFGS: 312 15:08:29 -476.820560 0.000000 BFGS: 313 15:08:30 -476.820560 0.000000 BFGS: 314 15:08:30 -476.820560 0.000000 BFGS: 315 15:08:30 -476.820560 0.000000 BFGS: 316 15:08:30 -476.820560 0.000000 BFGS: 317 15:08:31 -476.820560 0.000002 BFGS: 318 15:08:31 -476.820560 0.000000 BFGS: 319 15:08:31 -476.820560 0.000000 BFGS: 320 15:08:31 -476.820560 0.000001 BFGS: 321 15:08:32 -476.820560 0.000001 BFGS: 322 15:08:32 -476.820560 0.000000 BFGS: 323 15:08:32 -476.820560 0.000000 BFGS: 324 15:08:33 -476.820560 0.000001 BFGS: 325 15:08:33 -476.820560 0.000000 BFGS: 326 15:08:33 -476.820560 0.000002 BFGS: 327 15:08:33 -476.820560 0.000000 BFGS: 328 15:08:34 -476.820560 0.000000 BFGS: 329 15:08:34 -476.820560 0.000000 BFGS: 330 15:08:34 -476.820560 0.000000 BFGS: 331 15:08:34 -476.820560 0.000001 BFGS: 332 15:08:34 -476.820560 0.000000 BFGS: 333 15:08:34 -476.820560 0.000000 BFGS: 334 15:08:35 -476.820560 0.000000 BFGS: 335 15:08:35 -476.820560 0.000001 BFGS: 336 15:08:35 -476.820560 0.000000 BFGS: 337 15:08:35 -476.820560 0.000000 BFGS: 338 15:08:35 -476.820560 0.000000 BFGS: 339 15:08:35 -476.820560 0.000000 BFGS: 340 15:08:36 -476.820560 0.000000 BFGS: 341 15:08:36 -476.820560 0.000000 BFGS: 342 15:08:36 -476.820560 0.000000 BFGS: 343 15:08:36 -476.820560 0.000000 BFGS: 344 15:08:36 -476.820560 0.000000 BFGS: 345 15:08:36 -476.820560 0.000000 BFGS: 346 15:08:36 -476.820560 0.000001 BFGS: 347 15:08:37 -476.820560 0.000001 BFGS: 348 15:08:37 -476.820560 0.000001 BFGS: 349 15:08:37 -476.820560 0.000001 BFGS: 350 15:08:37 -476.820560 0.000000 BFGS: 351 15:08:37 -476.820560 0.000000 BFGS: 352 15:08:37 -476.820560 0.000000 BFGS: 353 15:08:37 -476.820560 0.000000 BFGS: 354 15:08:37 -476.820560 0.000000 BFGS: 355 15:08:38 -476.820560 0.000000 BFGS: 356 15:08:38 -476.820560 0.000000 BFGS: 357 15:08:38 -476.820560 0.000000 BFGS: 358 15:08:38 -476.820560 0.000000 BFGS: 359 15:08:38 -476.820560 0.000000 BFGS: 360 15:08:38 -476.820560 0.000000 BFGS: 361 15:08:38 -476.820560 0.000000 BFGS: 362 15:08:39 -476.820560 0.000000 BFGS: 363 15:08:39 -476.820560 0.000000 BFGS: 364 15:08:39 -476.820560 0.000000 Minimization converged after 364 steps. Maximum force component: 5.964162519822567e-09 eV/Angstrom Maximum stress component: 1.072882981368303e-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 = [[0.00000000e+00 6.46242130e-01 6.27890364e-02] [0.00000000e+00 3.53757870e-01 5.62789036e-01] [5.00000000e-01 1.46242130e-01 6.27890364e-02] [5.00000000e-01 8.53757870e-01 5.62789036e-01] [5.47782580e-36 6.98066665e-01 5.64868209e-01] [3.16133282e-36 3.01933335e-01 6.48682095e-02] [5.00000000e-01 1.98066665e-01 5.64868209e-01] [5.00000000e-01 8.01933335e-01 6.48682095e-02] [7.24181015e-01 9.73787303e-01 5.33664520e-01] [2.75818985e-01 2.62126967e-02 3.36645196e-02] [7.24181015e-01 2.62126967e-02 3.36645196e-02] [2.75818985e-01 9.73787303e-01 5.33664520e-01] [2.24181015e-01 4.73787303e-01 5.33664520e-01] [7.75818985e-01 5.26212697e-01 3.36645196e-02] [2.24181015e-01 5.26212697e-01 3.36645196e-02] [7.75818985e-01 4.73787303e-01 5.33664520e-01] [7.65792147e-01 1.23811308e-01 6.39318836e-01] [2.34207853e-01 8.76188692e-01 1.39318836e-01] [7.65792147e-01 8.76188692e-01 1.39318836e-01] [2.34207853e-01 1.23811308e-01 6.39318836e-01] [2.65792147e-01 6.23811308e-01 6.39318836e-01] [7.34207853e-01 3.76188692e-01 1.39318836e-01] [2.65792147e-01 3.76188692e-01 1.39318836e-01] [7.34207853e-01 6.23811308e-01 6.39318836e-01] [5.94516530e-01 7.22467849e-02 6.85220194e-01] [4.05483470e-01 9.27753215e-01 1.85220194e-01] [5.94516530e-01 9.27753215e-01 1.85220194e-01] [4.05483470e-01 7.22467849e-02 6.85220194e-01] [9.45165298e-02 5.72246785e-01 6.85220194e-01] [9.05483470e-01 4.27753215e-01 1.85220194e-01] [9.45165298e-02 4.27753215e-01 1.85220194e-01] [9.05483470e-01 5.72246785e-01 6.85220194e-01] [7.61413517e-01 2.30136441e-01 1.89139237e-02] [2.38586483e-01 7.69863559e-01 5.18913924e-01] [7.61413517e-01 7.69863559e-01 5.18913924e-01] [2.38586483e-01 2.30136441e-01 1.89139237e-02] [2.61413517e-01 7.30136441e-01 1.89139237e-02] [7.38586483e-01 2.69863559e-01 5.18913924e-01] [2.61413517e-01 2.69863559e-01 5.18913924e-01] [7.38586483e-01 7.30136441e-01 1.89139237e-02] [5.94539124e-01 2.71339261e-01 1.86757368e-01] [4.05460876e-01 7.28660739e-01 6.86757368e-01] [5.94539124e-01 7.28660739e-01 6.86757368e-01] [4.05460876e-01 2.71339261e-01 1.86757368e-01] [9.45391236e-02 7.71339261e-01 1.86757368e-01] [9.05460876e-01 2.28660739e-01 6.86757368e-01] [9.45391236e-02 2.28660739e-01 6.86757368e-01] [9.05460876e-01 7.71339261e-01 1.86757368e-01] [0.00000000e+00 7.21881788e-01 2.53995044e-01] [2.40800088e-35 2.78118212e-01 7.53995044e-01] [5.00000000e-01 2.21881788e-01 2.53995044e-01] [5.00000000e-01 7.78118212e-01 7.53995044e-01] [0.00000000e+00 6.21958398e-01 7.49402878e-01] [6.11385655e-36 3.78041602e-01 2.49402878e-01] [5.00000000e-01 1.21958398e-01 7.49402878e-01] [5.00000000e-01 8.78041602e-01 2.49402878e-01] [7.04775262e-01 4.79942481e-02 7.23642192e-01] [2.95224738e-01 9.52005752e-01 2.23642192e-01] [7.04775262e-01 9.52005752e-01 2.23642192e-01] [2.95224738e-01 4.79942481e-02 7.23642192e-01] [2.04775262e-01 5.47994248e-01 7.23642192e-01] [7.95224738e-01 4.52005752e-01 2.23642192e-01] [2.04775262e-01 4.52005752e-01 2.23642192e-01] [7.95224738e-01 5.47994248e-01 7.23642192e-01] [2.93510733e-01 7.11693597e-01 7.16955381e-01] [7.06489267e-01 2.88306403e-01 2.16955381e-01] [2.93510733e-01 2.88306403e-01 2.16955381e-01] [7.06489267e-01 7.11693597e-01 7.16955381e-01] [7.93510733e-01 2.11693597e-01 7.16955381e-01] [2.06489267e-01 7.88306403e-01 2.16955381e-01] [7.93510733e-01 7.88306403e-01 2.16955381e-01] [2.06489267e-01 2.11693597e-01 7.16955381e-01]] cellpar = Cell([13.877692519378241, 17.04269139904993, 4.936988868500769]) forces = [[ 0.00000000e+00 2.73745739e-10 3.15027000e-09] [ 0.00000000e+00 -2.73745739e-10 3.15027000e-09] [ 0.00000000e+00 2.73745739e-10 3.15027000e-09] [ 0.00000000e+00 -2.73745739e-10 3.15027000e-09] [ 0.00000000e+00 6.87443832e-10 -2.46440388e-09] [ 0.00000000e+00 -6.87443832e-10 -2.46440388e-09] [ 0.00000000e+00 6.87443832e-10 -2.46440388e-09] [ 0.00000000e+00 -6.87443832e-10 -2.46440388e-09] [ 7.74103352e-10 -4.62967826e-09 2.54484870e-09] [-7.74103352e-10 4.62967826e-09 2.54484870e-09] [ 7.74103352e-10 4.62967826e-09 2.54484870e-09] [-7.74103352e-10 -4.62967826e-09 2.54484870e-09] [ 7.74103352e-10 -4.62967826e-09 2.54484870e-09] [-7.74103352e-10 4.62967826e-09 2.54484870e-09] [ 7.74103352e-10 4.62967826e-09 2.54484870e-09] [-7.74103352e-10 -4.62967826e-09 2.54484870e-09] [ 1.45930657e-09 3.24844251e-09 -1.81405048e-09] [-1.45930657e-09 -3.24844251e-09 -1.81405048e-09] [ 1.45930657e-09 -3.24844251e-09 -1.81405048e-09] [-1.45930657e-09 3.24844251e-09 -1.81405048e-09] [ 1.45930657e-09 3.24844251e-09 -1.81405048e-09] [-1.45930657e-09 -3.24844251e-09 -1.81405048e-09] [ 1.45930657e-09 -3.24844251e-09 -1.81405048e-09] [-1.45930657e-09 3.24844251e-09 -1.81405048e-09] [-3.16645790e-09 -1.01649837e-09 -3.36283483e-10] [ 3.16645790e-09 1.01649837e-09 -3.36283483e-10] [-3.16645790e-09 1.01649837e-09 -3.36283483e-10] [ 3.16645790e-09 -1.01649837e-09 -3.36283483e-10] [-3.16645790e-09 -1.01649837e-09 -3.36283483e-10] [ 3.16645790e-09 1.01649837e-09 -3.36283483e-10] [-3.16645790e-09 1.01649837e-09 -3.36283483e-10] [ 3.16645790e-09 -1.01649837e-09 -3.36283483e-10] [-7.76841083e-10 4.01261867e-10 -3.45931645e-10] [ 7.76841083e-10 -4.01261867e-10 -3.45931645e-10] [-7.76841083e-10 -4.01261867e-10 -3.45931645e-10] [ 7.76841083e-10 4.01261867e-10 -3.45931645e-10] [-7.76841083e-10 4.01261867e-10 -3.45931645e-10] [ 7.76841083e-10 -4.01261867e-10 -3.45931645e-10] [-7.76841083e-10 -4.01261867e-10 -3.45931645e-10] [ 7.76841083e-10 4.01261867e-10 -3.45931645e-10] [ 5.91754761e-10 -3.72482339e-09 2.00714420e-10] [-5.91754761e-10 3.72482339e-09 2.00714420e-10] [ 5.91754761e-10 3.72482339e-09 2.00714420e-10] [-5.91754761e-10 -3.72482339e-09 2.00714420e-10] [ 5.91754761e-10 -3.72482339e-09 2.00714420e-10] [-5.91754761e-10 3.72482339e-09 2.00714420e-10] [ 5.91754761e-10 3.72482339e-09 2.00714420e-10] [-5.91754761e-10 -3.72482339e-09 2.00714420e-10] [ 0.00000000e+00 5.96416252e-09 8.95925772e-10] [ 0.00000000e+00 -5.96416252e-09 8.95925772e-10] [ 0.00000000e+00 5.96416252e-09 8.95925772e-10] [ 0.00000000e+00 -5.96416252e-09 8.95925772e-10] [ 0.00000000e+00 9.06935665e-10 -1.10254514e-09] [ 0.00000000e+00 -9.06935665e-10 -1.10254514e-09] [ 0.00000000e+00 9.06935665e-10 -1.10254514e-09] [ 0.00000000e+00 -9.06935665e-10 -1.10254514e-09] [-4.86495346e-10 3.98432296e-09 -8.61254658e-10] [ 4.86495346e-10 -3.98432296e-09 -8.61254658e-10] [-4.86495346e-10 -3.98432296e-09 -8.61254658e-10] [ 4.86495346e-10 3.98432296e-09 -8.61254658e-10] [-4.86495346e-10 3.98432296e-09 -8.61254658e-10] [ 4.86495346e-10 -3.98432296e-09 -8.61254658e-10] [-4.86495346e-10 -3.98432296e-09 -8.61254658e-10] [ 4.86495346e-10 3.98432296e-09 -8.61254658e-10] [ 2.04020443e-09 1.43441156e-09 3.72336556e-10] [-2.04020443e-09 -1.43441156e-09 3.72336556e-10] [ 2.04020443e-09 -1.43441156e-09 3.72336556e-10] [-2.04020443e-09 1.43441156e-09 3.72336556e-10] [ 2.04020443e-09 1.43441156e-09 3.72336556e-10] [-2.04020443e-09 -1.43441156e-09 3.72336556e-10] [ 2.04020443e-09 -1.43441156e-09 3.72336556e-10] [-2.04020443e-09 1.43441156e-09 3.72336556e-10]] stress = [-2.52654240e-11 -9.36848763e-11 -1.07288298e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.526494671716358 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.66018274 0.38902952] [0. 0.68950304 0.88944865] [0.72861335 0.98472657 0.50349747] [0.76846371 0.12257334 0.6647878 ] [0.592348 0.06943471 0.70638341] [0.24578123 0.76372163 0.49500808] [0.59221949 0.28071631 0.20777804] [0. 0.72727407 0.17510359] [0. 0.62259511 0.67482077] [0.70402684 0.04842461 0.71906753] [0.29379793 0.71065653 0.7142764 ]] spacegroup = 36 cell = [[14.1557, 0, 0], [0, 17.6972, 0], [0, 0, 5.1802]] ========================================= Step Time Energy fmax BFGS: 0 15:08:43 -473.420419 0.977097 BFGS: 1 15:08:43 -473.886384 0.764965 BFGS: 2 15:08:43 -474.236562 2.579745 BFGS: 3 15:08:43 -474.529788 0.390512 BFGS: 4 15:08:43 -474.619047 0.351104 BFGS: 5 15:08:43 -474.732810 0.330537 BFGS: 6 15:08:44 -474.779446 0.353102 BFGS: 7 15:08:44 -474.868738 0.396081 BFGS: 8 15:08:44 -474.912414 0.409696 BFGS: 9 15:08:44 -474.943788 0.390375 BFGS: 10 15:08:44 -474.978833 0.370987 BFGS: 11 15:08:44 -475.026343 0.350679 BFGS: 12 15:08:44 -475.070839 0.341160 BFGS: 13 15:08:44 -475.115727 0.336704 BFGS: 14 15:08:44 -475.156888 0.331917 BFGS: 15 15:08:44 -475.199274 0.327589 BFGS: 16 15:08:45 -475.240249 0.328197 BFGS: 17 15:08:45 -475.282107 0.321942 BFGS: 18 15:08:45 -475.324335 0.318763 BFGS: 19 15:08:45 -475.366318 0.309431 BFGS: 20 15:08:45 -475.408490 0.311306 BFGS: 21 15:08:45 -475.449645 0.299178 BFGS: 22 15:08:45 -475.490682 0.309544 BFGS: 23 15:08:45 -475.530537 0.302963 BFGS: 24 15:08:45 -475.571023 0.332063 BFGS: 25 15:08:45 -475.609430 0.342521 BFGS: 26 15:08:46 -475.648201 0.360157 BFGS: 27 15:08:46 -475.686429 0.359301 BFGS: 28 15:08:46 -475.724066 0.371636 BFGS: 29 15:08:46 -475.760334 0.358096 BFGS: 30 15:08:46 -475.795819 0.370876 BFGS: 31 15:08:46 -475.829113 0.333786 BFGS: 32 15:08:47 -475.861732 0.355753 BFGS: 33 15:08:47 -475.891479 0.302649 BFGS: 34 15:08:47 -475.920283 0.305554 BFGS: 35 15:08:47 -475.946968 0.259768 BFGS: 36 15:08:47 -475.973157 0.240012 BFGS: 37 15:08:47 -475.996410 0.209105 BFGS: 38 15:08:48 -476.017514 0.195819 BFGS: 39 15:08:48 -476.036881 0.182671 BFGS: 40 15:08:48 -476.055202 0.166557 BFGS: 41 15:08:48 -476.073378 0.149913 BFGS: 42 15:08:48 -476.093652 0.165633 BFGS: 43 15:08:48 -476.121289 0.175899 BFGS: 44 15:08:49 -476.155025 0.241352 BFGS: 45 15:08:49 -476.202133 0.306983 BFGS: 46 15:08:49 -476.254517 0.217803 BFGS: 47 15:08:49 -476.284601 0.184931 BFGS: 48 15:08:49 -476.313534 0.185697 BFGS: 49 15:08:49 -476.344982 0.187849 BFGS: 50 15:08:50 -476.364750 0.175443 BFGS: 51 15:08:50 -476.383027 0.183822 BFGS: 52 15:08:50 -476.400149 0.186546 BFGS: 53 15:08:50 -476.416204 0.178447 BFGS: 54 15:08:50 -476.430691 0.164422 BFGS: 55 15:08:50 -476.443419 0.148815 BFGS: 56 15:08:51 -476.454171 0.130017 BFGS: 57 15:08:51 -476.462791 0.110716 BFGS: 58 15:08:51 -476.468921 0.088873 BFGS: 59 15:08:51 -476.471811 0.095267 BFGS: 60 15:08:51 -476.472678 0.095752 BFGS: 61 15:08:52 -476.470281 0.168884 BFGS: 62 15:08:52 -476.466362 0.185368 BFGS: 63 15:08:52 -476.460358 0.196559 BFGS: 64 15:08:52 -476.458576 0.096435 BFGS: 65 15:08:52 -476.461544 0.080428 BFGS: 66 15:08:52 -476.465741 0.088024 BFGS: 67 15:08:53 -476.470138 0.085053 BFGS: 68 15:08:53 -476.472123 0.091330 BFGS: 69 15:08:53 -476.478046 0.104653 BFGS: 70 15:08:53 -476.483178 0.091473 BFGS: 71 15:08:53 -476.487876 0.070066 BFGS: 72 15:08:53 -476.492380 0.076176 BFGS: 73 15:08:54 -476.497288 0.081541 BFGS: 74 15:08:54 -476.503446 0.082388 BFGS: 75 15:08:54 -476.508416 0.089231 BFGS: 76 15:08:54 -476.516281 0.081378 BFGS: 77 15:08:54 -476.526115 0.069180 BFGS: 78 15:08:54 -476.536802 0.060651 BFGS: 79 15:08:55 -476.538813 0.049900 BFGS: 80 15:08:55 -476.540013 0.035988 BFGS: 81 15:08:55 -476.539322 0.030449 BFGS: 82 15:08:55 -476.539448 0.032406 BFGS: 83 15:08:56 -476.539315 0.036637 BFGS: 84 15:08:56 -476.540834 0.025236 BFGS: 85 15:08:56 -476.542012 0.021306 BFGS: 86 15:08:56 -476.543600 0.022176 BFGS: 87 15:08:56 -476.543997 0.019895 BFGS: 88 15:08:56 -476.543952 0.016960 BFGS: 89 15:08:57 -476.543533 0.017616 BFGS: 90 15:08:57 -476.543210 0.018581 BFGS: 91 15:08:57 -476.543153 0.017553 BFGS: 92 15:08:57 -476.543509 0.015325 BFGS: 93 15:08:57 -476.544282 0.022278 BFGS: 94 15:08:57 -476.545622 0.025173 BFGS: 95 15:08:57 -476.547220 0.019596 BFGS: 96 15:08:58 -476.548183 0.021065 BFGS: 97 15:08:58 -476.548067 0.034930 BFGS: 98 15:08:58 -476.542641 0.045447 BFGS: 99 15:08:58 -476.546507 0.019701 BFGS: 100 15:08:58 -476.546315 0.018092 BFGS: 101 15:08:58 -476.545241 0.013892 BFGS: 102 15:08:58 -476.545096 0.013854 BFGS: 103 15:08:59 -476.544919 0.014508 BFGS: 104 15:08:59 -476.544925 0.015226 BFGS: 105 15:08:59 -476.545132 0.017111 BFGS: 106 15:08:59 -476.545526 0.020421 BFGS: 107 15:08:59 -476.546036 0.020131 BFGS: 108 15:08:59 -476.546449 0.016328 BFGS: 109 15:09:00 -476.546652 0.013010 BFGS: 110 15:09:00 -476.546620 0.015038 BFGS: 111 15:09:00 -476.546448 0.019987 BFGS: 112 15:09:00 -476.546272 0.020346 BFGS: 113 15:09:00 -476.546205 0.015943 BFGS: 114 15:09:01 -476.546325 0.012719 BFGS: 115 15:09:01 -476.546583 0.012507 BFGS: 116 15:09:01 -476.546787 0.009956 BFGS: 117 15:09:01 -476.546843 0.005909 BFGS: 118 15:09:01 -476.546804 0.002443 BFGS: 119 15:09:01 -476.546748 0.001406 BFGS: 120 15:09:02 -476.546719 0.001290 BFGS: 121 15:09:02 -476.546714 0.001183 BFGS: 122 15:09:02 -476.546714 0.001200 BFGS: 123 15:09:02 -476.546716 0.001229 BFGS: 124 15:09:02 -476.546716 0.001237 BFGS: 125 15:09:02 -476.546714 0.001222 BFGS: 126 15:09:02 -476.546710 0.002018 BFGS: 127 15:09:03 -476.546707 0.003097 BFGS: 128 15:09:03 -476.546712 0.004308 BFGS: 129 15:09:03 -476.546737 0.005311 BFGS: 130 15:09:03 -476.546791 0.007603 BFGS: 131 15:09:03 -476.546875 0.009210 BFGS: 132 15:09:03 -476.546978 0.010202 BFGS: 133 15:09:03 -476.547040 0.009594 BFGS: 134 15:09:03 -476.546883 0.006727 BFGS: 135 15:09:04 -476.546706 0.004034 BFGS: 136 15:09:04 -476.547296 0.003826 BFGS: 137 15:09:04 -476.546841 0.003480 BFGS: 138 15:09:04 -476.547088 0.002603 BFGS: 139 15:09:04 -476.547169 0.002710 BFGS: 140 15:09:04 -476.547249 0.002926 BFGS: 141 15:09:04 -476.546838 0.008169 BFGS: 142 15:09:05 -476.546682 0.024567 BFGS: 143 15:09:05 -476.546713 0.020642 BFGS: 144 15:09:05 -476.546070 0.017753 BFGS: 145 15:09:05 -476.545589 0.015361 BFGS: 146 15:09:05 -476.545896 0.021804 BFGS: 147 15:09:05 -476.546654 0.023720 BFGS: 148 15:09:05 -476.546282 0.025794 BFGS: 149 15:09:05 -476.549084 0.036447 BFGS: 150 15:09:06 -476.547434 0.020851 BFGS: 151 15:09:06 -476.547268 0.010926 BFGS: 152 15:09:06 -476.547310 0.006527 BFGS: 153 15:09:06 -476.547385 0.007091 BFGS: 154 15:09:06 -476.547589 0.008699 BFGS: 155 15:09:06 -476.547759 0.010062 BFGS: 156 15:09:06 -476.547800 0.013316 BFGS: 157 15:09:07 -476.547489 0.011768 BFGS: 158 15:09:07 -476.547214 0.004541 BFGS: 159 15:09:07 -476.547016 0.002545 BFGS: 160 15:09:07 -476.546924 0.002715 BFGS: 161 15:09:07 -476.546901 0.002652 BFGS: 162 15:09:07 -476.546868 0.002645 BFGS: 163 15:09:07 -476.546866 0.002654 BFGS: 164 15:09:08 -476.546858 0.002754 BFGS: 165 15:09:08 -476.546854 0.002856 BFGS: 166 15:09:08 -476.546853 0.003066 BFGS: 167 15:09:08 -476.546863 0.003356 BFGS: 168 15:09:08 -476.546902 0.004241 BFGS: 169 15:09:08 -476.547006 0.006010 BFGS: 170 15:09:08 -476.547215 0.007040 BFGS: 171 15:09:08 -476.547486 0.005577 BFGS: 172 15:09:09 -476.547644 0.002228 BFGS: 173 15:09:09 -476.547645 0.000335 BFGS: 174 15:09:09 -476.547625 0.000050 BFGS: 175 15:09:09 -476.547620 0.000011 BFGS: 176 15:09:09 -476.547619 0.000004 BFGS: 177 15:09:09 -476.547619 0.000001 BFGS: 178 15:09:09 -476.547619 0.000001 BFGS: 179 15:09:10 -476.547619 0.000000 BFGS: 180 15:09:10 -476.547619 0.000000 BFGS: 181 15:09:10 -476.547619 0.000001 BFGS: 182 15:09:10 -476.547619 0.000000 BFGS: 183 15:09:10 -476.547619 0.000000 BFGS: 184 15:09:10 -476.547619 0.000000 BFGS: 185 15:09:10 -476.547619 0.000000 BFGS: 186 15:09:11 -476.547619 0.000000 BFGS: 187 15:09:11 -476.547619 0.000000 BFGS: 188 15:09:11 -476.547619 0.000000 BFGS: 189 15:09:11 -476.547619 0.000000 BFGS: 190 15:09:11 -476.547619 0.000000 BFGS: 191 15:09:12 -476.547620 0.000002 BFGS: 192 15:09:12 -476.547619 0.000001 BFGS: 193 15:09:12 -476.547620 0.000002 BFGS: 194 15:09:12 -476.547620 0.000002 BFGS: 195 15:09:12 -476.547620 0.000003 BFGS: 196 15:09:13 -476.547620 0.000001 BFGS: 197 15:09:13 -476.547619 0.000000 BFGS: 198 15:09:13 -476.547619 0.000000 BFGS: 199 15:09:13 -476.547619 0.000002 BFGS: 200 15:09:13 -476.547619 0.000002 BFGS: 201 15:09:13 -476.547619 0.000001 BFGS: 202 15:09:14 -476.547619 0.000000 BFGS: 203 15:09:14 -476.547619 0.000000 BFGS: 204 15:09:14 -476.547619 0.000000 BFGS: 205 15:09:14 -476.547619 0.000000 BFGS: 206 15:09:14 -476.547619 0.000000 BFGS: 207 15:09:15 -476.547619 0.000000 BFGS: 208 15:09:15 -476.547619 0.000000 Minimization converged after 208 steps. Maximum force component: 7.0791209989347756e-09 eV/Angstrom Maximum stress component: 6.886610498897262e-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 6.51530559e-01 3.90354748e-01] [0.00000000e+00 3.48469441e-01 8.90354748e-01] [5.00000000e-01 1.51530559e-01 3.90354748e-01] [5.00000000e-01 8.48469441e-01 8.90354748e-01] [0.00000000e+00 6.90963331e-01 8.95800445e-01] [4.10482756e-35 3.09036669e-01 3.95800445e-01] [5.00000000e-01 1.90963331e-01 8.95800445e-01] [5.00000000e-01 8.09036669e-01 3.95800445e-01] [7.30785752e-01 9.73692182e-01 5.42628838e-01] [2.69214248e-01 2.63078182e-02 4.26288383e-02] [7.30785752e-01 2.63078182e-02 4.26288383e-02] [2.69214248e-01 9.73692182e-01 5.42628838e-01] [2.30785752e-01 4.73692182e-01 5.42628838e-01] [7.69214248e-01 5.26307818e-01 4.26288383e-02] [2.30785752e-01 5.26307818e-01 4.26288383e-02] [7.69214248e-01 4.73692182e-01 5.42628838e-01] [7.69227208e-01 1.20993282e-01 6.33487443e-01] [2.30772792e-01 8.79006718e-01 1.33487443e-01] [7.69227208e-01 8.79006718e-01 1.33487443e-01] [2.30772792e-01 1.20993282e-01 6.33487443e-01] [2.69227208e-01 6.20993282e-01 6.33487443e-01] [7.30772792e-01 3.79006718e-01 1.33487443e-01] [2.69227208e-01 3.79006718e-01 1.33487443e-01] [7.30772792e-01 6.20993282e-01 6.33487443e-01] [5.95669235e-01 6.87968048e-02 7.24848126e-01] [4.04330765e-01 9.31203195e-01 2.24848126e-01] [5.95669235e-01 9.31203195e-01 2.24848126e-01] [4.04330765e-01 6.87968048e-02 7.24848126e-01] [9.56692352e-02 5.68796805e-01 7.24848126e-01] [9.04330765e-01 4.31203195e-01 2.24848126e-01] [9.56692352e-02 4.31203195e-01 2.24848126e-01] [9.04330765e-01 5.68796805e-01 7.24848126e-01] [2.71649668e-01 7.59170174e-01 4.19039857e-01] [7.28350332e-01 2.40829826e-01 9.19039857e-01] [2.71649668e-01 2.40829826e-01 9.19039857e-01] [7.28350332e-01 7.59170174e-01 4.19039857e-01] [7.71649668e-01 2.59170174e-01 4.19039857e-01] [2.28350332e-01 7.40829826e-01 9.19039857e-01] [7.71649668e-01 7.40829826e-01 9.19039857e-01] [2.28350332e-01 2.59170174e-01 4.19039857e-01] [5.94620044e-01 2.74690939e-01 2.54995761e-01] [4.05379956e-01 7.25309061e-01 7.54995761e-01] [5.94620044e-01 7.25309061e-01 7.54995761e-01] [4.05379956e-01 2.74690939e-01 2.54995761e-01] [9.46200435e-02 7.74690939e-01 2.54995761e-01] [9.05379956e-01 2.25309061e-01 7.54995761e-01] [9.46200435e-02 2.25309061e-01 7.54995761e-01] [9.05379956e-01 7.74690939e-01 2.54995761e-01] [2.93872635e-38 7.23911081e-01 1.93381776e-01] [0.00000000e+00 2.76088919e-01 6.93381776e-01] [5.00000000e-01 2.23911081e-01 1.93381776e-01] [5.00000000e-01 7.76088919e-01 6.93381776e-01] [1.79997438e-37 6.20385143e-01 6.89022474e-01] [0.00000000e+00 3.79614857e-01 1.89022474e-01] [5.00000000e-01 1.20385143e-01 6.89022474e-01] [5.00000000e-01 8.79614857e-01 1.89022474e-01] [7.09128026e-01 4.66523041e-02 7.35041336e-01] [2.90871974e-01 9.53347696e-01 2.35041336e-01] [7.09128026e-01 9.53347696e-01 2.35041336e-01] [2.90871974e-01 4.66523041e-02 7.35041336e-01] [2.09128026e-01 5.46652304e-01 7.35041336e-01] [7.90871974e-01 4.53347696e-01 2.35041336e-01] [2.09128026e-01 4.53347696e-01 2.35041336e-01] [7.90871974e-01 5.46652304e-01 7.35041336e-01] [2.94148514e-01 7.10443446e-01 6.80678912e-01] [7.05851486e-01 2.89556554e-01 1.80678912e-01] [2.94148514e-01 2.89556554e-01 1.80678912e-01] [7.05851486e-01 7.10443446e-01 6.80678912e-01] [7.94148514e-01 2.10443446e-01 6.80678912e-01] [2.05851486e-01 7.89556554e-01 1.80678912e-01] [7.94148514e-01 7.89556554e-01 1.80678912e-01] [2.05851486e-01 2.10443446e-01 6.80678912e-01]] cellpar = Cell([13.637317876756606, 17.12626448651402, 4.994780206132901]) forces = [[ 0.00000000e+00 1.08587269e-10 -1.03926379e-09] [ 0.00000000e+00 -1.08587269e-10 -1.03926379e-09] [ 0.00000000e+00 1.08587269e-10 -1.03926379e-09] [ 0.00000000e+00 -1.08587269e-10 -1.03926379e-09] [ 0.00000000e+00 1.10793859e-09 -1.18590605e-09] [ 0.00000000e+00 -1.10793859e-09 -1.18590605e-09] [ 0.00000000e+00 1.10793859e-09 -1.18590605e-09] [ 0.00000000e+00 -1.10793859e-09 -1.18590605e-09] [ 1.77614894e-09 1.28006632e-09 -9.17726997e-10] [-1.77614894e-09 -1.28006632e-09 -9.17726997e-10] [ 1.77614894e-09 -1.28006632e-09 -9.17726997e-10] [-1.77614894e-09 1.28006632e-09 -9.17726997e-10] [ 1.77614894e-09 1.28006632e-09 -9.17726997e-10] [-1.77614894e-09 -1.28006632e-09 -9.17726997e-10] [ 1.77614894e-09 -1.28006632e-09 -9.17726997e-10] [-1.77614894e-09 1.28006632e-09 -9.17726997e-10] [ 1.69817926e-09 -8.71546200e-11 2.49603369e-10] [-1.69817926e-09 8.71546200e-11 2.49603369e-10] [ 1.69817926e-09 8.71546200e-11 2.49603369e-10] [-1.69817926e-09 -8.71546200e-11 2.49603369e-10] [ 1.69817926e-09 -8.71546200e-11 2.49603369e-10] [-1.69817926e-09 8.71546200e-11 2.49603369e-10] [ 1.69817926e-09 8.71546200e-11 2.49603369e-10] [-1.69817926e-09 -8.71546200e-11 2.49603369e-10] [ 3.91036609e-09 6.86777340e-10 -3.94198843e-10] [-3.91036609e-09 -6.86777340e-10 -3.94198843e-10] [ 3.91036609e-09 -6.86777340e-10 -3.94198843e-10] [-3.91036609e-09 6.86777340e-10 -3.94198843e-10] [ 3.91036609e-09 6.86777340e-10 -3.94198843e-10] [-3.91036609e-09 -6.86777340e-10 -3.94198843e-10] [ 3.91036609e-09 -6.86777340e-10 -3.94198843e-10] [-3.91036609e-09 6.86777340e-10 -3.94198843e-10] [-1.27600429e-09 -1.87454248e-09 1.91619714e-09] [ 1.27600429e-09 1.87454248e-09 1.91619714e-09] [-1.27600429e-09 1.87454248e-09 1.91619714e-09] [ 1.27600429e-09 -1.87454248e-09 1.91619714e-09] [-1.27600429e-09 -1.87454248e-09 1.91619714e-09] [ 1.27600429e-09 1.87454248e-09 1.91619714e-09] [-1.27600429e-09 1.87454248e-09 1.91619714e-09] [ 1.27600429e-09 -1.87454248e-09 1.91619714e-09] [ 2.29879460e-10 1.54681824e-09 2.92224835e-10] [-2.29879460e-10 -1.54681824e-09 2.92224835e-10] [ 2.29879460e-10 -1.54681824e-09 2.92224835e-10] [-2.29879460e-10 1.54681824e-09 2.92224835e-10] [ 2.29879460e-10 1.54681824e-09 2.92224835e-10] [-2.29879460e-10 -1.54681824e-09 2.92224835e-10] [ 2.29879460e-10 -1.54681824e-09 2.92224835e-10] [-2.29879460e-10 1.54681824e-09 2.92224835e-10] [ 0.00000000e+00 -7.40920803e-10 -2.25002287e-09] [ 0.00000000e+00 7.40920803e-10 -2.25002287e-09] [ 0.00000000e+00 -7.40920803e-10 -2.25002287e-09] [ 0.00000000e+00 7.40920803e-10 -2.25002287e-09] [ 0.00000000e+00 -4.28790146e-09 5.00541680e-09] [ 0.00000000e+00 4.28790146e-09 5.00541680e-09] [ 0.00000000e+00 -4.28790146e-09 5.00541680e-09] [ 0.00000000e+00 4.28790146e-09 5.00541680e-09] [-7.07912100e-09 -6.15572012e-10 7.30449468e-10] [ 7.07912100e-09 6.15572012e-10 7.30449468e-10] [-7.07912100e-09 6.15572012e-10 7.30449468e-10] [ 7.07912100e-09 -6.15572012e-10 7.30449468e-10] [-7.07912100e-09 -6.15572012e-10 7.30449468e-10] [ 7.07912100e-09 6.15572012e-10 7.30449468e-10] [-7.07912100e-09 6.15572012e-10 7.30449468e-10] [ 7.07912100e-09 -6.15572012e-10 7.30449468e-10] [-3.09298995e-09 4.23054395e-09 -2.14167130e-09] [ 3.09298995e-09 -4.23054395e-09 -2.14167130e-09] [-3.09298995e-09 -4.23054395e-09 -2.14167130e-09] [ 3.09298995e-09 4.23054395e-09 -2.14167130e-09] [-3.09298995e-09 4.23054395e-09 -2.14167130e-09] [ 3.09298995e-09 -4.23054395e-09 -2.14167130e-09] [-3.09298995e-09 -4.23054395e-09 -2.14167130e-09] [ 3.09298995e-09 4.23054395e-09 -2.14167130e-09]] stress = [6.88661050e-11 2.90256209e-11 4.52778914e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.522703834395389 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1